<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000230649</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">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="3.36825"
                        y3="0.25946"
                        z3="0.37674"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-3.3696"
                        y3="-0.26095"
                        z3="0.37899"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.08654"
                        y3="-0.78989"
                        z3="-0.73715"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.08446"
                        y3="0.79496"
                        z3="-0.7309"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.21472"
                        y3="1.53121"
                        z3="-0.27919"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.13433"
                        y3="0.17102"
                        z3="1.59029"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-3.21575"
                        y3="-1.52931"
                        z3="-0.28342"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.13833"
                        y3="-0.17827"
                        z3="1.59127"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.66923"
                        y3="0.37507"
                        z3="0.52774"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.67018"
                        y3="-0.37857"
                        z3="0.52427"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.84755"
                        y3="-0.5973"
                        z3="0.5175"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.84853"
                        y3="0.59379"
                        z3="0.52795"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.43788"
                        y3="-0.48937"
                        z3="-1.10825"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.43498"
                        y3="0.49725"
                        z3="-1.10719"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.72276"
                        y3="1.03753"
                        z3="1.41722"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.7229"
                        y3="1.05244"
                        z3="-0.35486"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.72223"
                        y3="-1.05193"
                        z3="1.40563"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.72535"
                        y3="-1.04519"
                        z3="-0.36637"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.82791"
                        y3="-1.23647"
                        z3="1.42846"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.73005"
                        y3="-1.33248"
                        z3="-0.31376"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.73233"
                        y3="1.33921"
                        z3="-0.29435"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.82743"
                        y3="1.22165"
                        z3="1.44672"/>
                  <atom elementType="H"
                        id="a23"
                        x3="6.08995"
                        y3="-0.52112"
                        z3="-0.22608"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.48319"
                        y3="0.4836"
                        z3="-1.61331"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.70347"
                        y3="-1.2942"
                        z3="-1.80759"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.47954"
                        y3="-0.4730"
                        z3="-1.61752"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.69823"
                        y3="1.30594"
                        z3="-1.80295"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.08937"
                        y3="0.52472"
                        z3="-0.2266"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
               </bondArray>
               <formula concise="C6H14O6S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.1905999999999</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/C6H14O6S2/c1-11-13(7,8)5-3-4-6-14(9,10)12-2/h3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)/CRV:7.1,8.1,9.1,10.1/rA:28SSOOO1O1O1O1CCCCCCHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s1s9;s2s10;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/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-23936.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=000230649.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000230649</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">32 32 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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 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="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 1 1 2 2 2 2 3 4 9 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">3 5 6 11 4 7 8 12 13 14 10 11 15 16 12 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.6905 1.4392 1.4378 1.7511 1.6905 1.4392 1.4378 1.7511 1.4332 1.4332 1.5369 1.5278 1.1104 1.1139 1.5278 1.1104 1.1139 1.113 1.1159 1.1159 1.113 1.0975 1.0972 1.0988 1.0972 1.0988 1.0975</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">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 A45 A46 A47 A48 A49 A50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">3 3 3 5 5 6 4 4 4 7 7 8 1 2 10 10 10 11 11 15 9 9 9 12 12 17 1 1 1 9 9 19 2 2 2 10 10 21 3 3 3 23 23 24 4 4 4 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">5 6 11 6 11 11 7 8 12 8 12 12 13 14 11 15 16 15 16 16 12 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">107.0703 106.9511 96.7911 119.7272 112.1076 111.3923 107.0675 106.9508 96.7926 119.7293 112.1153 111.3837 116.1724 116.1733 111.1035 109.657 109.7803 110.36 110.1561 105.6406 111.1053 109.6603 109.7826 110.3591 110.1591 105.6306 111.0343 111.2285 110.7253 110.2681 110.0658 103.2671 111.0447 110.7204 111.2252 110.0632 110.2676 103.2669 110.2438 110.1248 103.8342 111.7857 110.2913 110.2787 110.1257 103.8344 110.2428 110.2788 111.7858 110.2911</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">5 6 11 3 3 3 5 5 5 6 6 6 7 8 12 4 4 4 7 7 7 8 8 8 1 1 1 2 2 2 11 11 11 15 15 15 16 16 16 10 10 10 15 15 15 16 16 16 9 9 9 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">3 3 3 11 11 11 11 11 11 11 11 11 4 4 4 12 12 12 12 12 12 12 12 12 13 13 13 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="57">13 13 13 9 19 20 9 19 20 9 19 20 14 14 14 10 21 22 10 21 22 10 21 22 23 24 25 26 27 28 12 17 18 12 17 18 12 17 18 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="57">67.2199 -62.2653 -177.1194 -137.6319 99.1698 -15.0482 -26.0733 -149.2716 96.5104 111.1456 -12.0527 -126.2707 67.1875 -62.2982 -177.1436 -137.1693 -14.5851 99.6278 -25.6109 96.9733 -148.8138 111.6102 -125.8055 -11.5927 60.7175 -63.092 178.8484 -63.0754 178.8643 60.7341 -179.7361 57.9946 -57.6357 57.9967 -64.2726 -179.9029 -57.6424 -179.9117 64.458 174.9207 -61.3307 51.9562 -63.2208 60.5278 173.8146 53.0456 176.7942 -69.9189 174.9091 51.9454 -61.3395 -63.2277 173.8086 60.5237 53.0278 -69.936 176.7792</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">144</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 7260 NPrTT= 35314 LenC2= 6041 LenP2D= 18716.</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= 184 RedAO= T EigKep= 2.74D-03 NBF= 184</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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 21 out of a maximum of 144</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="78">0.00051 0.00110 0.00297 0.00360 0.00399 0.00792 0.01016 0.01252 0.01418 0.03813 0.03818 0.04034 0.04078 0.04318 0.04660 0.04902 0.04911 0.07681 0.07819 0.08052 0.08278 0.08518 0.08627 0.09942 0.10005 0.10651 0.10813 0.11148 0.11313 0.11581 0.11669 0.11815 0.11864 0.11987 0.14681 0.15202 0.15280 0.15681 0.16000 0.16000 0.16000 0.16149 0.16802 0.19246 0.20608 0.21875 0.21989 0.22169 0.23357 0.24999 0.25001 0.25275 0.27660 0.28921 0.29632 0.30382 0.30758 0.31980 0.32160 0.32194 0.32284 0.32286 0.32562 0.32572 0.32843 0.33815 0.33846 0.33943 0.33964 0.33996 0.34270 0.37056 0.40403 0.40530 0.48478 0.99248 1.00950 1.01579</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.65340396D-08.</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">0.00109584 0.00000051</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000026 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="134">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 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 A45 A46 A47 A48 A49 A50 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="134">3.54562 3.05967 3.06666 3.63939 3.54567 3.05966 3.06669 3.63932 2.79113 2.79114 2.93567 2.89143 2.09136 2.09043 2.89146 2.09136 2.09044 2.08039 2.08136 2.08137 2.08039 2.08984 2.08679 2.08438 2.08679 2.08438 2.08985 1.94197 1.89582 1.63818 2.08499 1.91289 1.93830 1.94204 1.89585 1.63836 2.08501 1.91274 1.93817 1.96858 1.96851 1.91484 1.91789 1.92168 1.91998 1.91181 1.87734 1.91498 1.91787 1.92164 1.91991 1.91177 1.87736 1.90826 1.79770 1.80010 2.00430 1.98903 1.94209 1.90809 1.80017 1.79778 1.98904 2.00431 1.94211 1.93810 1.94214 1.81417 1.93075 1.91420 1.92124 1.94212 1.81418 1.93810 1.92127 1.93074 1.91419 1.53950 -0.79014 -2.77545 -2.85127 1.29319 -0.72905 -0.85809 -2.99682 1.26412 1.48325 -0.65547 -2.67772 1.53992 -0.78985 -2.77509 -2.85365 -0.73147 1.29084 -0.86036 1.26182 -2.99906 1.48078 -2.68022 -0.65791 0.84414 -1.31483 2.90111 -1.31520 2.90071 0.84374 3.13831 1.02525 -1.03951 1.02524 -1.08782 3.13060 -1.03952 3.13060 1.06584 3.11476 -1.15852 1.11100 -1.05662 0.95328 -3.06038 1.00345 3.01335 -1.00032 3.11461 1.11087 -1.15869 -1.05675 -3.06049 0.95314 1.00328 -1.00046 3.01317</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="134">-0.00004 0.00001 -0.00002 0.00004 -0.00004 0.00001 -0.00002 0.00004 0.00001 0.00001 0.00000 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 0.00000 -0.00001 0.00000 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 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 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 -0.00001 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 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="134">-0.00015 0.00005 0.00000 0.00011 -0.00015 0.00004 0.00000 0.00012 0.00009 0.00009 0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00007 -0.00001 -0.00006 0.00003 -0.00001 0.00000 0.00007 -0.00001 -0.00006 0.00004 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00001 -0.00004 0.00001 -0.00001 0.00005 0.00001 -0.00001 -0.00004 0.00001 -0.00007 0.00003 0.00001 0.00002 -0.00004 0.00005 -0.00007 0.00000 0.00003 -0.00004 0.00003 0.00005 -0.00002 -0.00007 0.00000 0.00004 0.00000 0.00005 -0.00007 0.00000 -0.00002 0.00005 0.00005 0.00000 -0.00042 -0.00039 -0.00045 0.00046 0.00045 0.00039 0.00046 0.00046 0.00039 0.00043 0.00042 0.00035 -0.00050 -0.00047 -0.00054 0.00049 0.00042 0.00048 0.00049 0.00042 0.00048 0.00046 0.00038 0.00045 -0.00021 -0.00020 -0.00022 -0.00021 -0.00023 -0.00022 -0.00007 -0.00008 -0.00012 -0.00007 -0.00008 -0.00013 -0.00012 -0.00013 -0.00017 -0.00032 -0.00032 -0.00026 -0.00028 -0.00028 -0.00022 -0.00031 -0.00031 -0.00024 -0.00036 -0.00029 -0.00035 -0.00031 -0.00024 -0.00031 -0.00034 -0.00027 -0.00033</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="134">-0.00011 -0.00002 -0.00004 0.00012 -0.00012 -0.00001 -0.00004 0.00012 0.00000 -0.00001 -0.00003 0.00004 0.00000 -0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00004 -0.00002 -0.00001 0.00004 0.00003 0.00001 -0.00005 -0.00002 0.00000 0.00004 0.00004 0.00004 0.00001 -0.00002 -0.00005 0.00005 0.00004 -0.00002 0.00001 -0.00002 -0.00006 0.00005 0.00004 -0.00002 0.00001 0.00000 -0.00007 0.00001 0.00006 -0.00002 0.00001 -0.00007 0.00000 0.00006 0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00005 0.00004 0.00002 -0.00016 -0.00018 -0.00012 -0.00015 -0.00017 -0.00012 -0.00015 -0.00017 -0.00012 -0.00003 -0.00003 -0.00005 -0.00012 -0.00009 -0.00014 -0.00012 -0.00008 -0.00013 -0.00012 -0.00008 -0.00014 -0.00019 -0.00018 -0.00022 -0.00015 -0.00019 -0.00016 0.00014 0.00009 0.00016 0.00009 0.00004 0.00011 0.00016 0.00011 0.00018 -0.00007 -0.00006 -0.00003 -0.00006 -0.00005 -0.00002 -0.00003 -0.00002 0.00001 -0.00007 -0.00002 -0.00006 -0.00006 -0.00001 -0.00005 -0.00003 0.00002 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="134">-0.00025 0.00003 -0.00004 0.00023 -0.00027 0.00003 -0.00004 0.00025 0.00009 0.00009 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 -0.00007 0.00007 0.00001 0.00000 0.00002 -0.00003 -0.00006 0.00008 0.00004 0.00004 0.00001 0.00002 -0.00005 0.00003 -0.00001 -0.00001 0.00000 0.00002 -0.00005 0.00003 -0.00001 -0.00001 -0.00006 0.00002 -0.00007 0.00004 0.00002 0.00003 -0.00006 -0.00007 0.00002 0.00002 0.00004 0.00003 -0.00005 -0.00006 0.00000 0.00004 -0.00001 0.00007 -0.00006 0.00000 -0.00005 0.00008 0.00005 -0.00001 -0.00037 -0.00035 -0.00043 0.00031 0.00028 0.00026 0.00031 0.00029 0.00027 0.00027 0.00025 0.00023 -0.00053 -0.00050 -0.00059 0.00037 0.00033 0.00034 0.00038 0.00033 0.00035 0.00034 0.00030 0.00032 -0.00040 -0.00038 -0.00044 -0.00036 -0.00042 -0.00038 0.00008 0.00002 0.00004 0.00002 -0.00004 -0.00002 0.00004 -0.00002 0.00001 -0.00039 -0.00038 -0.00029 -0.00034 -0.00033 -0.00023 -0.00034 -0.00033 -0.00023 -0.00042 -0.00031 -0.00041 -0.00037 -0.00025 -0.00036 -0.00036 -0.00025 -0.00035</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="134">3.54536 3.05970 3.06662 3.63962 3.54540 3.05969 3.06665 3.63957 2.79122 2.79123 2.93566 2.89145 2.09136 2.09042 2.89147 2.09136 2.09044 2.08039 2.08136 2.08136 2.08039 2.08984 2.08678 2.08437 2.08677 2.08437 2.08984 1.94198 1.89582 1.63821 2.08496 1.91282 1.93837 1.94206 1.89586 1.63838 2.08498 1.91268 1.93825 1.96862 1.96856 1.91484 1.91791 1.92163 1.92002 1.91180 1.87733 1.91498 1.91789 1.92159 1.91995 1.91176 1.87735 1.90820 1.79773 1.80004 2.00434 1.98905 1.94212 1.90803 1.80010 1.79780 1.98906 2.00435 1.94214 1.93805 1.94208 1.81417 1.93079 1.91419 1.92132 1.94206 1.81418 1.93805 1.92135 1.93079 1.91418 1.53913 -0.79049 -2.77588 -2.85096 1.29347 -0.72879 -0.85778 -2.99653 1.26439 1.48353 -0.65522 -2.67749 1.53939 -0.79034 -2.77568 -2.85328 -0.73114 1.29118 -0.85998 1.26215 -2.99871 1.48112 -2.67993 -0.65760 0.84374 -1.31521 2.90068 -1.31556 2.90029 0.84336 3.13839 1.02527 -1.03947 1.02526 -1.08786 3.13059 -1.03948 3.13058 1.06585 3.11437 -1.15891 1.11071 -1.05696 0.95295 -3.06061 1.00311 3.01302 -1.00054 3.11419 1.11056 -1.15910 -1.05712 -3.06074 0.95278 1.00292 -1.00071 3.01281</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">0.000042 0.000008 0.004561 0.001096</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">-2.860353e-08</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="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 1 1 2 2 2 2 3 4 9 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">3 5 6 11 4 7 8 12 13 14 10 11 15 16 12 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.8763 1.6191 1.6228 1.9259 1.8763 1.6191 1.6228 1.9258 1.477 1.477 1.5535 1.5301 1.1067 1.1062 1.5301 1.1067 1.1062 1.1009 1.1014 1.1014 1.1009 1.1059 1.1043 1.103 1.1043 1.103 1.1059</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">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 A45 A46 A47 A48 A49 A50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">3 3 3 5 5 6 4 4 4 7 7 8 1 2 10 10 10 11 11 15 9 9 9 12 12 17 1 1 1 9 9 19 2 2 2 10 10 21 3 3 3 23 23 24 4 4 4 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">5 6 11 6 11 11 7 8 12 8 12 12 13 14 11 15 16 15 16 16 12 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">111.267 108.6225 93.8609 119.4609 109.6003 111.0565 111.271 108.6245 93.8711 119.4624 109.5921 111.0489 112.7915 112.7875 109.712 109.887 110.104 110.007 109.5387 107.5634 109.7202 109.8857 110.1016 110.0029 109.5364 107.565 109.3353 103.0008 103.1384 114.8381 113.9629 111.2738 109.3256 103.1422 103.0049 113.9636 114.8386 111.2744 111.045 111.2762 103.9444 110.6241 109.6755 110.0791 111.2751 103.9451 111.0447 110.0809 110.6235 109.6752</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-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>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">5 6 11 3 3 3 5 5 5 6 6 6 7 8 12 4 4 4 7 7 7 8 8 8 1 1 1 2 2 2 11 11 11 15 15 15 16 16 16 10 10 10 15 15 15 16 16 16 9 9 9 17 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">3 3 3 11 11 11 11 11 11 11 11 11 4 4 4 12 12 12 12 12 12 12 12 12 13 13 13 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="56">13 13 13 9 19 20 9 19 20 9 19 20 14 14 14 10 21 22 10 21 22 10 21 22 23 24 25 26 27 28 12 17 18 12 17 18 12 17 18 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="56">88.2071 -45.2717 -159.0214 -163.3655 74.0945 -41.7718 -49.165 -171.7051 72.4287 84.9842 -37.5558 -153.422 88.231 -45.255 -159.0011 -163.5023 -41.9102 73.9596 -49.2951 72.297 -171.8332 84.8424 -153.5655 -37.6957 48.3656 -75.3343 166.2214 -75.3554 166.1983 48.3427 179.8121 58.7426 -59.5595 58.742 -62.3275 179.3705 -59.5603 179.3702 61.0681 178.4626 -66.3785 63.6555 -60.5397 54.6191 -175.3468 57.4932 172.652 -57.3139 178.4541 63.6481 -66.3881 -60.5471 -175.3531 54.6107 57.4839 -57.3221</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-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="3.368249"
                                 y3="0.259463"
                                 z3="0.376739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-3.369604"
                                 y3="-0.260953"
                                 z3="0.378994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.086538"
                                 y3="-0.789888"
                                 z3="-0.73715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.084456"
                                 y3="0.794964"
                                 z3="-0.730896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.214716"
                                 y3="1.531212"
                                 z3="-0.279185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.134329"
                                 y3="0.171017"
                                 z3="1.59029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.21575"
                                 y3="-1.529305"
                                 z3="-0.283416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.138328"
                                 y3="-0.178273"
                                 z3="1.59127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.669227"
                                 y3="0.375065"
                                 z3="0.527743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.670176"
                                 y3="-0.378574"
                                 z3="0.524274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.847546"
                                 y3="-0.597301"
                                 z3="0.517499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.848528"
                                 y3="0.593793"
                                 z3="0.527953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.43788"
                                 y3="-0.489371"
                                 z3="-1.108254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.434983"
                                 y3="0.497247"
                                 z3="-1.107191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.722757"
                                 y3="1.037528"
                                 z3="1.417221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.722898"
                                 y3="1.052443"
                                 z3="-0.354858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.722233"
                                 y3="-1.05193"
                                 z3="1.405626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.725354"
                                 y3="-1.04519"
                                 z3="-0.366374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.82791"
                                 y3="-1.236472"
                                 z3="1.428459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.730054"
                                 y3="-1.332479"
                                 z3="-0.313762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.73233"
                                 y3="1.339211"
                                 z3="-0.29435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.827429"
                                 y3="1.22165"
                                 z3="1.446717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="6.089953"
                                 y3="-0.521118"
                                 z3="-0.226084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.483188"
                                 y3="0.483595"
                                 z3="-1.61331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.703471"
                                 y3="-1.294204"
                                 z3="-1.80759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.479542"
                                 y3="-0.472998"
                                 z3="-1.617519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.698231"
                                 y3="1.305944"
                                 z3="-1.802947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.089373"
                                 y3="0.524722"
                                 z3="-0.226597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                        </bondArray>
                        <formula concise="C6H14O6S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.1905999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H14O6S2/c1-11-13(7,8)5-3-4-6-14(9,10)12-2/h3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)/CRV:7.1,8.1,9.1,10.1/rA:28SSOOO1O1O1O1CCCCCCHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s1s9;s2s10;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 6.757921 0.000000 1.690510 7.557751 0.000000 7.553571 1.690512 8.323277 0.000000 1.439151 6.855532 2.521371 7.350103 0.000000 1.437848 7.613333 2.518452 8.563039 2.488123 0.000000 6.854527 1.439158 7.353640 2.521332 7.121634 7.773386 0.000000 7.616784 1.437841 8.569949 2.518441 7.777416 8.280028 2.488149 0.000000 2.705714 4.091308 3.825583 4.935381 2.909866 3.630093 4.402005 4.954781 0.000000 4.091178 2.705892 4.938289 3.822297 4.402864 4.951940 2.908005 3.634100 1.536875 0.000000 1.751113 5.229815 2.573775 6.219770 2.652249 2.640184 5.210284 6.095839 1.527755 2.527214 0.000000 5.229666 1.751129 6.224152 2.573819 5.212165 6.091131 2.652388 2.640059 2.527238 1.527751 3.883269 0.000000 2.655057 8.935091 1.433232 9.615966 3.116500 3.068794 8.754835 9.954294 5.115055 6.323430 3.942743 7.546003 0.000000 8.930593 2.655071 9.615249 1.433233 8.750541 9.947591 3.116170 3.069093 6.320547 5.111959 7.541411 3.942801 10.917535 0.000000 2.947307 4.417170 4.392697 5.270915 3.054730 3.524148 4.999263 5.013842 1.110358 2.177834 2.178834 2.756666 5.562538 6.676999 0.000000 2.856910 4.360289 3.854141 4.828908 2.538524 4.024720 4.709934 5.378996 1.113870 2.182049 2.178875 2.757163 5.017554 6.228463 1.772142 0.000000 4.417058 2.947574 5.271094 4.390932 5.001078 5.011576 3.049324 3.530927 2.177878 1.110360 2.756668 2.178820 6.677055 5.560954 2.540466 3.100983 0.000000 4.360266 2.857037 4.832904 3.847416 4.708461 5.378123 2.538370 4.028934 2.182069 1.113856 2.757109 2.178900 6.232558 5.010841 3.100960 2.549045 1.772016 0.000000 2.390937 5.391397 3.160807 6.614047 3.535442 2.706803 5.334302 6.061542 2.179653 2.791769 1.113002 4.204400 4.474925 7.885741 2.528352 3.104900 2.556913 3.126847 0.000000 2.386368 5.256861 2.454930 