<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000277900</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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="-1.35891"
                        y3="-2.13179"
                        z3="0.16539"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.08785"
                        y3="-3.03893"
                        z3="-0.6978"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.10279"
                        y3="-2.49492"
                        z3="1.53196"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.3505"
                        y3="0.11166"
                        z3="-0.81554"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.17805"
                        y3="-2.04878"
                        z3="-0.68589"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.02634"
                        y3="-1.10862"
                        z3="-0.22155"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.00253"
                        y3="-0.5511"
                        z3="0.05834"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.07742"
                        y3="2.03403"
                        z3="-0.1162"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.00263"
                        y3="-0.26687"
                        z3="-0.8820"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.54138"
                        y3="0.46077"
                        z3="0.91042"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.53986"
                        y3="1.01513"
                        z3="-0.97007"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.07507"
                        y3="1.74641"
                        z3="0.82646"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.65933"
                        y3="3.40424"
                        z3="-0.19961"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.09343"
                        y3="0.04669"
                        z3="-0.17175"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.24283"
                        y3="-1.00408"
                        z3="-0.69577"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.01289"
                        y3="1.01432"
                        z3="0.80098"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.26421"
                        y3="1.72996"
                        z3="0.78369"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.03574"
                        y3="1.16089"
                        z3="-0.1946"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.3679"
                        y3="-1.05841"
                        z3="-1.54837"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.75761"
                        y3="0.2443"
                        z3="1.64622"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.3186"
                        y3="1.22822"
                        z3="-1.70023"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.71237"
                        y3="2.52744"
                        z3="1.49253"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.45859"
                        y3="-2.75403"
                        z3="-1.38324"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.94046"
                        y3="4.18606"
                        z3="0.08442"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.01692"
                        y3="3.6514"
                        z3="-1.20921"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.52249"
                        y3="3.50174"
                        z3="0.47863"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.70731"
                        y3="-1.63769"
                        z3="-1.46587"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.18749"
                        y3="1.20774"
                        z3="1.45822"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.51518"
                        y3="2.54852"
                        z3="1.43009"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.01247"
                        y3="1.31451"
                        z3="-0.59425"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
               </bondArray>
