<?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-KIMIK2106</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000006626</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(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="-0.0023"
                        y3="1.6164"
                        z3="0.0001"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.0235"
                        y3="2.3472"
                        z3="-1.2592"/>
                  <atom elementType="O" id="a3" x3="0.0604" y3="2.3462" z3="1.2596"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.7904"
                        y3="-1.8261"
                        z3="0.0046"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.7803"
                        y3="-1.8338"
                        z3="-0.0048"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.4202"
                        y3="0.5969"
                        z3="0.0009"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.4352"
                        y3="0.5793"
                        z3="-0.0008"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.9856"
                        y3="0.1899"
                        z3="1.2095"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.9786"
                        y3="0.1869"
                        z3="-1.2094"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.9876"
                        y3="0.1896"
                        z3="-1.2066"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.9807"
                        y3="0.1862"
                        z3="1.2066"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.1179"
                        y3="-0.6246"
                        z3="1.2106"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.1096"
                        y3="-0.6294"
                        z3="-1.2107"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.1201"
                        y3="-0.6249"
                        z3="-1.2054"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.1118"
                        y3="-0.6301"
                        z3="1.2053"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.6852"
                        y3="-1.0319"
                        z3="0.0033"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.6762"
                        y3="-1.0377"
                        z3="-0.0034"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.5565"
                        y3="0.4903"
                        z3="2.1612"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.5472"
                        y3="0.4890"
                        z3="-2.1585"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.5607"
                        y3="0.4868"
                        z3="-2.1604"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.5515"
                        y3="0.4842"
                        z3="2.1580"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.5528"
                        y3="-0.9397"
                        z3="2.1552"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.5389"
                        y3="-0.9415"
                        z3="-2.1589"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.5517"
                        y3="-0.9369"
                        z3="-2.1527"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.5477"
                        y3="-0.9469"
                        z3="2.1490"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.0472"
                        y3="-2.0101"
                        z3="-0.9154"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.0349"
                        y3="-2.0178"
                        z3="-0.9254"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
               </bondArray>
               <formula concise="C 12 H 10 O 4 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.19099999999986</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/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,13,15,8,10,9,11,16,17,6,7,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:27SO1O1OOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s7;s6;s7;s8;s9;s10;s11;s4s12s14;s5s13s15;s8;s9;s10;s11;s12;s13;s14;s15;s4;s5;/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-4036.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=000006626.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000006626</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 1 1 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">2 3 6 7 16 26 17 27 8 10 9 11 12 18 13 19 14 20 15 21 16 22 17 23 16 24 17 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.4561 1.457 1.7464 1.7726 1.361 0.9727 1.3612 0.9727 1.395 1.395 1.382 1.382 1.3948 1.0863 1.3948 1.0854 1.395 1.0864 1.3949 1.0854 1.3947 1.0866 1.3947 1.0866 1.395 1.0867 1.3949 1.0867</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">2 2 2 3 3 6 16 17 1 1 8 1 1 9 6 6 12 7 7 13 6 6 14 7 7 15 8 8 16 9 9 17 10 10 16 11 11 17 4 4 12 5 5 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 1 1 1 1 1 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">3 6 7 6 7 7 26 27 8 10 10 9 11 11 12 18 18 13 19 19 14 20 20 15 21 21 16 22 22 17 23 23 16 24 24 17 25 25 12 14 14 13 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">119.7904 106.3533 107.7585 109.0839 104.9871 108.4741 108.897 108.8997 119.986 120.0201 119.994 119.0411 119.0837 121.8752 120.0049 121.214 118.7799 119.0654 121.9636 118.9694 119.997 121.3491 118.6519 119.0593 122.114 118.8238 120.0023 119.6654 120.3322 119.9947 119.2913 120.7139 119.9983 119.2949 120.7068 119.9947 119.6732 120.332 119.9928 120.0037 120.0035 119.9892 120.0002 120.0106</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="64">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">2 2 3 3 7 7 2 2 3 3 6 6 26 26 27 27 1 1 10 10 1 1 8 8 1 1 11 11 1 1 9 9 6 6 18 18 7 7 19 19 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 24 11 11 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">6 6 6 6 6 6 7 7 7 7 7 7 16 16 17 17 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">8 10 8 10 8 10 9 11 9 11 9 11 12 14 13 15 12 18 12 18 14 20 14 20 13 19 13 19 15 21 15 21 16 22 16 22 17 23 17 23 16 24 16 24 17 25 17 25 4 14 4 14 5 15 5 15 4 12 4 12 5 13 5 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">-154.3271 25.6649 -23.8304 156.1616 90.004 -90.004 -24.749 155.2472 -153.4896 26.5066 90.0042 -89.9996 179.9868 0.0082 -0.0121 -179.9966 -179.9864 -0.3888 0.0215 179.6192 179.992 0.5155 -0.016 -179.4925 -179.9875 -0.4469 0.0164 179.557 179.9903 0.6071 -0.0136 -179.3969 -0.0188 179.8997 -179.6262 0.2923 -0.017 179.8973 -179.5716 0.3428 0.0077 -179.892 179.4982 -0.4015 0.0115 -179.8686 179.4153 -0.4649 -179.9682 0.0105 0.1139 -179.9075 -179.9691 0.0154 0.1178 -179.8977 179.9737 -0.0049 -0.128 179.8933 179.9718 -0.0126 -0.1488 179.8667</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">146</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 8001 NPrTT= 40856 LenC2= 7115 LenP2D= 23323.</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= 198 RedAO= T EigKep= 5.84D-04 NBF= 198</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 7 out of a maximum of 146</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="75">0.00731 0.01016 0.01728 0.01757 0.02152 0.02155 0.02156 0.02157 0.02157 0.02158 0.02158 0.02160 0.02163 0.02166 0.02180 0.02191 0.02202 0.02207 0.02211 0.02250 0.02299 0.02649 0.09963 0.10525 0.12431 0.13339 0.15819 0.15986 0.15991 0.15995 0.15999 0.15999 0.16001 0.16019 0.16206 0.16626 0.19166 0.20883 0.21999 0.22166 0.22987 0.23327 0.24002 0.24843 0.24957 0.24991 0.25002 0.25860 0.29398 0.35170 0.35198 0.35201 0.35210 0.35236 0.35315 0.35338 0.35427 0.38088 0.42388 0.42430 0.42613 0.43138 0.46352 0.46486 0.46491 0.46517 0.46580 0.47696 0.48471 0.49574 0.52729 0.52801 0.52825 0.53685 0.92985</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.32323728D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00122431 0.00000069</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000056 0.00000034</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="136">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="136">3.09992 3.09725 3.57042 3.56914 2.64532 1.86972 2.64525 1.86973 2.65750 2.65129 2.65125 2.65750 2.66063 2.06887 2.66655 2.06893 2.66656 2.06889 2.66061 2.06879 2.67779 2.06599 2.68097 2.07322 2.68102 2.07321 2.67786 2.06599 2.15960 1.85596 1.85568 1.85940 1.85976 1.85416 1.94485 1.94488 2.06710 2.06254 2.15187 2.06184 2.06783 2.15184 2.06545 2.09917 2.11812 2.06327 2.09764 2.12185 2.06320 2.09812 2.12143 2.06543 2.09969 2.11762 2.08595 2.12066 2.07653 2.08622 2.09310 2.10382 2.08625 2.09306 2.10383 2.08598 2.12061 2.07654 2.02969 2.14025 2.11319 2.14030 2.02966 2.11317 -2.73113 0.35036 -0.39782 2.68367 1.58019 -1.62150 -0.34005 2.74151 -2.67341 0.40815 1.63200 -1.56962 3.12255 -0.00770 0.00758 -3.12271 3.10909 -0.00074 0.03088 -3.07895 -3.10823 0.00221 -0.02986 3.08057 3.10830 -0.00242 0.02983 -3.08088 -3.10949 0.00058 -0.03122 3.07885 -0.00883 -3.13962 3.10064 -0.03015 -0.00666 -3.13844 3.10361 -0.02818 0.00691 3.13855 -3.10309 0.02855 0.00932 3.13995 -3.10041 0.03022 3.13992 -0.01282 -0.01221 3.11824 3.13950 -0.01392 -0.01196 3.11780 -3.13964 0.01382 0.01197 -3.11775 -3.14016 0.01254 0.01211 -3.11837</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="136">-0.00008 -0.00018 -0.00019 -0.00002 -0.00001 0.00005 0.00000 0.00005 0.00008 0.00009 0.00012 0.00011 -0.00006 0.00003 -0.00010 0.00003 -0.00010 0.00004 -0.00006 0.00004 0.00006 0.00000 0.00004 0.00000 0.00004 0.00000 0.00006 0.00000 -0.00001 0.00004 -0.00001 -0.00002 0.00004 -0.00004 0.00003 0.00003 0.00007 0.00002 -0.00010 0.00006 0.00006 -0.00012 0.00005 -0.00004 -0.00001 0.00007 -0.00008 0.00001 0.00006 -0.00008 0.00002 0.00006 -0.00007 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00004 0.00006 -0.00001 0.00005 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="136">-0.00031 -0.00035 -0.00081 -0.00053 -0.00009 0.00007 -0.00008 0.00008 0.00016 0.00036 0.00045 0.00028 -0.00001 0.00013 -0.00013 