6.205525 3.225855 3.415619 4.949812 6.276882 2.179264 2.715390 1.115924 4.150332 3.884588 7.437418 3.102883 2.589190 3.008108 2.472717 1.747606 0.000000 5.256627 2.386333 6.211953 2.453421 4.950794 6.271701 3.229402 3.412792 2.715307 2.179243 4.150264 1.115945 7.444331 3.883201 3.007979 2.472659 3.102865 2.589316 4.719907 4.373375 0.000000 5.391264 2.390909 6.617444 3.165159 5.338332 6.055328 3.533914 2.705722 2.791865 2.179645 4.204458 1.113004 7.889245 4.479024 2.556994 3.127055 2.528302 3.104904 4.405020 4.720016 1.747621 0.000000 2.894888 9.482459 2.084969 10.271587 3.532968 2.757305 9.360333 10.394135 5.545779 6.803139 4.307753 8.051775 1.097466 11.603343 5.825515 5.594458 7.024964 6.836866 4.627554 4.435619 8.040746 8.277707 0.000000 2.912644 9.104700 2.083278 9.613294 2.832553 3.490011 9.027287 10.162725 5.269735 6.570882 4.350468 7.638796 1.097177 10.929904 5.670332 4.956576 7.069587 6.514448 5.056881 4.367261 7.384811 7.959498 1.817143 0.000000 3.555058 9.389859 2.003659 10.066152 4.063607 4.019287 9.051568 10.471798 5.795158 6.848310 4.556300 8.127237 1.098802 11.303319 6.375256 5.694145 7.188402 6.593095 5.049289 4.245118 8.032179 8.581054 1.802274 1.801899 0.000000 9.099284 2.912536 9.611730 2.083289 9.022091 10.155359 2.832026 3.490279 6.567246 5.265567 7.632822 4.350328 10.929306 1.097176 7.068228 6.510879 5.666265 4.949250 7.953599 7.376772 4.367662 5.059575 11.652966 11.004387 11.214735 0.000000 9.383348 3.555072 10.063307 2.003663 9.045066 10.463334 4.063290 4.019565 6.844207 5.790932 8.120687 4.556366 11.301271 1.098802 7.188228 6.587270 6.372995 5.685163 8.576052 8.022367 4.243270 5.054753 12.032703 11.213222 11.694426 1.801900 0.000000 9.480559 2.895025 10.273170 2.084956 9.358518 10.389912 3.532699 2.757792 6.802213 5.545038 8.050298 4.308002 11.605312 1.097464 7.026395 6.833884 5.827193 5.590784 8.277946 8.037427 4.433036 4.631399 12.224147 11.655421 12.036578 1.817141 1.802271 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6820961 0.1536570 0.1520935</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                            delimiter="|"
                            dictRef="x:label"
                            size="184">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  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  H  1S|2S|16  H  1S|2S|17  H  1S|2S|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|28  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="184">0.74094 1.22753 0.97491 1.00666 1.17591 0.32346 1.80060 1.79934 1.79932 0.20815 0.20814 0.20808 0.75807 0.73941 0.73843 0.43734 0.33864 0.30875 0.74094 1.22753 0.97490 1.00666 1.17590 0.32336 1.80060 1.79933 1.79933 0.20815 0.20815 0.20807 0.75819 0.73915 0.73859 0.43690 0.33955 0.30831 1.13241 0.85931 0.94193 0.93698 1.05647 1.17878 1.18960 0.28885 0.44503 0.41605 1.13241 0.85931 0.94194 0.93695 1.05716 1.17736 1.19031 0.28954 0.44433 0.41612 1.13253 0.85904 0.95816 1.02112 1.23214 1.02063 1.16164 0.46517 0.28791 0.40516 1.13253 0.85903 0.95886 1.01682 1.14952 1.23856 1.02615 0.40922 0.44052 0.31067 1.13253 0.85904 0.95816 1.02112 1.23227 1.02170 1.16047 0.46503 0.28859 0.40437 1.13253 0.85903 0.95886 1.01682 1.14920 1.23846 1.02657 0.40886 0.44048 0.31111 1.17424 0.81428 0.71898 0.63416 0.83736 0.88918 0.94737 0.02316 0.10505 0.20394 1.17424 0.81428 0.71902 0.63400 0.83734 0.88907 0.94746 0.02310 0.10501 0.20405 1.17413 0.81410 0.72027 0.76163 0.83560 0.91724 0.98638 0.04031 0.13904 0.26212 1.17413 0.81410 0.72025 0.76184 0.83556 0.91751 0.98620 0.04022 0.13960 0.26186 1.17430 0.81439 0.75036 0.66106 0.71582 0.98079 0.96154 0.05190 0.19500 0.18359 1.17430 0.81439 0.75036 0.66105 0.71624 0.98100 0.96092 0.05208 0.19521 0.18319 0.50993 0.25976 0.50425 0.24685 0.50992 0.25973 0.50426 0.24691 0.49657 0.21397 0.49431 0.20002 0.49430 0.19973 0.49657 0.21388 0.51258 0.24056 0.51340 0.24281 0.51018 0.24317 0.51339 0.24281 0.51018 0.24318 0.51258 0.24056</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0040 0.0044 -2.2444</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2444</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-101.1561 -107.0491 -104.2999</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-15.4683 -0.0144 -0.0019</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.0122 -2.8807 -0.1315 -15.4683 -0.0144 -0.0019</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.6081 -0.0191 -60.5530 0.0003 0.3977 -142.4360 0.0026 0.0862 -8.4995 2.7289</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6735.9987 -447.0801 -541.7000 -250.3319 1.5684 -56.2616 -0.0103 1.2333 0.3713 -1444.1330 -1459.3784 -144.2344 -0.0304 0.4646 -21.5245</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="3.484389"
                                 y3="0.505796"
                                 z3="0.00217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-3.483889"
                                 y3="-0.505256"
                                 z3="-0.003275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.54796"
                                 y3="-0.948395"
                                 z3="-0.521759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.54857"
                                 y3="0.952491"
                                 z3="-0.515015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.387571"
                                 y3="1.615917"
                                 z3="-1.172464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.927638"
                                 y3="0.960546"
                                 z3="1.495568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.387027"
                                 y3="-1.605978"
                                 z3="-1.186714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.925905"
                                 y3="-0.972082"
                                 z3="1.486775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.65755"
                                 y3="0.414134"
                                 z3="0.047417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.657289"
                                 y3="-0.413224"
                                 z3="0.044579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.86149"
                                 y3="-0.530146"
                                 z3="0.047401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.861378"
                                 y3="0.530879"
                                 z3="0.04932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.979774"
                                 y3="-0.748357"
                                 z3="-0.219389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.980017"
                                 y3="0.749382"
                                 z3="-0.212923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.689072"
                                 y3="1.067842"
                                 z3="0.939858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.698579"
                                 y3="1.065936"
                                 z3="-0.845424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.68936"
                                 y3="-1.072125"
                                 z3="0.933176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.697701"
                                 y3="-1.059793"
                                 z3="-0.852097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.977216"
                                 y3="-1.131931"
                                 z3="0.96197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.938906"
                                 y3="-1.156268"
                                 z3="-0.855419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.93825"
                                 y3="1.162359"
                                 z3="-0.849809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.977873"
                                 y3="1.127171"
                                 z3="0.967379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="6.121325"
                                 y3="-0.402676"
                                 z3="0.821513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.444642"
                                 y3="-0.042634"
                                 z3="-0.930229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.419795"
                                 y3="-1.75254"
                                 z3="-0.340305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.445237"
                                 y3="0.049244"
                                 z3="-0.929031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.420588"
                                 y3="1.754323"
                                 z3="-0.325238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.120424"
                                 y3="0.395181"
                                 z3="0.825267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C6H14O6S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.1905999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H14O6S2/c1-11-13(7,8)5-3-4-6-14(9,10)12-2/h3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)/CRV:7.1,8.1,9.1,10.1/rA:28SSOOO1O1O1O1CCCCCCHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s1s9;s2s10;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 7.041247 0.000000 1.876261 8.060756 0.000000 8.061976 1.876287 9.293023 0.000000 1.619107 7.285832 2.888878 7.990915 0.000000 1.622808 7.702327 2.845781 8.711408 2.799925 0.000000 7.286247 1.619104 7.989906 2.888966 7.501732 8.202805 0.000000 7.700690 1.622822 8.708682 2.845849 8.200989 8.087847 2.799956 0.000000 2.828687 4.242566 4.161218 5.264015 3.222639 3.617898 4.686420 5.000141 0.000000 4.242629 2.828502 5.263247 4.161778 4.686097 5.001417 3.223385 3.616089 1.553490 0.000000 1.925882 5.345678 2.777767 6.603287 2.902168 2.930583 5.497944 5.980054 1.530077 2.521494 0.000000 5.346034 1.925847 6.602574 2.777991 5.497411 5.982387 2.901990 2.930434 2.521633 1.530092 3.871114 0.000000 2.801595 9.469251 1.477002 10.668942 3.635610 3.173751 9.455591 10.054030 5.454231 6.650760 4.132681 7.949359 0.000000 9.469984 2.801558 10.668464 1.477008 9.456390 10.056101 3.635875 3.173609 6.651125 5.454300 7.949478 4.132760 12.053210 0.000000 3.001492 4.558260 4.592663 5.437174 3.470474 3.287649 5.318477 5.075275 1.106697 2.192662 2.173617 2.754302 5.712614 6.775475 0.000000 2.965284 4.546526 4.356607 5.258766 2.764075 3.989759 4.893647 5.565835 1.106207 2.195085 2.167251 2.764097 5.619128 6.715944 1.785308 0.000000 4.558157 3.001278 5.437064 4.592366 5.317956 5.075895 3.472224 3.285072 2.192647 1.106699 2.754120 2.173580 6.775735 5.711609 2.545501 3.108231 0.000000 4.546507 2.964937 5.257232 4.357993 4.894028 5.566603 2.764554 3.987394 2.195061 1.106216 2.763889 2.167241 6.714610 5.620010 3.108226 2.543299 1.785335 0.000000 2.423827 5.581047 2.973863 7.008009 3.754408 2.909869 5.797988 5.928558 2.228955 2.880757 1.100897 4.281667 4.190849 8.260585 2.549276 3.119648 2.667402 3.232835 0.000000 2.426198 5.527809 2.638504 6.830087 3.143908 3.736724 5.355143 6.317895 2.218816 2.846461 1.101411 4.255252 4.110905 8.170290 3.119579 2.544937 3.180241 2.638374 1.817955 0.000000 5.528287 2.426224 6.828895 2.640058 5.354828 6.320614 3.142634 3.737143 2.846582 2.218840 4.255300 1.101412 8.169661 4.112427 3.180355 2.638595 3.119564 2.544980 4.886428 4.517565 0.000000 5.581581 2.423855 7.007995 2.972623 5.797050 5.931426 3.754455 2.910578 2.881008 2.228972 4.281795 1.100894 8.261366 4.189629 2.667747 3.233172 2.549183 3.119638 4.554811 4.886496 1.817960 0.000000 2.906901 9.641107 2.139549 10.838333 3.940060 2.669268 9.792327 10.085317 5.578462 6.823002 4.331477 8.074116 1.105898 12.199991 5.629015 5.860177 6.844419 7.052085 4.210129 4.568658 8.378508 8.243708 0.000000 3.151704 9.982435 2.141181 11.045968 3.486424 3.636781 9.958492 10.688968 5.886838 7.178093 4.711551 8.383221 1.104282 12.470525 6.152802 5.852637 7.444872 7.214831 4.972412 4.641922 8.469436 8.712527 1.817351 0.000000 3.719406 9.987606 2.045322 11.298352 4.607969 4.116080 9.844372 10.534745 6.168328 7.212977 4.735262 8.599049 1.103007 12.650343 6.514182 6.397755 7.254296 7.169420 4.670930 4.549643 8.866405 8.973495 1.805835 1.808979 0.000000 9.983640 3.151837 11.045883 2.141170 9.959811 10.691384 3.486948 3.636793 7.178871 5.887456 8.383963 4.711784 12.470792 1.104280 7.445042 7.216285 6.152674 5.854063 8.712564 8.470687 4.643085 4.971483 12.695949 12.890207 13.003926 0.000000 9.988723 3.719349 11.298333 2.045336 9.845655 10.537134 4.608281 4.115838 7.213530 6.168519 8.599446 4.735346 12.650833 1.103007 7.253894 7.171262 6.513016 6.399083 8.972763 8.867568 4.551588 4.669250 12.777608 13.004200 13.310663 1.808997 0.000000 9.640651 2.906645 10.836701 2.139549 9.791991 10.086252 3.940071 2.668879 6.822488 5.577529 8.072934 4.331279 12.198925 1.105898 6.843598 7.052653 5.626818 5.859728 8.241512 8.377618 4.570013 4.209125 12.267722 12.694658 12.776085 1.817343 1.805832 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5312159 0.1385178 0.1362713</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= 175 176 176 176 176 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 7260 NPrTT= 35314 LenC2= 5851 LenP2D= 17921.