               <formula concise="C12H12N2O3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.20499999999987</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/C12H12N2O3S/c1-10-4-6-12(7-5-10)18(15,16)14-13-9-11-3-2-8-17-11/h2-9,14H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,16,11,12,9,10,18,15,8,14,7,6,5,2,3,4,1/E:(4,5)(6,7)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:30SO1O1ONN2C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;s1;s5;s1;;s7;s7;s8s9;s8s10;s8;s4;s6s14;s14;s16;s4s17;s9;s10;s11;s12;s5;s13;s13;s13;s15;s16;s17;s18;/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-19082.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=000277900.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000277900</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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 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="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 1 1 4 4 5 5 6 7 7 8 8 8 9 9 10 10 11 12 13 13 13 14 14 15 16 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">2 3 5 7 14 18 6 23 15 9 10 11 12 13 11 19 12 20 21 22 24 25 26 15 16 27 17 28 18 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.4489 1.437 1.7589 1.7101 1.4138 1.3986 1.3487 1.0307 1.3098 1.4019 1.4009 1.4075 1.4057 1.491 1.3928 1.0973 1.3945 1.0966 1.0886 1.0887 1.0994 1.0992 1.1021 1.4499 1.3744 1.1001 1.4416 1.0727 1.3697 1.0728 1.0664</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">2 2 2 3 3 5 14 1 1 6 5 1 1 9 11 11 12 7 7 11 7 7 12 8 8 9 8 8 10 8 8 8 24 24 25 4 4 15 6 6 14 14 14 17 16 16 18 4 4 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 1 1 1 1 1 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">3 5 7 5 7 7 18 6 23 23 15 9 10 10 12 13 13 11 19 19 12 20 20 9 21 21 10 22 22 24 25 26 25 26 26 15 16 16 14 27 27 17 28 28 18 29 29 17 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">119.8681 100.4178 110.614 108.448 111.1123 104.7713 105.5415 114.573 122.207 122.5953 121.0052 119.8626 120.3763 119.7602 119.5364 120.2049 120.2541 120.2795 119.9062 119.8136 120.2181 120.0529 119.729 120.0807 120.0164 119.903 120.1247 120.0696 119.8057 112.574 112.6424 110.6429 106.865 106.8712 106.892 112.9756 110.0007 137.0234 118.1539 126.8407 115.0054 106.8659 127.2782 125.8548 106.9328 125.0722 127.9948 110.659 112.9808 136.3601</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="66">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">2 2 3 3 7 7 2 2 3 3 5 5 18 18 14 14 1 23 5 5 1 1 10 10 1 1 9 9 12 12 13 13 11 11 13 13 11 11 11 12 12 12 7 7 19 19 7 7 20 20 4 4 16 16 4 4 15 15 14 14 28 28 16 16 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">5 5 5 5 5 5 7 7 7 7 7 7 14 14 18 18 6 6 15 15 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="66">6 23 6 23 6 23 9 10 9 10 9 10 15 16 17 30 15 15 14 27 11 19 11 19 12 20 12 20 9 21 9 21 10 22 10 22 24 25 26 24 25 26 8 21 8 21 8 22 8 22 6 27 6 27 17 28 17 28 18 29 18 29 4 30 4 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="66">170.7246 -18.1223 -62.7546 108.3984 55.9729 -132.874 -6.2422 173.4013 -141.9341 37.7094 101.1543 -79.2023 -179.8418 0.0033 -0.0176 179.9329 174.823 3.7084 178.7313 -1.287 179.5322 -0.1564 -0.1135 -179.8021 -179.5599 0.4953 0.0839 -179.8608 -0.2175 179.757 -179.4403 0.5342 0.1883 -179.8792 179.4106 -0.6569 -150.3048 -29.385 90.1912 30.4781 151.3979 -89.0259 0.181 -179.7935 179.8699 -0.1046 -0.1224 179.9449 179.8225 -0.1102 -176.3682 3.648 3.8453 -176.1386 0.0111 -179.6305 179.802 0.1603 -0.0216 -179.8753 179.6265 -0.2271 0.0245 -179.9095 179.8725 -0.0615</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">157</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</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">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 9316 NPrTT= 47384 LenC2= 8098 LenP2D= 25824.</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= 212 RedAO= T EigKep= 7.28D-04 NBF= 212</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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 14 out of a maximum of 157</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="84">0.00387 0.00622 0.00840 0.01407 0.01497 0.01560 0.01803 0.01887 0.01909 0.01957 0.02035 0.02074 0.02084 0.02108 0.02116 0.02131 0.02136 0.02143 0.02322 0.02490 0.03335 0.04447 0.05175 0.07134 0.07314 0.07401 0.10685 0.11317 0.12607 0.13102 0.15547 0.15965 0.15995 0.16000 0.16000 0.16000 0.16001 0.16005 0.16015 0.16095 0.16269 0.18047 0.21040 0.22005 0.22205 0.22275 0.22893 0.23640 0.24442 0.24898 0.24991 0.25082 0.25375 0.25939 0.27702 0.33427 0.33570 0.33679 0.33758 0.33852 0.33986 0.34060 0.34971 0.35004 0.36888 0.37084 0.37620 0.37897 0.38421 0.41230 0.41499 0.41831 0.42887 0.43708 0.44951 0.45756 0.46179 0.47137 0.47860 0.50659 0.51728 0.57316 0.63262 