0.00012 -0.00012 0.00010 -0.00001 0.00015 0.00011 0.00004 0.00024 0.00009 0.00021 0.00011 0.00011 0.00004 0.00016 0.00005 -0.00022 -0.00016 0.00011 0.00006 0.00023 0.00025 0.00023 0.00026 -0.00054 0.00033 0.00022 -0.00060 0.00037 -0.00026 -0.00011 0.00033 -0.00027 -0.00007 0.00029 -0.00031 0.00001 0.00038 -0.00027 -0.00012 -0.00004 -0.00009 0.00013 0.00000 0.00002 -0.00002 0.00003 0.00001 -0.00004 -0.00004 -0.00008 0.00012 -0.00021 0.00032 -0.00012 0.00033 -0.00025 -0.00008 -0.00018 -0.00103 -0.00006 -0.00091 0.00002 -0.00083 0.00042 -0.00051 0.00029 -0.00064 0.00040 -0.00053 -0.00009 0.00004 -0.00004 0.00009 -0.00065 -0.00040 0.00022 0.00047 0.00065 0.00035 -0.00021 -0.00051 -0.00063 -0.00049 0.00032 0.00046 0.00062 0.00038 -0.00032 -0.00056 -0.00003 -0.00009 -0.00029 -0.00034 -0.00008 -0.00013 -0.00023 -0.00027 0.00002 0.00010 0.00033 0.00041 0.00009 0.00019 0.00033 0.00044 -0.00004 -0.00017 0.00001 -0.00011 -0.00001 -0.00015 0.00003 -0.00010 0.00004 0.00017 -0.00004 0.00009 0.00002 0.00015 -0.00008 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="136">0.00003 -0.00008 -0.00051 -0.00008 -0.00002 0.00004 0.00001 0.00003 0.00008 -0.00006 -0.00009 0.00002 -0.00015 -0.00002 -0.00017 0.00000 -0.00019 0.00003 -0.00015 -0.00001 0.00004 -0.00004 -0.00012 -0.00008 -0.00009 -0.00008 0.00002 -0.00004 -0.00018 0.00010 0.00009 -0.00001 0.00005 -0.00004 0.00008 0.00002 0.00021 -0.00006 -0.00013 0.00005 0.00012 -0.00015 0.00002 -0.00003 0.00002 0.00011 -0.00028 0.00018 0.00012 -0.00028 0.00017 0.00008 -0.00019 0.00012 0.00002 0.00010 -0.00012 0.00003 0.00009 -0.00012 -0.00001 0.00011 -0.00010 0.00000 0.00013 -0.00013 0.00007 -0.00004 -0.00003 -0.00004 0.00011 -0.00006 -0.00105 -0.00077 -0.00121 -0.00094 -0.00118 -0.00090 -0.00060 -0.00029 -0.00047 -0.00016 -0.00046 -0.00015 0.00031 -0.00014 0.00011 -0.00030 0.00067 0.00015 0.00037 -0.00015 -0.00064 0.00006 -0.00034 0.00037 0.00033 0.00007 -0.00001 -0.00027 -0.00022 -0.00001 0.00011 0.00032 -0.00038 -0.00028 0.00015 0.00025 -0.00023 -0.00010 0.00002 0.00015 0.00031 0.00030 -0.00039 -0.00041 0.00002 -0.00007 -0.00018 -0.00028 -0.00006 0.00038 -0.00015 0.00028 -0.00007 0.00036 -0.00020 0.00024 0.00012 -0.00034 0.00014 -0.00033 0.00015 -0.00026 0.00024 -0.00017</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="136">-0.00028 -0.00043 -0.00131 -0.00062 -0.00010 0.00011 -0.00007 0.00011 0.00024 0.00030 0.00036 0.00030 -0.00016 0.00011 -0.00030 0.00011 -0.00031 0.00013 -0.00016 0.00014 0.00015 0.00000 0.00012 0.00001 0.00012 0.00002 0.00012 0.00000 -0.00002 0.00015 -0.00013 -0.00018 0.00017 0.00003 0.00031 0.00027 0.00044 0.00020 -0.00067 0.00037 0.00034 -0.00075 0.00039 -0.00029 -0.00009 0.00044 -0.00055 0.00012 0.00042 -0.00058 0.00018 0.00046 -0.00046 0.00000 -0.00002 0.00001 0.00001 0.00003 0.00011 -0.00014 0.00001 0.00013 -0.00014 -0.00004 0.00004 -0.00001 -0.00014 0.00029 -0.00014 0.00029 -0.00014 -0.00014 -0.00122 -0.00180 -0.00127 -0.00185 -0.00115 -0.00173 -0.00018 -0.00080 -0.00018 -0.00079 -0.00006 -0.00068 0.00022 -0.00010 0.00007 -0.00022 0.00002 -0.00025 0.00059 0.00032 0.00001 0.00041 -0.00055 -0.00015 -0.00030 -0.00041 0.00031 0.00019 0.00040 0.00037 -0.00021 -0.00024 -0.00042 -0.00037 -0.00014 -0.00010 -0.00031 -0.00023 -0.00020 -0.00012 0.00033 0.00040 -0.00007 0.00000 0.00011 0.00012 0.00015 0.00015 -0.00010 0.00021 -0.00015 0.00017 -0.00009 0.00021 -0.00016 0.00014 0.00017 -0.00017 0.00010 -0.00024 0.00017 -0.00011 0.00017 -0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="136">3.09964 3.09682 3.56910 3.56853 2.64521 1.86984 2.64517 1.86984 2.65774 2.65160 2.65160 2.65780 2.66047 2.06897 2.66624 2.06905 2.66625 2.06902 2.66045 2.06893 2.67794 2.06599 2.68110 2.07323 2.68114 2.07323 2.67798 2.06599 2.15958 1.85610 1.85555 1.85922 1.85992 1.85419 1.94516 1.94515 2.06754 2.06274 2.15120 2.06221 2.06817 2.15109 2.06584 2.09887 2.11803 2.06371 2.09709 2.12196 2.06362 2.09754 2.12161 2.06588 2.09924 2.11763 2.08592 2.12067 2.07654 2.08625 2.09321 2.10368 2.08626 2.09319 2.10369 2.08594 2.12066 2.07654 2.02955 2.14053 2.11305 2.14058 2.02952 2.11303 -2.73235 0.34857 -0.39909 2.68183 1.57904 -1.62322 -0.34023 2.74072 -2.67359 0.40736 1.63194 -1.57029 3.12277 -0.00780 0.00765 -3.12293 3.10912 -0.00099 0.03148 -3.07863 -3.10822 0.00262 -0.03041 3.08043 3.10800 -0.00283 0.03014 -3.08069 -3.10909 0.00095 -0.03143 3.07861 -0.00925 -3.13999 3.10049 -0.03025 -0.00697 -3.13867 3.10340 -0.02830 0.00724 3.13894 -3.10316 0.02855 0.00943 3.14007 -3.10026 0.03037 3.13981 -0.01261 -0.01235 3.11841 3.13942 -0.01371 -0.01213 3.11793 -3.13947 0.01365 0.01207 -3.11799 -3.13999 0.01243 0.01228 -3.11848</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">0.000186 0.000043 0.004208 0.001224</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.404899e-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="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 1 1 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">2 3 6 7 16 26 17 27 8 10 9 11 12 18 13 19 14 20 15 21 16 22 17 23 16 24 17 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.6404 1.639 1.8894 1.8887 1.3998 0.9894 1.3998 0.9894 1.4063 1.403 1.403 1.4063 1.4079 1.0948 1.4111 1.0948 1.4111 1.0948 1.4079 1.0948 1.417 1.0933 1.4187 1.0971 1.4187 1.0971 1.4171 1.0933</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="44">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">2 2 2 3 3 6 16 17 1 1 8 1 1 9 6 6 12 7 7 13 6 6 14 7 7 15 8 8 16 9 9 17 10 10 16 11 11 17 4 4 12 5 5 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 1 1 1 1 1 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">3 6 7 6 7 7 26 27 8 10 10 9 11 11 12 18 18 13 19 19 14 20 20 15 21 21 16 22 22 17 23 23 16 24 24 17 25 25 12 14 14 13 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">123.736 106.3384 106.3224 106.5359 106.5563 106.2357 111.4316 111.4333 118.4362 118.1747 123.2931 118.1348 118.478 123.2915 118.3416 120.2734 121.3592 118.2167 120.186 121.5728 118.2127 120.2137 121.5488 118.3402 120.3037 121.3308 119.5159 121.5049 118.9763 119.5314 119.9261 120.5402 119.533 119.9238 120.5407 119.5178 121.5022 118.9771 116.2926 122.627 121.0771 122.6299 116.2912 121.0757</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">2 2 3 3 7 7 2 2 3 3 6 6 26 26 27 27 1 1 10 10 1 1 8 8 1 1 11 11 1 1 9 9 6 6 18 18 7 7 19 19 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 24 11 11 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">6 6 6 6 6 6 7 7 7 7 7 7 16 16 17 17 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">8 10 8 10 8 10 9 11 9 11 9 11 12 14 13 15 12 18 12 18 14 20 14 20 13 19 13 19 15 21 15 21 16 22 16 22 17 23 17 23 16 24 16 24 17 25 17 25 4 14 4 14 5 15 5 15 4 12 4 12 5 13 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">-156.4822 20.0744 -22.7934 153.7632 90.5384 -92.905 -19.4836 157.0772 -153.1753 23.3854 93.5069 -89.9324 178.9091 -0.4413 0.4342 -178.9182 178.1379 -0.0422 1.7696 -176.4106 -178.0883 0.1265 -1.711 176.5038 178.0922 -0.1384 1.7091 -176.5216 -178.1604 0.0335 -1.789 176.4049 -0.5061 -179.887 177.6533 -1.7275 -0.3813 -179.8191 177.8235 -1.6143 0.3958 179.8256 -177.7939 1.6358 0.5341 179.9059 -177.6404 1.7315 179.904 -0.7347 -0.6994 178.6619 179.8802 -0.7977 -0.6855 178.6366 -179.888 0.792 0.6859 -178.6341 -179.9181 0.7186 0.6941</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-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|-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|-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="-0.0023"
                                 y3="1.6164"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.0235"
                                 y3="2.3472"
                                 z3="-1.2592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="0.0604" y3="2.3462" z3="1.2596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.7904"
                                 y3="-1.8261"
                                 z3="0.0046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.7803"
                                 y3="-1.8338"
                                 z3="-0.0048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.4202"
                                 y3="0.5969"
                                 z3="0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.4352"
                                 y3="0.5793"
                                 z3="-0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.9856"
                                 y3="0.1899"
                                 z3="1.2095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.9786"
                                 y3="0.1869"
                                 z3="-1.2094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.9876"
                                 y3="0.1896"
                                 z3="-1.2066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.9807"
                                 y3="0.1862"
                                 z3="1.2066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.1179"
                                 y3="-0.6246"
                                 z3="1.2106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.1096"
                                 y3="-0.6294"
                                 z3="-1.2107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.1201"
                                 y3="-0.6249"
                                 z3="-1.2054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.1118"
                                 y3="-0.6301"
                                 z3="1.2053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.6852"
                                 y3="-1.0319"
                                 z3="0.0033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.6762"
                                 y3="-1.0377"
                                 z3="-0.0034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.5565"
                                 y3="0.4903"
                                 z3="2.1612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.5472"