</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= 184 RedAO= T EigKep= 2.35D-03 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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= 172 172 172 172 172 MxSgAt= 28 MxSgA2= 28.</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">-1482.18025663483</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1482.20234209316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022085458330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1482.76765137299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.565309279824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1482.76989664028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002245267296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1482.98137236349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.211475723209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1483.02755772001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046185356519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1483.02969953093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002141810916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1483.03062962234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000930091411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1483.03067592947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046307135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1483.03067759202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001662547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1483.03083163490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000154042882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1483.03083179674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000161843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1483.03083167242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000124318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1483.03083185556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000183140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1483.03083185846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1483.03083185908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1483.03083185917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1483.03083185916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1483.03083186</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.481020455205e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.979329172542e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.776261367715e+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=148136812.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122382 IEndB=      122382 NGot=   402653184 MDV=   257682093</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   257682093 LenY=   257647796</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=  17020 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">1.56246663e-03 1.74564612e-03 -8.83011705e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">16 16 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.048763469 -0.104470458 -0.044554521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.048991084 0.104616834 -0.043792951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004501721 -0.046020708 -0.033701881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004600465 0.046214523 -0.033453076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025346571 0.175322251 -0.086138750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.102428343 -0.007848717 0.170930572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025348294 -0.174883306 -0.087033066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.102832830 0.007026379 0.170727969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004839073 0.012619908 -0.001810522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004815822 -0.012593101 -0.001943058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.061315466 -0.046622543 0.002701546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.061358230 0.046599406 0.003143559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015217408 -0.001592409 -0.007446526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015192765 0.001637926 -0.007475000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000556788 -0.001078978 -0.000658625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000534051 -0.003517180 0.002805161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000544891 0.001095444 -0.000657072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000522939 0.003481215 0.002846879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008667072 0.008933591 -0.001164250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006633026 0.010742888 0.000286532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006623864 -0.010759227 0.000179837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008665899 -0.008916531 -0.001253630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005878413 0.001323784 0.002143165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004128537 0.004638450 -0.002353209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003399255 0.000597418 -0.001023120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004125659 -0.004624650 -0.002390623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003396005 -0.000590279 -0.001036267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005885633 -0.001331930 0.002120928</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.175322251</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.049754574</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">-1483.19019764935</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1483.19024181367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044164318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1483.19023817086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003642809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1483.19024247561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004304748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1483.19034632617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000103850557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1483.19034658254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000256369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1483.19034635926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000223276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1483.19034659062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000231364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1483.19034666357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000072942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1483.19034666578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1483.19034666622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1483.19034666629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1483.19034666628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</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">-1483.19034667</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.478005362132e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.820811458716e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.699845931232e+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=148136812.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122382 IEndB=      122382 NGot=   402653184 MDV=   257682093</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   257682093 LenY=   257647796</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=  17020 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="184">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184</array>
                     <array dataType="xsd:string" dictRef="x:label" size="184">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="184">-88.316383 -88.316380 -18.814524 -18.814515 -18.791568 -18.791560 -18.790757 -18.790756 -9.981890 -9.981882 -9.957621 -9.957617 -9.952843 -9.952768 -7.907657 -7.907646 -5.927416 -5.927413 -5.926299 -5.926296 -5.924479 -5.924476 -1.004750 -1.004727 -0.928345 -0.928336 -0.903686 -0.903677 -0.793765 -0.752902 -0.695115 -0.656399 -0.627671 -0.599860 -0.575984 -0.573685 -0.492071 -0.486264 -0.480271 -0.464451 -0.456536 -0.451053 -0.427303 -0.417901 -0.411389 -0.411265 -0.405336 -0.402429 -0.396536 -0.376682 -0.370141 -0.361981 -0.350167 -0.349794 -0.339400 -0.276676 -0.276431 -0.270539 -0.270439 -0.268841 -0.263921 -0.263291 -0.263003 -0.248796 -0.248674 -0.133611 -0.127411 -0.073399 -0.070808 -0.030831 -0.017307 0.005315 0.005922 0.041601 0.048309 0.055534 0.073069 0.096828 0.099553 0.106435 0.114065 0.115244 0.131134 0.138926 0.158265 0.159220 0.162750 0.164616 0.168139 0.170895 0.173648 0.198161 0.210372 0.228858 0.230447 0.238516 0.239352 0.249883 0.258334 0.268387 0.274155 0.296266 0.296352 0.320011 0.320165 0.385926 0.392892 0.403502 0.417334 0.419463 0.476026 0.499299 0.502145 0.508424 0.565808 0.567634 0.598489 0.599834 0.616341 0.623651 0.624144 0.658153 0.660107 0.714653 0.723605 0.725458 0.733262 0.744263 0.753615 0.768065 0.786549 0.820095 0.831132 0.838154 0.860855 0.863091 0.883342 0.890336 0.931156 0.934971 0.953866 0.961781 0.978850 0.980224 0.995264 1.046771 1.060465 1.065486 1.067773 1.069037 1.083859 1.115421 1.132837 1.187150 1.211353 1.343831 1.349492 1.389143 1.414084 1.416071 1.616368 1.619701 5.041979 5.047138 5.054521 5.056446 5.140525 5.143515 7.225420 7.274975 22.442462 22.478058 22.478551 22.521908 22.579925 22.613589 41.381976 41.382031 41.390915 41.396888 41.451354 41.452851 191.444607 191.503208</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="184">121.098195 121.098213 29.118946 29.118948 29.118923 29.118923 29.118711 29.118744 15.954569 15.954983 15.958911 15.958913 15.958410 15.956827 18.406674 18.406658 17.469429 17.469436 17.474572 17.474573 17.476507 17.476517 2.575774 2.576396 2.698025 2.698310 2.875757 2.875963 1.454278 1.735723 2.117890 1.986035 1.646368 2.231879 2.458862 1.529372 1.350149 1.252631 1.807544 1.937368 1.402182 2.099972 2.060691 1.621262 1.382923 1.274943 1.447005 1.743726 1.563045 1.371492 1.679290 1.272054 2.053426 2.085056 1.113787 2.265450 2.272985 2.206108 2.191266 2.185789 2.250016 2.308113 2.247849 2.394975 2.394368 3.384383 3.381557 2.887837 2.975841 2.792228 2.745507 2.884771 2.933332 1.567282 1.751595 0.965607 1.613186 1.415251 1.329308 1.281397 1.274429 1.345792 1.219149 1.200879 1.170926 1.133219 1.297822 1.426430 1.239063 1.403555 1.441985 1.669647 1.373582 1.332833 1.336955 1.385603 1.372526 1.069589 1.550683 1.614269 1.385943 2.080545 2.292304 1.908914 1.764106 2.675239 2.151115 2.036771 1.720771 2.395371 2.564363 2.593170 2.838853 2.677781 2.527146 2.303301 2.537825 2.587480 2.523075 2.484551 2.558448 2.611335 2.582830 2.600941 2.780062 2.717286 2.679773 2.748065 2.766020 2.679746 2.556261 2.823306 2.898986 2.884090 2.852455 2.877801 3.241128 2.880238 3.014296 2.871991 2.808345 2.931939 2.946983 2.749225 2.928332 2.756925 2.591556 2.730415 2.578279 2.586302 2.622364 2.690343 2.768903 2.827488 2.992589 4.815764 4.076679 3.914239 4.560093 4.790407 4.986543 4.840335 13.861463 13.862856 13.868046 13.864266 13.814360 13.797453 29.675623 29.704788 57.413535 57.391099 57.391038 57.407195 57.392806 57.372888 105.856756 105.857014 105.856848 105.856134 105.850217 105.850071 495.213556 495.278226</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.478005362132D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3235.