0.97938</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.50387966D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00230663 0.00000233 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000147 0.00000005 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="147">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 D58 D59 D60 D61 D62 D63 D64 D65 D66</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="147">3.07570 3.07281 3.69446 3.53929 2.68212 2.65072 2.57913 1.97986 2.50248 2.65232 2.65129 2.68522 2.68367 2.86739 2.66737 2.06833 2.66855 2.06790 2.07103 2.07108 2.08554 2.08564 2.09240 2.72550 2.63888 2.08924 2.72245 2.05465 2.62412 2.05624 2.05271 2.13334 1.76475 1.92377 1.94916 1.89396 1.76070 1.86000 1.96185 1.83668 2.08611 2.09749 2.06202 2.06050 2.16047 2.07302 2.10402 2.10590 2.05070 2.10615 2.12625 2.05045 2.10296 2.12971 2.11572 2.08671 2.08076 2.11601 2.08595 2.08123 1.94795 1.94760 1.93269 1.88771 1.87241 1.87207 2.01618 1.90398 2.36300 2.10373 2.14916 2.02985 1.87100 2.18319 2.22900 1.86946 2.21425 2.19947 1.92033 2.01916 2.34369 -2.95929 -0.66135 -0.66371 1.63424 1.34540 -2.63985 -0.40280 2.71861 -2.78142 0.33999 1.45176 -1.71001 -3.13243 0.00331 -0.00219 3.13751 2.64506 0.47971 3.07409 -0.03426 3.12412 -0.00405 0.00396 -3.12422 -3.12486 0.00487 -0.00468 3.12505 -0.00155 3.14015 -3.11948 0.02222 0.00080 3.14067 3.11870 -0.02461 -2.64683 -0.53242 1.55164 0.51888 2.63329 -1.56584 -0.00071 3.14078 3.12730 -0.01439 0.00217 -3.13772 -3.12737 0.01593 -3.12560 -0.01507 0.02386 3.13440 -0.00315 3.14048 3.13093 -0.00863 0.00176 -3.13863 3.14125 0.00086 0.00029 -3.13892 3.14070 0.00149</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="147">-0.00004 0.00005 0.00012 -0.00004 0.00000 0.00005 0.00004 0.00000 -0.00013 0.00004 0.00004 0.00003 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00000 0.00001 0.00002 0.00002 0.00000 0.00003 0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00005 -0.00007 0.00002 0.00002 -0.00001 0.00004 -0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00004 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 -0.00001 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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="147">0.00010 0.00021 0.00005 0.00031 0.00002 0.00004 -0.00011 0.00016 -0.00020 -0.00003 -0.00002 0.00001 0.00003 0.00001 0.00006 0.00000 0.00007 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 0.00012 -0.00004 0.00000 0.00008 0.00003 -0.00001 0.00003 0.00005 0.00005 0.00010 -0.00014 0.00000 -0.00004 0.00003 0.00006 0.00027 -0.00040 -0.00001 0.00041 -0.00010 0.00000 0.00010 0.00002 -0.00001 -0.00001 -0.00006 0.00002 0.00005 -0.00005 0.00009 -0.00005 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00002 0.00002 0.00012 -0.00007 -0.00004 -0.00005 0.00008 -0.00004 -0.00005 -0.00002 -0.00003 0.00005 0.00002 0.00003 -0.00005 0.00001 -0.00009 0.00008 -0.00005 -0.00003 0.00009 0.00030 0.00017 0.00043 0.00030 0.00041 0.00028 0.00078 0.00070 0.00087 0.00079 0.00086 0.00078 0.00001 0.00001 0.00017 0.00003 0.00116 0.00148 0.00045 0.00037 0.00000 0.00002 0.00009 0.00011 -0.00003 -0.00014 -0.00012 -0.00023 -0.00007 -0.00010 -0.00004 -0.00007 0.00004 0.00008 0.00001 0.00006 -0.00020 -0.00028 -0.00024 -0.00018 -0.00025 -0.00022 0.00000 0.00003 -0.00002 0.00001 0.00005 0.00000 0.00016 0.00012 0.00004 0.00011 0.00005 0.00011 -0.00017 -0.00007 -0.00018 -0.00008 0.00027 0.00011 0.00017 0.00000 -0.00027 -0.00010 -0.00011 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="147">-0.00015 0.00001 0.00113 -0.00004 -0.00004 0.00007 -0.00010 -0.00003 -0.00012 0.00006 0.00005 0.00003 0.00002 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00003 0.00000 0.00003 0.00002 -0.00001 0.00009 -0.00004 0.00003 0.00000 -0.00008 -0.00011 -0.00028 -0.00057 -0.00016 0.00006 0.00000 0.00009 -0.00009 -0.00006 0.00002 0.00004 0.00004 -0.00006 0.00002 0.00004 -0.00003 -0.00001 0.00003 -0.00002 -0.00002 0.00004 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00004 0.00000 -0.00001 -0.00006 0.00008 -0.00002 0.00003 0.00001 -0.00005 -0.00001 0.00009 -0.00008 -0.00004 -0.00005 0.00009 0.00008 -0.00005 -0.00002 0.00112 0.00025 0.00118 0.00032 0.00115 0.00029 0.00051 0.00052 0.00055 0.00057 0.00056 0.00057 -0.00015 -0.00025 0.00015 0.00008 -0.00009 0.00114 -0.00028 -0.00024 -0.00016 -0.00006 -0.00018 -0.00008 0.00010 0.00001 0.00012 0.00003 -0.00002 0.00000 0.00000 0.00002 -0.00004 0.00003 -0.00006 0.00000 -0.00063 -0.00059 -0.00062 -0.00060 -0.00056 -0.00060 0.00012 0.00010 0.00003 0.00001 -0.00001 -0.00007 0.00008 0.00002 0.00023 