                                 y3="0.4890"
                                 z3="-2.1585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.5607"
                                 y3="0.4868"
                                 z3="-2.1604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.5515"
                                 y3="0.4842"
                                 z3="2.1580">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.5528"
                                 y3="-0.9397"
                                 z3="2.1552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.5389"
                                 y3="-0.9415"
                                 z3="-2.1589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.5517"
                                 y3="-0.9369"
                                 z3="-2.1527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.5477"
                                 y3="-0.9469"
                                 z3="2.1490">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.0472"
                                 y3="-2.0101"
                                 z3="-0.9154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.0349"
                                 y3="-2.0178"
                                 z3="-0.9254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 10 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.19099999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,13,15,8,10,9,11,16,17,6,7,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:27SO1O1OOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s7;s6;s7;s8;s9;s10;s11;s4s12s14;s5s13s15;s8;s9;s10;s11;s12;s13;s14;s15;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 1.456144 0.000000 1.457010 2.520197 0.000000 5.897180 6.460415 6.520228 0.000000 5.897217 6.490822 6.430285 9.570708 0.000000 1.746374 2.569469 2.614680 4.150806 6.659920 0.000000 1.772564 2.614736 2.569167 6.674135 4.124653 2.855455 0.000000 2.725991 3.820767 2.972920 3.658270 7.165702 1.395005 3.649429 0.000000 2.725862 2.945807 3.799741 7.165565 3.658389 3.631084 1.382019 4.643917 0.000000 2.726408 2.918166 3.863595 3.658653 7.165399 1.394952 3.649847 2.416101 3.966202 0.000000 2.726427 3.842774 2.890668 7.165330 3.658640 3.631599 1.381996 3.966303 2.416001 4.644454 0.000000 4.024221 4.950436 4.350821 2.386482 8.082136 2.416117 4.862878 1.394817 5.699934 2.789867 5.162667 0.000000 4.024124 4.321900 4.924855 8.082020 2.386632 4.846739 2.393414 5.699972 1.394815 5.162579 2.789795 6.681652 0.000000 4.024591 4.292459 5.001924 2.386815 8.082029 2.416116 4.863324 2.789755 5.162923 1.394980 5.700332 2.416001 6.229704 0.000000 4.024536 4.976764 4.262904 8.081885 2.386866 4.847178 2.393389 5.162936 2.789697 5.700268 1.394896 6.229705 2.416001 6.681922 0.000000 4.536216 5.140065 5.198016 1.360964 8.503399 2.789842 5.367912 2.415855 5.919016 2.416147 5.918963 1.394739 6.914124 1.394971 6.914149 0.000000 4.536036 5.169368 5.110769 8.503232 1.361181 5.352124 2.763472 5.918962 2.415766 5.918833 2.415937 6.914061 1.394746 6.914109 1.394862 7.361405 0.000000 2.890327 4.182978 2.621376 4.524902 7.088585 2.167219 3.692213 1.086324 4.893866 3.408569 3.676346 2.141171 5.864804 3.875888 4.895106 3.391900 5.865273 0.000000 2.886440 2.593983 4.164514 7.085468 4.526230 3.671527 2.162491 4.890149 1.085431 3.672950 3.406392 5.861237 2.142484 4.892122 3.874985 5.862126 3.392331 5.319094 0.000000 2.893504 2.576089 4.216839 4.524124 7.088023 2.168659 3.694299 3.409533 3.677089 1.086419 4.895770 3.876045 4.894848 2.140007 5.865804 3.391393 5.865311 4.321603 3.107901 0.000000 2.890104 4.198649 2.549028 7.084795 4.525039 3.673797 2.164021 3.673873 3.407372 4.892091 1.085439 4.891861 3.875038 5.862287 2.140990 5.862109 3.391486 3.108008 4.316505 5.323004 0.000000 4.876900 5.909128 4.965325 2.634851 8.654800 3.398548 5.642326 2.150921 6.571617 3.876451 5.726003 1.086598 7.470819 3.402934 6.739069 2.157940 7.545038 2.455636 6.830753 4.962637 5.299186 0.000000 4.872805 4.931095 5.881758 8.651040 2.641481 5.623529 3.375764 6.568583 2.146945 5.720880 3.876375 7.467727 1.086641 6.734366 3.405470 7.541280 2.162010 6.832014 2.452183 5.295844 4.961653 8.300824 0.000000 4.873616 4.902229 5.955653 2.641779 8.651019 3.396149 5.639034 3.876433 5.721622 2.147211 6.569148 3.405510 6.734600 1.086738 7.468100 2.162217 7.541365 4.962606 5.294526 2.447665 6.829664 4.307901 7.090604 0.000000 4.877579 5.934677 4.878197 8.654210 2.635289 5.628293 3.378399 5.726463 3.876394 6.572003 2.151168 6.739043 3.402987 7.470960 1.086711 7.544938 2.158143 5.302693 4.961690 6.835362 2.456205 7.100506 4.307912 8.300976 0.000000 6.280180 6.658966 7.056596 0.972729 9.871172 4.559735 7.040099 4.327655 7.367164 3.779501 7.662767 3.187740 8.278099 2.390940 8.542309 1.912048 8.824682 5.282277 7.160790 4.465447 7.694814 3.578767 8.741242 2.217925 9.186580 0.000000 6.279916 6.689698 6.968814 9.871077 0.972719 7.025881 4.534055 7.662843 3.779197 7.366627 4.327953 8.542345 2.390780 8.277838 3.188088 8.824660 1.912262 7.698326 4.468628 7.162415 5.282181 9.187001 2.217647 8.740956 3.579180 10.082108 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7652342 0.2403340 0.2194114</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.785537"
                                 y3="-1.044561"
                                 z3="-0.001511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.779296"
                                 y3="-1.055324"
                                 z3="-0.015231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.600823"
                                 y3="0.50946"
                                 z3="2.159556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.654225"
                                 y3="0.581737"
                                 z3="-2.183349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.650905"
                                 y3="0.566849"
                                 z3="-2.179212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.594401"
                                 y3="0.485759"
                                 z3="2.154609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.668464"
                                 y3="-0.981522"
                                 z3="2.163333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.706216"
                                 y3="-0.901261"
                                 z3="-2.199059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.706537"
                                 y3="-0.910421"
                                 z3="-2.186473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.656791"
                                 y3="-1.011555"
                                 z3="2.149829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.281809"
                                 y3="-2.067505"
                                 z3="-0.817231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.274534"
                                 y3="-2.075453"
                                 z3="-0.836329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 10 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.19099999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,13,15,8,10,9,11,16,17,6,7,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:27SO1O1OOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s7;s6;s7;s8;s9;s10;s11;s4s12s14;s5s13s15;s8;s9;s10;s11;s12;s13;s14;s15;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 1.640408 0.000000 1.638994 2.891986 0.000000 6.060697 6.714177 6.685293 0.000000 6.060023 6.712876 6.685649 9.843582 0.000000 1.889383 2.829217 2.831750 4.172133 6.866542 0.000000 1.888709 2.828363 2.831561 6.867182 4.172110 3.021989 0.000000 2.842155 4.086620 3.093404 3.688973 7.351004 1.406287 3.793398 0.000000 2.834537 3.066699 4.070892 7.422374 3.744747 3.817501 1.402979 4.821214 0.000000 2.835737 3.070881 4.073637 3.744804 7.411731 1.403003 3.811956 2.472273 4.164085 0.000000 2.842147 4.088177 3.096724 7.341553 3.688953 3.787630 1.406288 4.100083 2.472234 4.808917 0.000000 4.154295 5.208002 4.474295 2.392660 8.293975 2.416578 5.020210 1.407945 5.901306 2.845836 5.310824 0.000000 4.150385 4.454866 5.198907 8.359683 2.472619 5.040337 2.414856 5.889650 1.411075 5.377293 2.843096 6.899232 0.000000 4.151416 4.458291 5.200887 2.472640 8.350104 2.414833 5.036265 2.843072 5.380739 1.411083 5.876644 2.469061 6.470254 0.000000 4.154044 5.208782 4.476813 8.285414 2.392640 5.015540 2.416550 5.313848 2.845760 5.887922 1.407932 6.399537 2.469052 6.885190 0.000000 4.662482 5.349879 5.353690 1.399842 8.741849 2.773693 5.527761 2.440512 6.126675 2.444912 6.075994 1.417026 7.142623 1.418736 7.096637 0.000000 4.661830 5.348602 5.353904 8.742403 1.399804 5.527432 2.773710 6.085027 2.444862 6.117185 2.440555 7.104698 1.418710 7.134521 1.417061 7.564854 0.000000 2.946199 4.413566 2.632760 4.577801 7.247780 2.174519 3.797492 1.094798 5.030175 3.453465 3.785199 2.187511 6.022804 3.936892 5.028965 3.443569 6.010319 0.000000 2.933605 2.585106 4.384318 7.372220 4.656836 3.838722 2.170636 5.054571 1.094832 3.871679 3.453394 6.064260 2.192611 5.123654 3.939633 6.082457 3.449149 5.427835 0.000000 2.935556 2.592680 4.389320 4.656618 7.354506 2.170934 3.829470 3.453594 3.864350 1.094808 5.040484 3.939684 5.111970 2.192346 6.047180 3.449011 6.066411 4.339437 3.305166 0.000000 2.947303 4.417523 2.639902 7.230808 4.577449 3.788066 2.174810 3.777739 3.453607 5.016102 1.094759 5.017482 3.936886 6.005979 2.187168 5.994536 3.443386 3.195315 4.339431 5.414848 0.000000 5.029590 6.194676 5.088215 2.584074 8.883310 3.422585 5.821645 2.187766 6.791517 3.938634 5.900949 1.093276 7.709045 3.448470 6.935721 2.168923 7.760201 2.549152 7.047584 5.032464 5.463582 0.000000 5.011279 5.040563 6.171576 8.978812 2.741015 5.839086 3.414208 6.784004 2.177014 5.966931 3.940092 7.718050 1.097099 7.013990 3.462685 7.808721 2.190475 7.010872 2.531836 5.554681 5.033687 8.568710 0.000000 5.012461 5.045204 6.174576 2.741015 8.963432 3.414183 5.832752 3.940066 5.967346 2.176994 6.768371 3.462684 7.009718 1.097097 7.699853 2.190501 7.795703 5.033692 5.564559 2.531403 6.992441 4.350553 7.412769 0.000000 5.029545 6.196405 5.092050 8.868830 2.584073 5.814664 3.422547 5.900863 3.938561 6.775404 2.187727 6.931354 3.448470 7.690713 1.093277 7.747103 2.168964 5.473215 5.032422 7.028768 2.548612 7.325329 4.350567 8.545896 0.000000 6.523415 6.972959 7.310301 0.989413 10.238976 4.656142 7.319124 4.422150 7.716587 3.940300 7.920927 3.241828 8.649270 2.541113 8.829168 1.987622 9.152668 5.389960 7.549392 4.688099 7.914116 3.558933 9.168105 2.386451 9.477185 0.000000 6.522615 6.970689 7.309617 10.244318 0.989418 7.320688 4.656177 7.933060 3.940315 7.708524 4.422175 8.841721 2.541144 8.643462 3.241838 9.156667 1.987612 7.932694 4.688470 7.533047 5.389702 9.495887 2.386500 9.156409 3.558948 10.556363 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7126060 0.2246990 0.2060328</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= 189 189 189 190 190 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 8001 NPrTT= 40856 LenC2= 7031 LenP2D= 22852.