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jan  4 04:37:57 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">S S O O O O O O C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">1.206328 1.206384 -0.445398 -0.445450 -0.543506 -0.541884 -0.543264 -0.541922 -0.347732 -0.347575 -0.650820 -0.651259 -0.488761 -0.488755 0.230308 0.248905 0.230341 0.248831 0.289460 0.305663 0.305968 0.289548 0.246861 0.243793 0.246644 0.243796 0.246642 0.246856</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-18.79156 -18.79076 -18.79076 -9.98189 -9.98188 -9.95762 -9.95762 -9.95284 -9.95277 -7.90766 -7.90765 -5.92742 -5.92741 -5.92630 -5.92630 -5.92448 -5.92448 -1.00475 -1.00473 -0.92835 -0.92834 -0.90369 -0.90368 -0.79377 -0.75290 -0.69512 -0.65640 -0.62767 -0.59986 -0.57598 -0.57369 -0.49207 -0.48626 -0.48027 -0.46445 -0.45654 -0.45105 -0.42730 -0.41790 -0.41139 -0.41126 -0.40534 -0.40243 -0.39654 -0.37668 -0.37014 -0.36198 -0.35017 -0.34979 -0.33940 -0.27668 -0.27643 -0.27054 -0.27044 -0.26884 -0.26392 -0.26329 -0.26300 -0.24880 -0.24867</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="119">-0.13361 -0.12741 -0.07340 -0.07081 -0.03083 -0.01731 0.00531 0.00592 0.04160 0.04831 0.05553 0.07307 0.09683 0.09955 0.10643 0.11407 0.11524 0.13113 0.13893 0.15826 0.15922 0.16275 0.16462 0.16814 0.17090 0.17365 0.19816 0.21037 0.22886 0.23045 0.23852 0.23935 0.24988 0.25833 0.26839 0.27416 0.29627 0.29635 0.32001 0.32017 0.38593 0.39289 0.40350 0.41733 0.41946 0.47603 0.49930 0.50215 0.50842 0.56581 0.56763 0.59849 0.59983 0.61634 0.62365 0.62414 0.65815 0.66011 0.71465 0.72361 0.72546 0.73326 0.74426 0.75362 0.76807 0.78655 0.82009 0.83113 0.83815 0.86085 0.86309 0.88334 0.89034 0.93116 0.93497 0.95387 0.96178 0.97885 0.98022 0.99526 1.04677 1.06047 1.06549 1.06777 1.06904 1.08386 1.11542 1.13284 1.18715 1.21135 1.34383 1.34949 1.38914 1.41408 1.41607 1.61637 1.61970 5.04198 5.04714 5.05452 5.05645 5.14052 5.14351 7.22542 7.27497 22.44246 22.47806 22.47855 22.52191 22.57993 22.61359 41.38198 41.38203 41.39092 41.39689 41.45135 41.45285 191.44461 191.50321</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="184">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="184">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="184">-88.31638 -88.31638 -18.81452 -18.81451 -18.79157 -18.79156 -18.79076 -18.79076 -9.98189 -9.98188 -9.95762 -9.95762 -9.95284 -9.95277 -7.90766 -7.90765 -5.92742 -5.92741 -5.92630 -5.92630 -5.92448 -5.92448 -1.00475 -1.00473 -0.92835 -0.92834 -0.90369 -0.90368 -0.79377 -0.75290 -0.69512 -0.65640 -0.62767 -0.59986 -0.57598 -0.57369 -0.49207 -0.48626 -0.48027 -0.46445 -0.45654 -0.45105 -0.42730 -0.41790 -0.41139 -0.41126 -0.40534 -0.40243 -0.39654 -0.37668 -0.37014 -0.36198 -0.35017 -0.34979 -0.33940 -0.27668 -0.27643 -0.27054 -0.27044 -0.26884 -0.26392 -0.26329 -0.26300 -0.24880 -0.24867 -0.13361 -0.12741 -0.07340 -0.07081 -0.03083 -0.01731 0.00531 0.00592 0.04160 0.04831 0.05553 0.07307 0.09683 0.09955 0.10643 0.11407 0.11524 0.13113 0.13893 0.15826 0.15922 0.16275 0.16462 0.16814 0.17090 0.17365 0.19816 0.21037 0.22886 0.23045 0.23852 0.23935 0.24988 0.25833 0.26839 0.27416 0.29627 0.29635 0.32001 0.32017 0.38593 0.39289 0.40350 0.41733 0.41946 0.47603 0.49930 0.50215 0.50842 0.56581 0.56763 0.59849 0.59983 0.61634 0.62365 0.62414 0.65815 0.66011 0.71465 0.72361 0.72546 0.73326 0.74426 0.75362 0.76807 0.78655 0.82009 0.83113 0.83815 0.86085 0.86309 0.88334 0.89034 0.93116 0.93497 0.95387 0.96178 0.97885 0.98022 0.99526 1.04677 1.06047 1.06549 1.06777 1.06904 1.08386 1.11542 1.13284 1.18715 1.21135 1.34383 1.34949 1.38914 1.41408 1.41607 1.61637 1.61970 5.04198 5.04714 5.05452 5.05645 5.14052 5.14351 7.22542 7.27497 22.44246 22.47806 22.47855 22.52191 22.57993 22.61359 41.38198 41.38203 41.39092 41.39689 41.45135 41.45285 191.44461 191.50321</array>
                        <matrix cols="184"
                                dataType="xsd:double"
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                        </list>
                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
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                               delimiter="|"
                               dictRef="x:label"
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                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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                     </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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">S S O O O O O O C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">1.032536 1.032514 -0.398734 -0.398679 -0.514393 -0.522778 -0.514396 -0.522823 -0.319313 -0.319224 -0.609262 -0.609268 -0.487838 -0.487843 0.237639 0.250907 0.237669 0.250870 0.292389 0.298837 0.298789 0.292381 0.252022 0.239955 0.248028 0.239958 0.248026 0.252032</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">-6.99427212e-04 -2.26564081e-04 8.38396719e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0018 -0.0006 0.2131</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.2131</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-25.5189 -0.1169 0.0047</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.2720 -6.2844 -7.9877 -25.5189 -0.1169 0.0047</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.1573 -0.2078 6.6667 0.0081 -0.0227 -17.8326 -0.0468 0.0433 11.3411 -4.2448</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6617.4859 -590.4062 -427.8750 -627.0900 -3.5148 -167.1063 -0.2358 -1.5684 -0.5453 -1637.7885 -1688.1492 -179.5495 0.1853 -0.1878 -85.1217</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.24E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.442E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">10.6109179,-4.6722873,-5.9386306,-18.9726966,-0.0869464,0.0034793</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C6H14O6S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0006994 -0.0002266 0.0838397</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="3.4843894"
                        y3="0.50579598"
                        z3="0.00217008">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000058034 -0.000010414 0.000013386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000061136 0.000011507 0.000013675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000028649 0.000036210 0.000010013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000031128 -0.000038049 0.000012107</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000001725 0.000007234 -0.000003216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000006610 -0.000001653 -0.000021553</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000001177 -0.000008591 -0.000002799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000006707 0.000002040 -0.000022624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000000748 -0.000000846 0.000000866</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000001338 0.000001122 0.000000526</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000030684 -0.000020806 -0.000005423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000033013 0.000022683 -0.000005958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000011680 0.000002306 -0.000006440</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000012582 -0.000002663 -0.000007614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001977 0.000002704 -0.000000005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000003613 -0.000000032 0.000002534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000002000 -0.000002612 0.000000050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000003676 -0.000000106 0.000002733</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000512 -0.000001245 0.000000060</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000005440 0.000001177 0.000003583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000005942 -0.000001057 0.000003778</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000747 0.000000993 0.000000359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000164 0.000003977 0.000000638</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001997 0.000003548 0.000000781</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000237 0.000002591 0.000004735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000002154 -0.000003695 0.000000794</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000201 -0.000002652 0.000004468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000060 -0.000003672 0.000000542</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="-3.48388902"
                        y3="-0.50525646"
                        z3="-0.00327478"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.54795966"
                        y3="-0.94839507"
                        z3="-0.52175907"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.54857048"
                        y3="0.9524912"
                        z3="-0.51501499"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.38757101"
                        y3="1.61591705"
                        z3="-1.17246387"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.92763805"
                        y3="0.96054645"
                        z3="1.49556842"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-3.38702718"
                        y3="-1.60597783"
                        z3="-1.18671368"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-3.92590469"
                        y3="-0.97208199"
                        z3="1.48677494"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.65755026"
                        y3="0.41413389"
                        z3="0.04741685"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.65728937"
                        y3="-0.4132238"
                        z3="0.0445795"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.86149045"
                        y3="-0.53014574"
                        z3="0.04740057"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.86137765"
                        y3="0.53087934"
                        z3="0.04931962"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.97977405"
                        y3="-0.74835666"
                        z3="-0.21938937"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.98001715"
                        y3="0.74938239"
                        z3="-0.21292345"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.68907159"
                        y3="1.06784184"
                        z3="0.93985818"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.69857904"
                        y3="1.0659363"
                        z3="-0.84542394"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.68936039"
                        y3="-1.07212452"
                        z3="0.93317628"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.69770144"
                        y3="-1.05979318"
                        z3="-0.85209651"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.97721572"