0.00020 0.00036 0.00033 0.00024 0.00019 0.00011 0.00007 -0.00015 -0.00005 -0.00009 0.00000 -0.00001 0.00008 -0.00010 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="147">-0.00004 0.00022 0.00118 0.00026 -0.00001 0.00011 -0.00021 0.00014 -0.00032 0.00004 0.00003 0.00004 0.00005 0.00004 0.00005 0.00000 0.00006 -0.00001 0.00002 0.00001 0.00004 0.00005 0.00003 0.00013 -0.00002 0.00001 0.00006 0.00006 -0.00001 0.00006 0.00007 0.00004 0.00018 -0.00018 0.00004 -0.00004 -0.00005 -0.00005 -0.00001 -0.00096 -0.00017 0.00047 -0.00011 0.00009 0.00001 -0.00004 0.00001 0.00003 -0.00003 -0.00004 0.00006 -0.00001 0.00006 -0.00005 0.00004 -0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00011 -0.00003 -0.00004 -0.00006 0.00002 0.00005 -0.00007 0.00001 -0.00001 0.00000 0.00000 0.00012 -0.00013 -0.00003 -0.00015 0.00017 0.00003 -0.00009 0.00006 0.00141 0.00042 0.00162 0.00062 0.00156 0.00057 0.00129 0.00123 0.00142 0.00136 0.00142 0.00135 -0.00013 -0.00023 0.00032 0.00011 0.00107 0.00263 0.00017 0.00013 -0.00016 -0.00004 -0.00009 0.00003 0.00007 -0.00013 0.00000 -0.00020 -0.00009 -0.00010 -0.00004 -0.00005 0.00000 0.00011 -0.00005 0.00006 -0.00083 -0.00086 -0.00087 -0.00078 -0.00081 -0.00081 0.00013 0.00014 0.00001 0.00002 0.00004 -0.00007 0.00025 0.00014 0.00027 0.00031 0.00041 0.00044 0.00007 0.00012 -0.00006 -0.00001 0.00013 0.00006 0.00007 0.00001 -0.00028 -0.00001 -0.00021 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="147">3.07566 3.07303 3.69564 3.53955 2.68211 2.65082 2.57892 1.98000 2.50216 2.65236 2.65132 2.68526 2.68372 2.86743 2.66741 2.06833 2.66862 2.06789 2.07105 2.07109 2.08559 2.08569 2.09243 2.72563 2.63885 2.08925 2.72251 2.05471 2.62411 2.05630 2.05278 2.13338 1.76493 1.92359 1.94919 1.89392 1.76066 1.85995 1.96184 1.83572 2.08594 2.09796 2.06191 2.06059 2.16049 2.07298 2.10403 2.10594 2.05067 2.10611 2.12632 2.05044 2.10302 2.12966 2.11576 2.08668 2.08075 2.11602 2.08594 2.08122 1.94796 1.94760 1.93280 1.88768 1.87237 1.87201 2.01620 1.90402 2.36294 2.10374 2.14915 2.02985 1.87100 2.18331 2.22887 1.86944 2.21410 2.19964 1.92036 2.01907 2.34375 -2.95788 -0.66093 -0.66209 1.63486 1.34696 -2.63928 -0.40151 2.71984 -2.78000 0.34134 1.45319 -1.70866 -3.13257 0.00307 -0.00187 3.13761 2.64613 0.48234 3.07425 -0.03413 3.12397 -0.00409 0.00387 -3.12419 -3.12478 0.00474 -0.00467 3.12485 -0.00164 3.14005 -3.11951 0.02217 0.00080 3.14079 3.11865 -0.02455 -2.64766 -0.53329 1.55077 0.51810 2.63247 -1.56665 -0.00058 3.14092 3.12731 -0.01437 0.00221 -3.13779 -3.12712 0.01607 -3.12533 -0.01476 0.02427 3.13484 -0.00308 3.14060 3.13087 -0.00864 0.00189 -3.13857 3.14133 0.00086 0.00001 -3.13893 3.14049 0.00155</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">0.000128 0.000021 0.007703 0.002307</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">-2.747462e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 1 1 4 4 5 5 6 7 7 8 8 8 9 9 10 10 11 12 13 13 13 14 14 15 16 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">2 3 5 7 14 18 6 23 15 9 10 11 12 13 11 19 12 20 21 22 24 25 26 15 16 27 17 28 18 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.6276 1.6261 1.955 1.8729 1.4193 1.4027 1.3648 1.0477 1.3243 1.4035 1.403 1.421 1.4201 1.5174 1.4115 1.0945 1.4121 1.0943 1.0959 1.096 1.1036 1.1037 1.1073 1.4423 1.3964 1.1056 1.4407 1.0873 1.3886 1.0881 1.0862</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">2 2 2 3 3 5 14 1 1 6 5 1 1 9 11 11 12 7 7 11 7 7 12 8 8 9 8 8 10 8 8 8 24 24 25 4 4 15 6 6 14 14 14 17 16 16 18 4 4 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 1 1 1 1 1 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">3 5 7 5 7 7 18 6 23 23 15 9 10 10 12 13 13 11 19 19 12 20 20 9 21 21 10 22 22 24 25 26 25 26 26 15 16 16 14 27 27 17 28 28 18 29 29 17 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">122.2314 101.1126 110.2238 111.6784 108.516 100.8808 106.5703 112.4057 105.234 119.5252 120.1772 118.1451 118.0581 123.7859 118.7751 120.5514 120.6594 117.4963 120.6737 121.8253 117.4822 120.4909 122.0233 121.2217 119.5596 119.2186 121.2382 119.5162 119.2455 111.6093 111.589 110.7348 108.1577 107.2811 107.2616 115.5188 109.0898 135.3902 120.5348 123.1378 116.3019 107.2002 125.0875 127.7122 107.1124 126.8671 126.0205 110.027 115.6892 134.2836</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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="65">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">2 2 3 3 7 7 2 2 3 3 5 5 18 18 14 14 1 23 5 5 1 1 10 10 1 1 9 9 12 12 13 13 11 11 13 13 11 11 11 12 12 12 7 7 19 19 7 