</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= 198 RedAO= T EigKep= 7.01D-04 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 186 187 188 188 188 MxSgAt= 27 MxSgA2= 27.</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">-1160.41325672148</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.39182280031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.021433921172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.80777776166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.415954961349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.82103290700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013255145342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.94905361750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.128020710499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.95873700775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009683390249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.95990917699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001172169236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.96008001975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000170842767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.96010131907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021299316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.96010170523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000386161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.95983456650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000267138731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.95983501721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000450714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.95983491678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000100430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.95983506108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000144295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.95983506364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.95983506431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.95983506435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.95983506439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.95983506439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1160.95983506</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">1.158502229469e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.332063123856e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.710709057240e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=198153739.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138988 IEndB=      138988 NGot=  2818572288 MDV=  2624358750</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2624358750 LenY=  2624319105</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=  19701 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.00963168e-01 -2.48818074e+00 -1.24754634e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008294565 -0.104567843 0.001222470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001400040 0.088473278 -0.159019959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001362830 0.087728759 0.157378696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017339693 -0.012750679 0.016604444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017798160 -0.013161262 0.016612618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031991229 -0.031502736 0.001978282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008106418 -0.017374602 -0.004225311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000007844 -0.001607032 0.008869551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004938223 -0.005244213 -0.016458528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001382424 -0.000405165 -0.011505689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006585699 -0.006383027 0.015341497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001660087 -0.000773264 0.015175919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005626414 0.004591791 -0.012212408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007342088 0.005466858 -0.010300943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002858640 -0.001709377 0.016241339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007400520 0.005948240 -0.001761515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007682476 0.006277296 -0.001890841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003464268 0.004507764 0.003927303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004281605 0.005178303 -0.003754872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003853629 0.005082251 -0.003373085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003759448 0.005100764 0.003481553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003800086 -0.002518724 0.002918710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003821029 -0.002491718 -0.006479111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003465181 -0.002294656 -0.006460753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003920630 -0.002649295 0.002801734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009271802 -0.006496864 -0.012566896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009141093 -0.006424848 -0.012544205</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.159019959</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.032090235</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">-1161.03423945224</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.03434578429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000106332049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.03428970234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000056081953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.03435680349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067101158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.03435954865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002745160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.03424891234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000110636314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.03424929524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000382905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.03424904191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000253332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.03424933226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000290343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.03424935464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.03424935650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.03424935686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.03424935688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.03424935691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</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">-1161.03424936</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.156371472342e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.235663035489e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.664197972460e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=198153739.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138988 IEndB=      138988 NGot=  2818572288 MDV=  2624358750</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2624358750 LenY=  2624319105</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=  19701 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>
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                     <array dataType="xsd:string" dictRef="x:label" size="198">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T11:41:11.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">S O O O O C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">1.027260 -0.571692 -0.568898 -0.397912 -0.399385 -0.138510 -0.123645 -0.209933 -0.220404 -0.201671 -0.201991 -0.333713 -0.402969 -0.399511 -0.338538 0.332497 0.330596 0.276293 0.274832 0.273151 0.280044 0.265006 0.231997 0.232430 0.264662 0.360410 0.359593</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="x:label"