                        y3="-1.13193122"
                        z3="0.96196974"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.93890557"
                        y3="-1.15626819"
                        z3="-0.85541893"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.93824957"
                        y3="1.16235898"
                        z3="-0.84980885"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.97787311"
                        y3="1.1271711"
                        z3="0.96737893"/>
                  <atom elementType="H"
                        id="a23"
                        x3="6.12132521"
                        y3="-0.40267628"
                        z3="0.82151322"/>
                  <atom elementType="H"
                        id="a24"
                        x3="6.44464238"
                        y3="-0.04263416"
                        z3="-0.93022878"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.41979528"
                        y3="-1.75254002"
                        z3="-0.34030535"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.4452373"
                        y3="0.04924418"
                        z3="-0.92903107"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.42058761"
                        y3="1.75432339"
                        z3="-0.32523833"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.12042372"
                        y3="0.39518105"
                        z3="0.82526661"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.1905999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H14O6S2/c1-11-13(7,8)5-3-4-6-14(9,10)12-2/h3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)/CRV:7.1,8.1,9.1,10.1/rA:28SSOOO1O1O1O1CCCCCCHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s1s9;s2s10;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000230649</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H14O6S2)]</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="3.48439"
                        y3="0.5058"
                        z3="0.00217"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-3.48389"
                        y3="-0.50526"
                        z3="-0.00328"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.54796"
                        y3="-0.9484"
                        z3="-0.52176"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.54857"
                        y3="0.95249"
                        z3="-0.51502"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.38757"
                        y3="1.61592"
                        z3="-1.17246"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.92764"
                        y3="0.96055"
                        z3="1.49557"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-3.38703"
                        y3="-1.60598"
                        z3="-1.18671"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-3.92591"
                        y3="-0.97208"
                        z3="1.48678"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.65755"
                        y3="0.41413"
                        z3="0.04742"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.65729"
                        y3="-0.41322"
                        z3="0.04458"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.86149"
                        y3="-0.53015"
                        z3="0.0474"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.86138"
                        y3="0.53088"
                        z3="0.04932"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.97977"
                        y3="-0.74836"
                        z3="-0.21939"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.98002"
                        y3="0.74938"
                        z3="-0.21292"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.68907"
                        y3="1.06784"
                        z3="0.93986"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.69858"
                        y3="1.06594"
                        z3="-0.84542"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.68936"
                        y3="-1.07212"
                        z3="0.93318"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.6977"
                        y3="-1.05979"
                        z3="-0.8521"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.97722"
                        y3="-1.13193"
                        z3="0.96197"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.93891"
                        y3="-1.15627"
                        z3="-0.85542"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.93825"
                        y3="1.16236"
                        z3="-0.84981"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.97787"
                        y3="1.12717"
                        z3="0.96738"/>
                  <atom elementType="H"
                        id="a23"
                        x3="6.12132"
                        y3="-0.40268"
                        z3="0.82151"/>
                  <atom elementType="H"
                        id="a24"
                        x3="6.44464"
                        y3="-0.04263"
                        z3="-0.93023"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.4198"
                        y3="-1.75254"
                        z3="-0.34031"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.44524"
                        y3="0.04924"
                        z3="-0.92903"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.42059"
                        y3="1.75432"
                        z3="-0.32524"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.12042"
                        y3="0.39518"
                        z3="0.82527"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
               </bondArray>
               <formula concise="C6H14O6S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.1905999999999</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/C6H14O6S2/c1-11-13(7,8)5-3-4-6-14(9,10)12-2/h3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)/CRV:7.1,8.1,9.1,10.1/rA:28SSOOO1O1O1O1CCCCCCHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s1s9;s2s10;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/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-24925.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=000230649-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000230649</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">32 32 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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 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">0.000078 0.000019 0.114409 0.032534</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">-2.961086e-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">1159.7698358063</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">416</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">184</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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="3.484389"
                                 y3="0.505796"
                                 z3="0.00217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-3.483889"
                                 y3="-0.505256"
                                 z3="-0.003275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.54796"
                                 y3="-0.948395"
                                 z3="-0.521759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.54857"
                                 y3="0.952491"
                                 z3="-0.515015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.387571"
                                 y3="1.615917"
                                 z3="-1.172464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.927638"
                                 y3="0.960546"
                                 z3="1.495568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.387027"
                                 y3="-1.605978"
                                 z3="-1.186714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.925905"
                                 y3="-0.972082"
                                 z3="1.486775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.65755"
                                 y3="0.414134"
                                 z3="0.047417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.657289"
                                 y3="-0.413224"
                                 z3="0.044579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.86149"
                                 y3="-0.530146"
                                 z3="0.047401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.861378"
                                 y3="0.530879"
                                 z3="0.04932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.979774"
                                 y3="-0.748357"
                                 z3="-0.219389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.980017"
                                 y3="0.749382"
                                 z3="-0.212923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.689072"
                                 y3="1.067842"
                                 z3="0.939858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.698579"
                                 y3="1.065936"
                                 z3="-0.845424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.68936"
                                 y3="-1.072125"
                                 z3="0.933176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.697701"
                                 y3="-1.059793"
                                 z3="-0.852097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.977216"
                                 y3="-1.131931"
                                 z3="0.96197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.938906"
                                 y3="-1.156268"
                                 z3="-0.855419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.93825"
                                 y3="1.162359"
                                 z3="-0.849809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.977873"
                                 y3="1.127171"
                                 z3="0.967379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="6.121325"
                                 y3="-0.402676"
                                 z3="0.821513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.444642"
                                 y3="-0.042634"
                                 z3="-0.930229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.419795"
                                 y3="-1.75254"
                                 z3="-0.340305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.445237"
                                 y3="0.049244"
                                 z3="-0.929031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.420588"
                                 y3="1.754323"
                                 z3="-0.325238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.120424"
                                 y3="0.395181"