7 20 20 4 4 16 16 4 4 15 15 14 14 28 28 16 16 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">5 5 5 5 5 5 7 7 7 7 7 7 14 14 18 18 6 6 15 15 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">6 23 6 23 6 23 9 10 9 10 9 10 15 16 17 30 15 15 14 27 11 19 11 19 12 20 12 20 9 21 9 21 10 22 10 22 24 25 26 24 25 26 8 21 8 21 8 22 8 22 6 27 6 27 17 28 17 28 18 29 18 29 4 30 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">-169.5549 -37.8926 -38.0275 93.6348 77.0856 -151.2521 -23.0787 155.7649 -159.3639 19.4798 83.18 -97.9764 -179.4753 0.1896 -0.1256 179.7658 151.5506 27.4854 176.1321 -1.9628 178.9991 -0.2322 0.227 -179.0043 -179.0412 0.2792 -0.268 179.0524 -0.0888 179.9171 -178.7328 1.2732 0.0457 179.9474 178.6882 -1.4101 -151.6519 -30.5055 88.9024 29.7298 150.8762 -89.7159 -0.0407 179.9534 179.1812 -0.8247 0.1241 -179.7779 -179.1853 0.9128 -179.0838 -0.8632 1.3672 179.5878 -0.1802 179.9364 179.3891 -0.4943 0.1011 -179.8302 179.9805 0.0492 0.0166 -179.8466 179.9487</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.358906"
                                 y3="-2.131789"
                                 z3="0.165389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.087849"
                                 y3="-3.038932"
                                 z3="-0.6978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.102789"
                                 y3="-2.494917"
                                 z3="1.531958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.350496"
                                 y3="0.111661"
                                 z3="-0.815543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.178053"
                                 y3="-2.04878"
                                 z3="-0.685892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.026339"
                                 y3="-1.108617"
                                 z3="-0.221554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.002533"
                                 y3="-0.551103"
                                 z3="0.058338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.077422"
                                 y3="2.034025"
                                 z3="-0.116198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.002632"
                                 y3="-0.266865"
                                 z3="-0.881995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.541382"
                                 y3="0.460767"
                                 z3="0.910416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.539861"
                                 y3="1.015132"
                                 z3="-0.970068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.075067"
                                 y3="1.746408"
                                 z3="0.826458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.659327"
                                 y3="3.404245"
                                 z3="-0.199608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.093432"
                                 y3="0.046691"
                                 z3="-0.171747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.24283"
                                 y3="-1.00408"
                                 z3="-0.69577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.012886"
                                 y3="1.014316"
                                 z3="0.800982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.26421"
                                 y3="1.729955"
                                 z3="0.783688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.035737"
                                 y3="1.160893"
                                 z3="-0.194604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.367903"
                                 y3="-1.058412"
                                 z3="-1.548374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.757605"
                                 y3="0.2443"
                                 z3="1.646218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.318595"
                                 y3="1.228224"
                                 z3="-1.700228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.712373"
                                 y3="2.527435"
                                 z3="1.492532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.458585"
                                 y3="-2.754031"