                               size="198">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="198">0.74101 1.22741 0.97762 1.00514 1.12187 0.65556 1.79796 1.79730 1.79654 0.20939 0.20930 0.20768 0.71024 0.70063 0.70938 0.50325 0.49356 0.26625 1.13285 0.85892 0.97769 1.01463 1.25639 1.14192 0.86472 0.50606 0.46339 0.32578 1.13286 0.85892 0.97819 1.01551 1.25767 1.13527 0.86862 0.50411 0.45734 0.32759 1.13231 0.85944 0.94945 0.89831 1.10998 1.21422 1.13081 0.34976 0.44317 0.33522 1.13231 0.85944 0.94944 0.89830 1.11048 1.21408 1.13047 0.35005 0.44334 0.33474 1.17442 0.81393 0.74232 0.57586 0.80824 0.82885 0.94024 0.08117 0.13986 -0.01588 1.17442 0.81393 0.74231 0.57580 0.80861 0.82882 0.94025 0.08186 0.13881 -0.01546 1.17440 0.81407 0.75622 0.53740 0.86083 0.80527 0.94382 0.06448 0.12801 0.12432 1.17440 0.81407 0.75623 0.53584 0.85712 0.80681 0.94618 0.05788 0.12784 0.13147 1.17440 0.81407 0.75625 0.53532 0.85769 0.80600 0.94641 0.05780 0.12734 0.13142 1.17440 0.81407 0.75624 0.53682 0.86046 0.80553 0.94392 0.06559 0.12602 0.12431 1.17435 0.81413 0.75187 0.53913 0.87257 0.82850 0.92502 0.11515 0.18040 0.12291 1.17433 0.81417 0.74603 0.53537 0.87819 0.84241 0.91214 0.15707 0.21023 0.09396 1.17433 0.81417 0.74604 0.53531 0.87836 0.84227 0.91210 0.15608 0.21169 0.09347 1.17435 0.81413 0.75188 0.53908 0.87207 0.82920 0.92481 0.11527 0.18055 0.12264 1.17450 0.81406 0.78052 0.31245 0.77080 0.78270 0.96416 0.05741 0.12566 -0.08346 1.17450 0.81406 0.78052 0.31246 0.77094 0.78257 0.96416 0.05791 0.12515 -0.08346 0.50704 0.21318 0.50652 0.21258 0.50662 0.21303 0.50713 0.21361 0.50928 0.22600 0.51167 0.25566 0.51167 0.25569 0.50928 0.22601 0.48290 0.15651 0.48290 0.15649</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">S O O O O C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">0.869912 -0.542346 -0.536081 -0.422659 -0.422647 -0.089026 -0.089350 -0.208826 -0.207837 -0.206696 -0.207363 -0.324040 -0.363900 -0.363810 -0.323981 0.301214 0.301211 0.279777 0.280901 0.280354 0.279256 0.264723 0.232671 0.232638 0.264706 0.360590 0.360610</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.57505251e-03 -2.51088907e+00 -1.23016154e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0040 -6.3820 -3.1268</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.1068</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-84.5197 -124.6135 -95.6348</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0239 -0.0697 7.4018</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">17.0697 -23.0242 5.9545 0.0239 -0.0697 7.4018</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.5130 -81.3863 5.0856 -0.0838 -61.8821 -101.5368 0.4500 -39.6460 -14.3835 -0.1481</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4550.5182 -1298.0851 -695.2788 4.1366 4.0712 3.4221 43.6624 3.3709 8.4433 -971.2347 -776.7715 -364.9160 224.7776 1.3355 -0.1603</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1161.0342494</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.95E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.015E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">12.6908683,-17.117905,4.4270367,0.0177945,-0.0517833,5.5030942</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H10O4S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0015751 -2.5108891 -1.2301615</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.00113657"
                        y3="1.6756348"
                        z3="-0.02077592">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000125235 0.000014134 0.000070302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000022534 -0.000032764 0.000075516</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000025605 -0.000078250 -0.000157170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000045509 0.000025272 0.000061901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000030466 0.000013198 0.000063529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000397617 0.000206473 0.000035372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000307530 0.000150579 -0.000003900</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000182572 -0.000109558 -0.000014961</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000272135 -0.000168864 -0.000018880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000273596 -0.000124622 -0.000000363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000224790 -0.000139045 -0.000004265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000083953 0.000033910 0.000091354</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000143499 0.000089984 -0.000047794</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000145049 0.000088595 -0.000047305</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000076709 0.000041962 0.000089570</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000086942 -0.000025646 -0.000067336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000070246 -0.000016728 -0.000061213</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000021702 0.000016715 0.000015880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000043736 0.000037417 -0.000002643</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000052537 0.000037236 -0.000005465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000039221 0.000027034 0.000015890</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002929 -0.000011518 -0.000005877</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000010788 -0.000010327 0.000006395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000011546 -0.000012487 0.000005803</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000006655 -0.000010516 -0.000007422</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000032080 -0.000022120 -0.000044300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000028153 -0.000020064 -0.000042618</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.00008654"
                        y3="2.43725351"
                        z3="-1.47366053"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.00430974"
                        y3="2.46020551"
                        z3="1.41823122"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.92622116"
                        y3="-1.85181978"
                        z3="0.08053058"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.91733339"
                        y3="-1.86667581"
                        z3="0.06243025"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.51174242"
                        y3="0.54386589"
                        z3="-0.01286494"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.5102396"
                        y3="0.53993242"
                        z3="-0.01789701"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.05283963"
                        y3="0.15792283"
                        z3="1.22645147"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.08228571"
                        y3="0.19671591"
                        z3="-1.25212352"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.08179035"
                        y3="0.1913665"
                        z3="-1.24542618"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.04720437"
                        y3="0.1414375"
                        z3="1.2192432"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.20386867"
                        y3="-0.65289811"
                        z3="1.22983973"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.23419747"
                        y3="-0.61828623"
                        z3="-1.24997952"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.23604657"
                        y3="-0.62030158"
                        z3="-1.23879601"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.19562592"
                        y3="-0.67305599"
                        z3="1.21816346"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.78553731"
                        y3="-1.04456087"
                        z3="-0.00151058"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.7792963"
                        y3="-1.05532403"
                        z3="-0.01523081"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.60082301"
                        y3="0.50945959"
                        z3="2.15955637"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.6542253"
                        y3="0.58173662"
                        z3="-2.18334865"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.65090478"
                        y3="0.56684897"
                        z3="-2.17921172"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.59440051"
                        y3="0.48575864"
                        z3="2.15460852"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.66846355"
                        y3="-0.98152178"
                        z3="2.16333297"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.70621585"
                        y3="-0.90126136"
                        z3="-2.19905856"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.70653652"
                        y3="-0.91042122"
                        z3="-2.1864727"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.65679109"
                        y3="-1.01155455"
                        z3="2.14982887"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.2818086"
                        y3="-2.06750477"
                        z3="-0.81723134"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.27453423"
                        y3="-2.07545262"
                        z3="-0.83632866"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.19099999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,13,15,8,10,9,11,16,17,6,7,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:27SO1O1OOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s7;s6;s7;s8;s9;s10;s11;s4s12s14;s5s13s15;s8;s9;s10;s11;s12;s13;s14;s15;s4;s5;/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-KIMIK2106</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000006626</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-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">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H10O4S)]</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=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="0.00114"
                        y3="1.67564"
                        z3="-0.02078"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.00009"
                        y3="2.43725"
                        z3="-1.47366"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.00431"
                        y3="2.46021"
                        z3="1.41823"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.92622"
                        y3="-1.85182"
                        z3="0.08053"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.91733"
                        y3="-1.86668"