                                 z3="0.825267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C6H14O6S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.1905999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H14O6S2/c1-11-13(7,8)5-3-4-6-14(9,10)12-2/h3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)/CRV:7.1,8.1,9.1,10.1/rA:28SSOOO1O1O1O1CCCCCCHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s1s9;s2s10;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 7.041247 0.000000 1.876261 8.060757 0.000000 8.061975 1.876286 9.293023 0.000000 1.619107 7.285831 2.888878 7.990914 0.000000 1.622808 7.702327 2.845780 8.711407 2.799925 0.000000 7.286247 1.619104 7.989906 2.888966 7.501732 8.202805 0.000000 7.700690 1.622823 8.708683 2.845849 8.200989 8.087847 2.799957 0.000000 2.828687 4.242566 4.161218 5.264014 3.222640 3.617898 4.686420 5.000141 0.000000 4.242628 2.828503 5.263247 4.161777 4.686096 5.001417 3.223386 3.616089 1.553490 0.000000 1.925882 5.345677 2.777768 6.603287 2.902168 2.930583 5.497944 5.980054 1.530077 2.521493 0.000000 5.346034 1.925846 6.602575 2.777991 5.497411 5.982387 2.901989 2.930433 2.521633 1.530093 3.871114 0.000000 2.801595 9.469251 1.477002 10.668941 3.635610 3.173750 9.455591 10.054030 5.454231 6.650759 4.132681 7.949359 0.000000 9.469983 2.801557 10.668464 1.477008 9.456390 10.056101 3.635875 3.173608 6.651125 5.454300 7.949477 4.132760 12.053210 0.000000 3.001492 4.558261 4.592663 5.437173 3.470474 3.287649 5.318478 5.075275 1.106697 2.192663 2.173617 2.754303 5.712614 6.775476 0.000000 2.965284 4.546526 4.356607 5.258765 2.764075 3.989758 4.893647 5.565835 1.106207 2.195085 2.167251 2.764097 5.619128 6.715944 1.785308 0.000000 4.558156 3.001279 5.437064 4.592366 5.317956 5.075895 3.472224 3.285073 2.192647 1.106699 2.754120 2.173580 6.775735 5.711609 2.545502 3.108231 0.000000 4.546506 2.964937 5.257232 4.357993 4.894028 5.566602 2.764554 3.987395 2.195061 1.106215 2.763889 2.167241 6.714610 5.620011 3.108227 2.543298 1.785335 0.000000 2.423827 5.581047 2.973863 7.008008 3.754408 2.909868 5.797988 5.928559 2.228955 2.880757 1.100897 4.281667 4.190848 8.260585 2.549275 3.119648 2.667402 3.232835 0.000000 2.426197 5.527809 2.638504 6.830087 3.143908 3.736723 5.355143 6.317896 2.218817 2.846461 1.101411 4.255253 4.110905 8.170290 3.119578 2.544936 3.180241 2.638374 1.817956 0.000000 5.528287 2.426223 6.828896 2.640057 5.354829 6.320614 3.142634 3.737143 2.846583 2.218840 4.255301 1.101412 8.169662 4.112427 3.180356 2.638595 3.119564 2.544981 4.886429 4.517566 0.000000 5.581581 2.423855 7.007996 2.972623 5.797050 5.931425 3.754455 2.910578 2.881008 2.228973 4.281795 1.100894 8.261366 4.189629 2.667747 3.233172 2.549184 3.119639 4.554811 4.886496 1.817961 0.000000 2.906901 9.641106 2.139548 10.838332 3.940060 2.669267 9.792327 10.085317 5.578462 6.823001 4.331477 8.074116 1.105897 12.199991 5.629014 5.860177 6.844418 7.052084 4.210128 4.568657 8.378508 8.243708 0.000000 3.151704 9.982434 2.141180 11.045967 3.486424 3.636780 9.958491 10.688968 5.886838 7.178092 4.711551 8.383221 1.104283 12.470524 6.152802 5.852637 7.444872 7.214831 4.972412 4.641921 8.469436 8.712527 1.817351 0.000000 3.719406 9.987605 2.045322 11.298352 4.607968 4.116080 9.844371 10.534745 6.168328 7.212976 4.735262 8.599049 1.103006 12.650343 6.514181 6.397755 7.254296 7.169420 4.670930 4.549643 8.866406 8.973494 1.805834 1.808979 0.000000 9.983639 3.151837 11.045883 2.141170 9.959811 10.691384 3.486948 3.636792 7.178870 5.887456 8.383962 4.711784 12.470792 1.104280 7.445042 7.216284 6.152674 5.854063 8.712564 8.470687 4.643084 4.971483 12.695949 12.890207 13.003925 0.000000 9.988723 3.719349 11.298334 2.045336 9.845655 10.537134 4.608281 4.115838 7.213530 6.168520 8.599446 4.735346 12.650834 1.103007 7.253895 7.171263 6.513017 6.399083 8.972763 8.867569 4.551588 4.669250 12.777608 13.004200 13.310663 1.808996 0.000000 9.640651 2.906645 10.836701 2.139550 9.791991 10.086253 3.940072 2.668879 6.822488 5.577530 8.072934 4.331279 12.198925 1.105898 6.843598 7.052654 5.626819 5.859729 8.241513 8.377619 4.570013 4.209125 12.267722 12.694658 12.776085 1.817343 1.805831 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H14O6S2</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="-3.494455"
                                 y3="-0.429222"
                                 z3="0.040023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="3.494285"
                                 y3="0.42907"
                                 z3="0.039895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.525836"
                                 y3="1.050282"
                                 z3="-0.47735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.526905"
                                 y3="-1.049278"
                                 z3="-0.478406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.421725"
                                 y3="-1.535813"
                                 z3="-1.13967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.947849"
                                 y3="-0.880986"
                                 z3="1.53128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.421776"
                                 y3="1.537049"
                                 z3="-1.138503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.946117"
                                 y3="0.879289"
                                 z3="1.53211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.666296"
                                 y3="-0.399668"
                                 z3="0.085969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.666339"
                                 y3="0.398715"
                                 z3="0.087048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.849278"
                                 y3="0.570729"
                                 z3="0.090156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.849473"
                                 y3="-0.571531"
                                 z3="0.087587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.961746"
                                 y3="0.880253"
                                 z3="-0.176041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.962394"
                                 y3="-0.878935"
                                 z3="-0.175246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.712297"
                                 y3="-1.056604"
                                 z3="0.975406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.721404"
                                 y3="-1.046326"
                                 z3="-0.80985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.712648"
                                 y3="1.052685"
                                 z3="0.978654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.721072"
                                 y3="1.048338"
                                 z3="-0.806656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.951986"
                                 y3="1.170714"
                                 z3="1.007458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.912791"
                                 y3="1.202519"
                                 z3="-0.809797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.912683"
                                 y3="-1.200423"
                                 z3="-0.814415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.952705"
                                 y3="-1.174422"
                                 z3="1.002919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-6.111037"
                                 y3="0.532996"
                                 z3="0.863254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.441808"
                                 y3="0.188133"
                                 z3="-0.890149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.379657"
                                 y3="1.89437"
                                 z3="-0.292403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.442971"
                                 y3="-0.18588"
                                 z3="-0.888096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.380885"
                                 y3="-1.892754"
                                 z3="-0.292115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.110314"
                                 y3="-0.532644"
                                 z3="0.864568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C6H14O6S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.1905999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H14O6S2/c1-11-13(7,8)5-3-4-6-14(9,10)12-2/h3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)/CRV:7.1,8.1,9.1,10.1/rA:28SSOOO1O1O1O1CCCCCCHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s1s9;s2s10;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5312160 0.1385178 0.1362713</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= 7260 NPrTT= 35314 LenC2= 5851 LenP2D= 17921.</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= 184 RedAO= T EigKep= 2.35D-03 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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= 172 172 172 172 172 MxSgAt= 28 MxSgA2= 28.</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">-1482.24106719807</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1482.50189886051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.260831662446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1481.59188390590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.910014954613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1482.06022528832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.468341382414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1483.10351133068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.043286042368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1482.99452442463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.108986906051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1483.02931717460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034792749972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1483.18612731713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.156810142529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1483.19009429034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003966973205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1483.19021853351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000124243171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1483.19022226432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003730813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1483.19022215014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000114183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1483.19033481489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000112664748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1483.19033362135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001193542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1483.19033498187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001360521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1483.19033511284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000130971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1483.19033515042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1483.19033516164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1483.19033516220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1483.19033516224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1483.19033516224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1483.19033516225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-1483.19033516</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.478005425204e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.820811632956e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.699846036784e+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=148137116.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122686 IEndB=      122686 NGot=   402653184 MDV=   257681789</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   257681789 LenY=   257647492</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=  17020 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 402652716 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=148022920.