                                 z3="-1.383239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.940455"
                                 y3="4.18606"
                                 z3="0.084422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.016923"
                                 y3="3.651395"
                                 z3="-1.209214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.522486"
                                 y3="3.501739"
                                 z3="0.478632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.707306"
                                 y3="-1.637686"
                                 z3="-1.465865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.187493"
                                 y3="1.207744"
                                 z3="1.458223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.515175"
                                 y3="2.548516"
                                 z3="1.43009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.012467"
                                 y3="1.314506"
                                 z3="-0.594245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                        </bondArray>
                        <formula concise="C12H12N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.20499999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H12N2O3S/c1-10-4-6-12(7-5-10)18(15,16)14-13-9-11-3-2-8-17-11/h2-9,14H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,16,11,12,9,10,18,15,8,14,7,6,5,2,3,4,1/E:(4,5)(6,7)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:30SO1O1ONN2C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;s1;s5;s1;;s7;s7;s8s9;s8s10;s8;s4;s6s14;s14;s16;s4s17;s9;s10;s11;s12;s5;s13;s13;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.146359"
                                 y3="-0.332792"
                                 z3="0.090227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.548764"
                                 y3="2.079513"
                                 z3="-0.09131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.024709"
                                 y3="-0.158255"
                                 z3="-0.990507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.934484"
                                 y3="0.631546"
                                 z3="1.08701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.72561"
                                 y3="1.064372"
                                 z3="-1.069747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.648431"
                                 y3="1.845352"
                                 z3="0.981704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.331401"
                                 y3="3.376723"
                                 z3="-0.1756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.503569"
                                 y3="-0.071547"
                                 z3="-0.259347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.498867"
                                 y3="-0.961692"
                                 z3="-0.786944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.515096"
                                 y3="0.985124"
                                 z3="0.653527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.874794"
                                 y3="1.451842"
                                 z3="0.747807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.636305"
                                 y3="0.667556"
                                 z3="-0.108511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.163204"
                                 y3="-0.951997"
                                 z3="-1.731282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.247571"
                                 y3="0.432362"
                                 z3="1.915221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.41828"
                                 y3="1.230933"
                                 z3="-1.902548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.502107"
                                 y3="2.620364"
                                 z3="1.742682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.540145"
                                 y3="-2.582508"
                                 z3="-1.345974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.780131"
                                 y3="4.214646"
                                 z3="0.284801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.557722"