                        z3="0.06243"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.51174"
                        y3="0.54387"
                        z3="-0.01287"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.51024"
                        y3="0.53993"
                        z3="-0.0179"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.05284"
                        y3="0.15792"
                        z3="1.22645"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.08229"
                        y3="0.19672"
                        z3="-1.25212"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.08179"
                        y3="0.19137"
                        z3="-1.24543"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.0472"
                        y3="0.14144"
                        z3="1.21924"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.20387"
                        y3="-0.6529"
                        z3="1.22984"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.2342"
                        y3="-0.61829"
                        z3="-1.24998"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.23605"
                        y3="-0.6203"
                        z3="-1.2388"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.19563"
                        y3="-0.67306"
                        z3="1.21816"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.78554"
                        y3="-1.04456"
                        z3="-0.00151"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.7793"
                        y3="-1.05532"
                        z3="-0.01523"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.60082"
                        y3="0.50946"
                        z3="2.15956"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.65423"
                        y3="0.58174"
                        z3="-2.18335"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.65091"
                        y3="0.56685"
                        z3="-2.17921"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.5944"
                        y3="0.48576"
                        z3="2.15461"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.66846"
                        y3="-0.98152"
                        z3="2.16333"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.70622"
                        y3="-0.90126"
                        z3="-2.19906"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.70654"
                        y3="-0.91042"
                        z3="-2.18647"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.65679"
                        y3="-1.01155"
                        z3="2.14983"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.28181"
                        y3="-2.06751"
                        z3="-0.81723"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.27453"
                        y3="-2.07545"
                        z3="-0.83633"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
               </bondArray>
               <formula concise="C 12 H 10 O 4 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.19099999999986</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/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,13,15,8,10,9,11,16,17,6,7,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:27SO1O1OOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s7;s6;s7;s8;s9;s10;s11;s4s12s14;s5s13s15;s8;s9;s10;s11;s12;s13;s14;s15;s4;s5;/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-4866.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=000006626-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000006626</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000402 0.000103 0.028632 0.010157</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">-1.241819e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1254.0592962301</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">460</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">65</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">65</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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="0.001137"
                                 y3="1.675635"
                                 z3="-0.020776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.000087"
                                 y3="2.437254"
                                 z3="-1.473661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.00431"
                                 y3="2.460206"
                                 z3="1.418231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.926221"
                                 y3="-1.85182"
                                 z3="0.080531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.917333"
                                 y3="-1.866676"
                                 z3="0.06243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.511742"
                                 y3="0.543866"
                                 z3="-0.012865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.51024"
                                 y3="0.539932"
                                 z3="-0.017897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.05284"
                                 y3="0.157923"
                                 z3="1.226451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.082286"
                                 y3="0.196716"
                                 z3="-1.252124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.08179"
                                 y3="0.191367"
                                 z3="-1.245426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.047204"
                                 y3="0.141438"
                                 z3="1.219243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.203869"
                                 y3="-0.652898"
                                 z3="1.22984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.234197"
                                 y3="-0.618286"
                                 z3="-1.24998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.236047"
                                 y3="-0.620302"
                                 z3="-1.238796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.195626"
                                 y3="-0.673056"
                                 z3="1.218163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.785537"
                                 y3="-1.044561"
                                 z3="-0.001511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.779296"
                                 y3="-1.055324"
                                 z3="-0.015231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.600823"
                                 y3="0.50946"
                                 z3="2.159556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.654225"
                                 y3="0.581737"
                                 z3="-2.183349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.650905"
                                 y3="0.566849"
                                 z3="-2.179212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.594401"
                                 y3="0.485759"
                                 z3="2.154609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.668464"
                                 y3="-0.981522"
                                 z3="2.163333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.706216"
                                 y3="-0.901261"
                                 z3="-2.199059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.706537"
                                 y3="-0.910421"
                                 z3="-2.186473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.656791"
                                 y3="-1.011555"
                                 z3="2.149829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.281809"
                                 y3="-2.067505"
                                 z3="-0.817231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.274534"
                                 y3="-2.075453"
                                 z3="-0.836329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 10 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.19099999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,13,15,8,10,9,11,16,17,6,7,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:27SO1O1OOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s7;s6;s7;s8;s9;s10;s11;s4s12s14;s5s13s15;s8;s9;s10;s11;s12;s13;s14;s15;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 1.640408 0.000000 1.638994 2.891986 0.000000 6.060698 6.714177 6.685293 0.000000 6.060023 6.712875 6.685649 9.843582 0.000000 1.889383 2.829217 2.831750 4.172134 6.866541 0.000000 1.888709 2.828364 2.831562 6.867183 4.172109 3.021989 0.000000 2.842155 4.086620 3.093405 3.688972 7.351004 1.406287 3.793398 0.000000 2.834537 3.066699 4.070893 7.422374 3.744747 3.817501 1.402979 4.821214 0.000000 2.835737 3.070881 4.073636 3.744805 7.411731 1.403003 3.811955 2.472273 4.164085 0.000000 2.842147 4.088177 3.096724 7.341553 3.688954 3.787629 1.406287 4.100083 2.472234 4.808916 0.000000 4.154295 5.208003 4.474295 2.392660 8.293975 2.416579 5.020211 1.407945 5.901307 2.845837 5.310824 0.000000 4.150385 4.454865 5.198907 8.359682 2.472619 5.040336 2.414855 5.889649 1.411075 5.377293 2.843096 6.899232 0.000000 4.151417 4.458293 5.200888 2.472640 8.350104 2.414834 5.036266 2.843072 5.380740 1.411085 5.876644 2.469061 6.470254 0.000000 4.154044 5.208782 4.476813 8.285414 2.392639 5.015540 2.416549 5.313849 2.845760 5.887921 1.407933 6.399537 2.469052 6.885190 0.000000 4.662482 5.349879 5.353690 1.399842 8.741848 2.773693 5.527761 2.440512 6.126675 2.444912 6.075994 1.417026 7.142622 1.418735 7.096637 0.000000 4.661829 5.348602 5.353904 8.742403 1.399804 5.527431 2.773709 6.085027 2.444862 6.117185 2.440555 7.104699 1.418711 7.134521 1.417060 