</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= 17020 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 8.89D-15 1.15D-09 XBig12= 3.23D+02 8.16D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 8.89D-15 1.15D-09 XBig12= 3.85D+02 3.20D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 8.89D-15 1.15D-09 XBig12= 1.33D+00 1.89D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 8.89D-15 1.15D-09 XBig12= 5.45D-04 2.50D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">56 vectors produced by pass 4 Test12= 8.89D-15 1.15D-09 XBig12= 8.29D-08 2.71D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 8.89D-15 1.15D-09 XBig12= 4.40D-12 1.74D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 8.89D-15 1.15D-09 XBig12= 8.15D-16 2.89D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 404 with 87 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 147.25 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">203.401 -12.730 122.487 -0.001 -0.002 115.853</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">277.725 -36.039 317.143 -0.055 -0.021 331.543</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">PT1014.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jan  4 04:42:19 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-88.31638 -88.31638 -18.81452 -18.81451 -18.79157 -18.79156 -18.79076 -18.79075 -9.98189 -9.98188 -9.95762 -9.95762 -9.95284 -9.95277 -7.90766 -7.90764 -5.92741 -5.92741 -5.92630 -5.92629 -5.92448 -5.92447 -1.00475 -1.00473 -0.92834 -0.92834 -0.90369 -0.90368 -0.79376 -0.75290 -0.69511 -0.65640 -0.62767 -0.59986 -0.57598 -0.57368 -0.49207 -0.48626 -0.48027 -0.46445 -0.45653 -0.45105 -0.42730 -0.41790 -0.41139 -0.41127 -0.40534 -0.40243 -0.39654 -0.37668 -0.37014 -0.36198 -0.35017 -0.34979 -0.33940 -0.27668 -0.27643 -0.27054 -0.27044 -0.26884 -0.26392 -0.26329 -0.26300 -0.24880 -0.24867</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="119">-0.13361 -0.12741 -0.07340 -0.07081 -0.03082 -0.01730 0.00532 0.00592 0.04160 0.04831 0.05553 0.07307 0.09683 0.09955 0.10644 0.11406 0.11524 0.13113 0.13893 0.15827 0.15922 0.16275 0.16462 0.16814 0.17090 0.17365 0.19816 0.21037 0.22886 0.23045 0.23851 0.23935 0.24988 0.25833 0.26839 0.27415 0.29627 0.29636 0.32001 0.32016 0.38593 0.39290 0.40351 0.41733 0.41946 0.47604 0.49931 0.50215 0.50843 0.56581 0.56765 0.59849 0.59984 0.61634 0.62366 0.62415 0.65815 0.66011 0.71465 0.72361 0.72546 0.73326 0.74426 0.75361 0.76807 0.78656 0.82010 0.83114 0.83816 0.86085 0.86309 0.88334 0.89034 0.93116 0.93497 0.95386 0.96179 0.97885 0.98023 0.99526 1.04677 1.06046 1.06549 1.06777 1.06904 1.08386 1.11542 1.13284 1.18715 1.21135 1.34383 1.34949 1.38914 1.41409 1.41608 1.61637 1.61970 5.04199 5.04715 5.05453 5.05645 5.14053 5.14352 7.22542 7.27498 22.44246 22.47806 22.47855 22.52191 22.57993 22.61359 41.38198 41.38203 41.39092 41.39689 41.45136 41.45285 191.44461 191.50321</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">S S O O O O O O C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">1.032591 1.032570 -0.398747 -0.398693 -0.514419 -0.522791 -0.514420 -0.522836 -0.319313 -0.319226 -0.609257 -0.609258 -0.487860 -0.487868 0.237638 0.250907 0.237667 0.250871 0.292389 0.298835 0.298785 0.292380 0.252029 0.239959 0.248033 0.239963 0.248032 0.252039</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">S S O O O O O O C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">1.032591 1.032570 -0.398747 -0.398693 -0.514419 -0.522791 -0.514420 -0.522836 0.169232 0.169312 -0.018033 -0.018094 0.252162 0.252166</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">6.91311809e-04 -1.73548140e-04 8.37946438e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.03401219e+02 -1.27301934e+01 1.22487276e+02 -1.14234266e-03 -2.14509908e-03 1.15852895e+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">-4.2425 0.0011 0.0014 0.0027 4.3092 6.4903 12.8530 26.4680 32.0981</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">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|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="78">12.3495 26.4678 31.7964 39.7956 51.3391 57.4884 88.2633 111.6450 113.2989 120.4881 123.3559 123.8213 153.9057 211.7168 218.1941 218.6341 220.0838 284.1958 284.3988 301.5927 314.6456 345.4486 358.7842 440.9395 441.0010 511.0980 534.2687 607.8069 623.5904 765.0957 783.9279 840.8543 841.8748 877.2997 926.1961 926.6051 936.5534 960.9890 1023.6322 1034.5338 1062.2263 1074.1010 1104.1896 1108.1393 1113.1285 1116.8797 1117.4471 1222.0454 1230.0220 1258.6082 1294.2788 1308.4775 1328.9669 1361.2101 1409.8032 1409.8737 1419.0031 1419.8664 1442.3641 1442.4337 1475.1283 1475.1766 1479.0546 1489.8098 2975.3338 2975.4244 2996.3715 3005.9898 3050.9728 3057.1224 3057.2513 3073.7916 3082.8711 3082.8852 3103.6814 3103.6971 3148.7475 3149.2575</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">6.2751 5.8184 3.9567 3.5871 3.6293 4.4936 5.6541 1.8451 2.7448 4.2879 1.0896 1.2229 4.4522 4.0456 5.5274 4.3193 4.8523 7.0184 6.7274 4.9823 5.6508 8.7133 6.5085 5.9089 5.8189 13.8451 11.2234 5.9030 6.2595 1.0768 1.2102 13.9687 15.6814 1.6378 9.2338 9.2602 4.7203 3.8286 4.6576 3.9709 1.5927 3.0441 1.2169 1.3184 1.2289 1.2851 1.3032 1.3127 1.2491 1.2108 1.1719 1.0573 1.2673 1.3665 1.1166 1.1165 1.1010 1.1042 1.0495 1.0496 1.0559 1.0561 1.0756 1.0956 1.0282 1.0282 1.0595 1.0589 1.1031 1.0565 1.0560 1.1053 1.1053 1.1053 1.1033 1.1033 1.1110 1.1104</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0006 0.0024 0.0024 0.0033 0.0056 0.0087 0.0260 0.0136 0.0208 0.0367 0.0098 0.0110 0.0621 0.1068 0.1550 0.1216 0.1385 0.3340 0.3206 0.2670 0.3296 0.6126 0.4936 0.6769 0.6668 2.1309 1.8875 1.2848 1.4341 0.3714 0.4382 5.8190 6.5483 0.7427 4.6670 4.6845 2.4394 2.0832 2.8754 2.5040 1.0588 2.0692 0.8742 0.9539 0.8971 0.9445 0.9588 1.1550 1.1135 1.1301 1.1567 1.0666 1.3187 1.4918 1.3076 1.3076 1.3062 1.3116 1.2864 1.2866 1.3537 1.3540 1.3864 1.4327 5.3629 5.3633 5.6046 5.6374 6.0498 5.8175 5.8153 6.1529 6.1892 6.1893 6.2619 6.2621 6.4901 6.4883</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">1.6361 3.7034 0.7131 2.7135 13.4350 1.8360 2.6512 0.1479 0.4594 0.7348 0.7079 0.0462 21.7027 1.5290 23.9205 1.7634 11.6144 17.8170 7.5340 30.6352 0.0003 16.7273 2.6270 48.0100 1.6492 13.2160 216.5607 13.4062 0.7360 8.5848 1.4246 8.1515 122.8073 12.2159 154.3803 0.2833 26.5249 130.6753 0.1804 6.5031 0.7222 0.0715 11.2214 18.7979 13.1918 6.0165 0.0323 5.1022 4.9993 0.0004 0.6370 2.4981 41.1293 0.0002 1.2826 7.7376 13.5944 0.0194 5.2806 27.0036 47.1860 2.4652 0.0198 19.7730 80.1803 0.0058 0.7497 12.5485 0.5559 0.0670 7.0144 12.5264 7.1411 37.9918 23.8626 2.6044 0.0330 0.8434</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">16 16 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        id="a2"
                        x3="-3.483889"
                        y3="-0.505256"
                        z3="-0.003275"/>
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                        id="a3"
                        x3="4.54796"
                        y3="-0.948395"
                        z3="-0.521759"/>
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                        id="a4"
                        x3="-4.54857"
                        y3="0.952491"
                        z3="-0.515015"/>
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                        id="a5"
                        x3="3.387571"
                        y3="1.615917"
                        z3="-1.172464"/>
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                        id="a6"
                        x3="3.927638"
                        y3="0.960546"
                        z3="1.495568"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-3.387027"
                        y3="-1.605978"
                        z3="-1.186714"/>
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                        id="a8"
                        x3="-3.925905"
                        y3="-0.972082"
                        z3="1.486775"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.65755"
                        y3="0.414134"
                        z3="0.047417"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.657289"
                        y3="-0.413224"
                        z3="0.044579"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.86149"
                        y3="-0.530146"
                        z3="0.047401"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.861378"
                        y3="0.530879"
                        z3="0.04932"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.979774"
                        y3="-0.748357"
                        z3="-0.219389"/>
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                        id="a14"
                        x3="-5.980017"
                        y3="0.749382"
                        z3="-0.212923"/>
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                        id="a15"
                        x3="0.689072"
                        y3="1.067842"
                        z3="0.939858"/>
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                        id="a16"
                        x3="0.698579"
                        y3="1.065936"
                        z3="-0.845424"/>
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                        id="a17"
                        x3="-0.68936"
                        y3="-1.072125"
                        z3="0.933176"/>
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                        id="a18"
                        x3="-0.697701"
                        y3="-1.059793"
                        z3="-0.852097"/>
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                        id="a19"
                        x3="1.977216"
                        y3="-1.131931"
                        z3="0.96197"/>
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                        id="a20"
                        x3="1.938906"
                        y3="-1.156268"
                        z3="-0.855419"/>
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                        id="a21"
                        x3="-1.93825"
                        y3="1.162359"
                        z3="-0.849809"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.977873"
                        y3="1.127171"
                        z3="0.967379"/>
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                        id="a23"
                        x3="6.121325"
                        y3="-0.402676"
                        z3="0.821513"/>
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                        id="a24"
                        x3="6.444642"
                        y3="-0.042634"
                        z3="-0.930229"/>
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                        id="a25"
                        x3="6.419795"
                        y3="-1.75254"
                        z3="-0.340305"/>
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                        id="a26"
                        x3="-6.445237"
                        y3="0.049244"
                        z3="-0.929031"/>
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                        id="a27"
                        x3="-6.420588"
                        y3="1.754323"
                        z3="-0.325238"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.120424"
                        y3="0.395181"
                        z3="0.825267"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.1905999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H14O6S2/c1-11-13(7,8)5-3-4-6-14(9,10)12-2/h3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)/CRV:7.1,8.1,9.1,10.1/rA:28SSOOO1O1O1O1CCCCCCHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;s9;s1s9;s2s10;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