                                 y3="3.647235"
                                 z3="-1.221398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.297945"
                                 y3="3.286737"
                                 z3="0.357036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.844549"
                                 y3="-1.707263"
                                 z3="-1.526492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.643834"
                                 y3="1.363565"
                                 z3="1.182536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.244564"
                                 y3="2.263924"
                                 z3="1.370533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.689213"
                                 y3="0.636668"
                                 z3="-0.373774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                        </bondArray>
                        <formula concise="C12H12N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.20499999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H12N2O3S/c1-10-4-6-12(7-5-10)18(15,16)14-13-9-11-3-2-8-17-11/h2-9,14H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,16,11,12,9,10,18,15,8,14,7,6,5,2,3,4,1/E:(4,5)(6,7)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:30SO1O1ONN2C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;s1;s5;s1;;s7;s7;s8s9;s8s10;s8;s4;s6s14;s14;s16;s4s17;s9;s10;s11;s12;s5;s13;s13;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 1.627590 0.000000 1.626061 2.848887 0.000000 6.353315 7.420574 6.377557 0.000000 1.955025 2.774481 2.968974 4.748848 0.000000 2.778295 3.985532 3.214467 3.646515 1.364818 0.000000 1.872910 2.874784 2.843617 7.017248 2.951657 3.455369 0.000000 4.669002 5.445575 5.404906 8.720150 5.407029 5.614456 2.796231 0.000000 2.820940 3.159372 4.097731 7.850213 3.617533 4.351318 1.403548 2.467954 0.000000 2.819249 4.110458 3.099772 7.058392 3.781459 3.803774 1.403002 2.467984 2.475571 0.000000 4.131063 4.549300 5.223721 8.657425 4.829780 5.353871 2.406583 1.420959 1.411510 2.836736 0.000000 4.130331 5.246955 4.494186 7.955264 4.952294 4.924684 2.406474 1.420137 2.836484 1.412138 2.445136 0.000000 6.186003 6.911083 6.869618 9.871862 6.857195 6.988615 4.313418 1.517360 3.855851 3.856863 2.552146 2.552810 0.000000 5.118054 6.328534 5.136293 1.419319 3.658472 2.403025 5.666757 7.375005 6.569667 5.646188 7.362615 6.562150 8.560627 0.000000 3.990016 5.024042 4.288329 2.420407 2.330971 1.324257 4.768969 6.804901 5.585413 5.069982 6.552025 6.123911 8.114687 1.442270 0.000000 5.599289 7.011363 5.395451 2.293667 4.475483 3.113416 5.840059 7.186835 6.839533 5.478216 7.443372 6.231915 8.244678 1.396433 2.626361 0.000000 7.011116 8.389420 6.742307 2.286910 5.802503 4.458981 7.274196 8.488488 8.247200 6.866893 8.798897 7.537140 9.450497 2.283710 3.718284 1.440657 0.000000 7.357973 8.566232 7.213646 1.402698 5.899149 4.665214 7.849207 9.292976 8.744887 7.664686 9.419495 8.438757 10.329533 2.262208 3.599755 2.276198 1.388626 0.000000 2.932641 2.712919 4.422140 8.072648 3.587403 4.590815 2.176071 3.468172 1.094511 3.458342 2.195376 3.930705 4.745804 6.883869 5.740289 7.351153 8.748356 9.093277 0.000000 2.926593 4.413167 2.631816 6.664107 3.869718 3.635043 2.173450 3.469116 3.456921 1.094284 3.930668 2.197819 4.748769 5.249380 4.825026 4.957864 6.315501 7.179035 4.345467 0.000000 4.989635 5.144969 6.198760 9.432893 5.579092 6.201761 3.402648 2.180993 2.168803 3.932679 1.095944 3.439300 2.755778 8.194648 7.341601 8.338609 9.666148 10.228912 2.523834 5.026577 0.000000 4.988843 6.214903 5.082181 8.259759 5.766377 5.532786 3.402689 2.179801 3.932449 2.169677 3.439160 1.095966 2.756483 6.879146 6.651306 6.329850 7.534846 8.571705 5.026652 2.528040 4.346255 0.000000 2.448715 2.737958 3.393123 4.897805 1.047697 2.090392 3.786978 6.326753 4.325684 4.730047 5.618960 5.932204 7.785511 4.033307 2.603104 5.057306 6.280850 6.169690 4.064704 4.787563 6.279976 6.772368 0.000000 6.680843 7.596652 7.204866 9.758732 7.231941 7.156604 4.835935 2.180317 4.617287 4.109569 3.429577 2.716611 1.103623 8.468756 8.207857 7.986620 9.096988 10.070045 5.580268 4.835060 3.754234 2.510079 8.217391 0.000000 6.679986 7.260207 7.555697 10.178433 7.166683 7.373007 4.834837 2.180103 4.109160 4.615680 2.717828 3.427219 1.103672 8.929687 8.439574 8.704744 9.882808 10.678726 4.832970 5.579507 2.514343 3.750438 8.050682 1.787523 0.000000 6.640761 7.258935 7.232162 10.785204 7.556825 7.766540 4.806732 