7.564853 0.000000 2.946199 4.413566 2.632760 4.577801 7.247780 2.174519 3.797492 1.094798 5.030175 3.453464 3.785199 2.187511 6.022804 3.936892 5.028965 3.443569 6.010318 0.000000 2.933604 2.585106 4.384318 7.372220 4.656836 3.838721 2.170636 5.054571 1.094832 3.871679 3.453394 6.064261 2.192611 5.123655 3.939633 6.082456 3.449149 5.427834 0.000000 2.935557 2.592680 4.389320 4.656618 7.354506 2.170934 3.829471 3.453594 3.864351 1.094808 5.040484 3.939685 5.111970 2.192347 6.047180 3.449011 6.066411 4.339437 3.305166 0.000000 2.947303 4.417523 2.639902 7.230808 4.577449 3.788066 2.174810 3.777740 3.453608 5.016103 1.094759 5.017483 3.936886 6.005980 2.187168 5.994536 3.443386 3.195316 4.339432 5.414849 0.000000 5.029591 6.194677 5.088216 2.584073 8.883310 3.422586 5.821646 2.187767 6.791518 3.938634 5.900950 1.093276 7.709045 3.448470 6.935721 2.168924 7.760201 2.549153 7.047584 5.032464 5.463583 0.000000 5.011279 5.040563 6.171576 8.978812 2.741015 5.839086 3.414208 6.784004 2.177014 5.966931 3.940093 7.718051 1.097100 7.013990 3.462685 7.808720 2.190475 7.010872 2.531837 5.554681 5.033688 8.568711 0.000000 5.012462 5.045205 6.174577 2.741016 8.963432 3.414183 5.832753 3.940066 5.967347 2.176995 6.768371 3.462685 7.009718 1.097097 7.699853 2.190501 7.795703 5.033693 5.564559 2.531403 6.992443 4.350554 7.412769 0.000000 5.029545 6.196406 5.092050 8.868829 2.584073 5.814664 3.422547 5.900864 3.938562 6.775403 2.187728 6.931354 3.448470 7.690713 1.093278 7.747103 2.168965 5.473215 5.032423 7.028769 2.548612 7.325329 4.350567 8.545896 0.000000 6.523416 6.972961 7.310302 0.989414 10.238976 4.656143 7.319125 4.422150 7.716588 3.940301 7.920927 3.241828 8.649270 2.541113 8.829169 1.987623 9.152668 5.389960 7.549393 4.688100 7.914117 3.558933 9.168106 2.386451 9.477186 0.000000 6.522615 6.970689 7.309617 10.244318 0.989418 7.320688 4.656176 7.933060 3.940315 7.708524 4.422176 8.841721 2.541145 8.643462 3.241838 9.156667 1.987612 7.932694 4.688471 7.533047 5.389703 9.495887 2.386500 9.156409 3.558948 10.556363 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H10O4S</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="0.000381"
                                 y3="1.574804"
                                 z3="0.026906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.00146"
                                 y3="2.364316"
                                 z3="-1.411012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.000638"
                                 y3="2.331464"
                                 z3="1.480786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.922405"
                                 y3="-1.960409"
                                 z3="0.049291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.921176"
                                 y3="-1.962001"
                                 z3="0.052569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.510978"
                                 y3="0.44111"
                                 z3="0.00965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.51101"
                                 y3="0.441238"
                                 z3="0.011193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.054247"
                                 y3="0.030614"
                                 z3="1.240095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.086204"
                                 y3="0.122654"
                                 z3="-1.228165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.077866"
                                 y3="0.111714"
                                 z3="-1.230735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.045822"
                                 y3="0.019649"
                                 z3="1.241593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.204182"
                                 y3="-0.781631"
                                 z3="1.225306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.23921"
                                 y3="-0.690726"
                                 z3="-1.239211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.231035"
                                 y3="-0.701445"
                                 z3="-1.242306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.195345"
                                 y3="-0.793165"
                                 z3="1.227325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.782639"
                                 y3="-1.150222"
                                 z3="-0.01465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.782213"
                                 y3="-1.150795"
                                 z3="-0.011928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.604737"
                                 y3="0.364672"
                                 z3="2.180801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.659648"
                                 y3="0.525011"
                                 z3="-2.152727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.64546"
                                 y3="0.505711"
                                 z3="-2.156152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.59052"
                                 y3="0.345262"
                                 z3="2.182429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.67036"
                                 y3="-1.128816"
                                 z3="2.15126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.713674"
                                 y3="-0.954715"
                                 z3="-2.192532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.699069"
                                 y3="-0.973839"
                                 z3="-2.196438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.654941"
                                 y3="-1.148974"
                                 z3="2.153299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.275747"
                                 y3="-2.159196"
                                 z3="-0.853246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.280613"
                                 y3="-2.152927"
                                 z3="-0.849263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 10 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.19099999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,13,15,8,10,9,11,16,17,6,7,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:27SO1O1OOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s7;s6;s7;s8;s9;s10;s11;s4s12s14;s5s13s15;s8;s9;s10;s11;s12;s13;s14;s15;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7126059 0.2246990 0.2060328</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= 8001 NPrTT= 40856 LenC2= 7031 LenP2D= 22852.</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= 198 RedAO= T EigKep= 7.01D-04 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 187 187 188 188 188 MxSgAt= 27 MxSgA2= 27.</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">-1160.45128404503</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.99664878298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.454635262046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.68304925746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.686400474477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.38850846641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.294540791050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.00067952236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.612171055949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.98978798714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.010891535220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.02435992162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034571934485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.03418604730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009826125673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.03432722304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000141175741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.03434344339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016220356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.03434575834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002314951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.03425419429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000091564054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.03425388971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000304578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.03425449184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000602131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.03425460785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000116005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.03425467812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.03425468236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.03425468294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.03425468300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.03425468297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000023</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">-1161.03425468</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.156371421025e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.235662818100e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.664197846162e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=198154063.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      139312 IEndB=      139312 NGot=  2818572288 MDV=  2624358426</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2624358426 LenY=  2624318781</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=  19701 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=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 2818571816 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=198022922.</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= 19701 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 1.03D-14 1.19D-09 XBig12= 4.23D+02 1.12D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 1.03D-14 1.19D-09 XBig12= 1.92D+02 2.55D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 1.03D-14 1.19D-09 XBig12= 1.27D+00 1.98D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 1.03D-14 1.19D-09 XBig12= 1.66D-03 4.56D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 4 Test12= 1.03D-14 1.19D-09 XBig12= 5.88D-07 9.27D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 1.03D-14 1.19D-09 XBig12= 4.49D-11 6.09D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.03D-14 1.19D-09 XBig12= 8.38D-15 9.43D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 409 with 84 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 167.12 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">216.342 0.027 124.065 -0.244 0.175 160.953</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">351.473 0.057 247.479 -0.781 -5.624 416.229</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">PT1178.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T11:43:46.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-88.28773 -18.81577 -18.81575 -18.75378 -18.75361 -9.99629 -9.99627 -9.95463 -9.95462 -9.94099 -9.94092 -9.93890 -9.93881 -9.93704 -9.93703 -9.93006 -9.93003 -7.87961 -5.89946 -5.89751 -5.89675 -0.99511 -0.99508 -0.95834 -0.86782 -0.80832 -0.80714 -0.72290 -0.70974 -0.70954 -0.70359 -0.64094 -0.59536 -0.59178 -0.57570 -0.55274 -0.51897 -0.51825 -0.49219 -0.45874 -0.44542 -0.44195 -0.42409 -0.42116 -0.40783 -0.40649 -0.39103 -0.38410 -0.38405 -0.37842 -0.37615 -0.35051 -0.34893 -0.32471 -0.32156 -0.32134 -0.31630 -0.25688 -0.25565 -0.24371 -0.23215 -0.23102 -0.23093 -0.23027 -0.21712</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="133">-0.07872 -0.06999 -0.06164 -0.05852 -0.05585 -0.00097 0.00648 0.01329 0.01676 0.01923 0.07483 0.07956 0.08223 0.09202 0.12232 0.12891 0.12924 0.13064 0.13714 0.15182 0.15837 0.17079 0.19027 0.20010 0.20322 0.21516 0.21776 0.24509 0.25992 0.26406 0.27723 0.29085 0.29497 0.29970 0.31112 0.31641 0.32135 0.32260 0.32852 0.33370 0.34504 0.35688 0.36031 0.37013 0.37491 0.37541 0.38396 0.38474 0.39399 0.39650 0.40615 0.40841 0.41894 0.43333 0.44570 0.45130 0.45676 0.46565 0.47889 0.48240 0.49333 0.50622 0.55312 0.57848 0.58954 0.59469 0.60228 0.61120 0.61585 0.63379 0.64493 0.66834 0.67030 0.68504 0.68689 0.70192 0.70794 0.72503 0.73569 0.76536 0.78914 0.79036 0.80947 0.83244 0.85677 0.87180 0.87357 0.89008 0.89364 0.90790 0.94641 0.95574 0.98290 0.98489 1.01729 1.02378 1.02467 1.03039 1.06270 1.07028 1.15128 1.15710 1.19374 1.19514 1.30687 1.32885 1.40190 1.43667 1.44216 1.52775 1.69320 1.70021 5.06980 5.12111 5.18236 7.45982 22.22350 22.26198 22.48408 22.50942 22.54503 22.54733 22.59485 22.61799 22.66815 22.67310 22.73776 22.75737 41.44594 41.45452 41.49525 41.49654 191.71793</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">S O O O O C C C C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">0.869911 -0.542354 -0.536071 -0.422656 -0.422645 -0.089028 -0.089353 -0.208802 -0.207865 -0.206724 -0.207341 -0.324050 -0.363898 -0.363804 -0.323991 0.301207 0.301207 0.279773 0.280913 0.280366 0.279254 0.264727 0.232674 0.232640 0.264711 0.360591 0.360610</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="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 O C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">0.869911 -0.542354 -0.536071 -0.062066 -0.062035 -0.089028 -0.089353 0.070971 0.073047 0.073641 0.071913 -0.059323 -0.131224 -0.131164 -0.059280 0.301207 0.301207</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">4.50516809e-03 -2.48665429e+00 -1.27836835e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.16342027e+02 2.73767311e-02 1.24065102e+02 -2.44104015e-01 1.75086435e-01 1.60953164e+02</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">-8.8335 -6.9262 -2.7496 -0.0017 -0.0007 0.0011 23.3228 30.3819 40.2615</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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               <property>
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                        <array dataType="xsd:double" id="a1.33" size="3">-0.000317678 0.000147048 -0.000003001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000184334 -0.000117039 -0.000015170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000279609 -0.000155858 -0.000017760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000280918 -0.000115318 -0.000001453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000224954 -0.000145186 -0.000003035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000085862 0.000026108 0.000092958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000147685 0.000092589 -0.000044501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000152804 0.000093267 -0.000044304</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000078001 0.000033632 0.000090319</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000090435 -0.000023752 -0.000062470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000073671 -0.000010567 -0.000058327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000018003 0.000014548 0.000018486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000040493 0.000037597 -0.000001037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000052048 0.000037575 -0.000003011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">-0.000033561 0.000024873 0.000017120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">-0.000002086 -0.000012704 -0.000005072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">0.000013366 -0.000010458 0.000004597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">-0.000013989 -0.000012321 0.000003782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">0.000005740 -0.000011730 -0.000006928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">-0.000025199 -0.000024295 -0.000046077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">0.000022984 -0.000023136 -0.000044960</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.000087"
                        y3="2.437254"
                        z3="-1.473661"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.00431"
                        y3="2.460206"
                        z3="1.418231"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.926221"
                        y3="-1.85182"
                        z3="0.080531"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.917333"
                        y3="-1.866676"
                        z3="0.06243"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.511742"
                        y3="0.543866"
                        z3="-0.012865"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.51024"
                        y3="0.539932"
                        z3="-0.017897"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.05284"
                        y3="0.157923"
                        z3="1.226451"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.082286"
                        y3="0.196716"
                        z3="-1.252124"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.08179"
                        y3="0.191367"
                        z3="-1.245426"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.047204"
                        y3="0.141438"
                        z3="1.219243"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.203869"
                        y3="-0.652898"
                        z3="1.22984"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.234197"
                        y3="-0.618286"
                        z3="-1.24998"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.236047"
                        y3="-0.620302"
                        z3="-1.238796"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.195626"
                        y3="-0.673056"
                        z3="1.218163"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.785537"
                        y3="-1.044561"
                        z3="-0.001511"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.779296"
                        y3="-1.055324"
                        z3="-0.015231"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.600823"
                        y3="0.50946"
                        z3="2.159556"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.654225"
                        y3="0.581737"
                        z3="-2.183349"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.650905"
                        y3="0.566849"
                        z3="-2.179212"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.594401"
                        y3="0.485759"
                        z3="2.154609"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.668464"
                        y3="-0.981522"
                        z3="2.163333"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.706216"
                        y3="-0.901261"
                        z3="-2.199059"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.706537"
                        y3="-0.910421"
                        z3="-2.186473"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.656791"
                        y3="-1.011555"
                        z3="2.149829"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.281809"
                        y3="-2.067505"
                        z3="-0.817231"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.274534"
                        y3="-2.075453"
                        z3="-0.836329"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.19099999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,14,13,15,8,10,9,11,16,17,6,7,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:27SO1O1OOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s7;s6;s7;s8;s9;s10;s11;s4s12s14;s5s13s15;s8;s9;s10;s11;s12;s13;s14;s15;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