2.172104 4.341825 4.346926 3.073573 3.080215 1.107251 9.440585 8.952548 9.113452 10.344282 11.253206 5.185081 5.194317 3.178971 3.190732 8.451720 1.780447 1.780265 0.000000 4.442311 5.165322 4.884895 2.560111 2.627248 2.139309 5.423294 7.567951 6.093841 5.927865 7.145458 7.006066 8.897533 2.171528 1.105579 3.528607 4.390248 3.929929 6.058503 5.759239 7.843667 7.615943 2.471623 9.068416 9.140971 9.735909 0.000000 5.190999 6.714966 4.906727 3.339977 4.390805 3.068300 5.197761 6.362667 6.258629 4.637453 6.762552 5.317943 7.385881 2.208555 3.050687 1.087274 2.274636 3.332584 6.897380 4.067800 7.707710 5.326726 5.137155 7.085330 7.928206 8.212909 4.099891 0.000000 7.812820 9.260404 7.440711 3.335496 6.739485 5.379255 7.937749 8.915920 8.934335 7.367753 9.373256 7.913645 9.763604 3.337963 4.753752 2.267264 1.088115 2.211203 9.521238 6.767505 10.254301 7.763792 7.280032 9.296733 10.233107 10.640386 5.470206 2.758584 0.000000 8.354179 9.498510 8.213228 2.113881 6.831090 5.653311 8.900701 10.343006 9.765887 8.746546 10.446811 9.512615 11.357866 3.265423 4.503828 3.354369 2.283543 1.086248 10.071584 8.262795 11.227943 9.638195 7.008516 11.083447 11.673711 12.298329 4.648033 4.394949 2.788831 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5407382 0.1829877 0.1509509</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= 204 204 205 205 205 MxSgAt= 30 MxSgA2= 30.</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 9316 NPrTT= 47384 LenC2= 7888 LenP2D= 24844.</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= 212 RedAO= T EigKep= 8.55D-04 NBF= 212</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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= 201 201 201 201 201 MxSgAt= 30 MxSgA2= 30.</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">-1195.72574574819</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.51219240721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.213553340981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.10013431087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.587941903663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.07851929694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.021615013933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.20382821611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125308919171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.31002527511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.106197058994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.31163255315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001607278047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.31327317089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001640617739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.31342045617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000147285278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.31342689952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006443351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.31341259177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000014307756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.31341201971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000572058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.31341295404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000934329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.31341300753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.31341310295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000095427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.31341310871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.31341310907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.31341310906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.31341310904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000019</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">-1196.31341311</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.193432775225e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.606498256485e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.817680986261e+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=259882009.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      155986 IEndB=      155986 NGot=   939524096 MDV=   684473780</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   684473780 LenY=   684428395</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=  22578 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">4.86975845e-02 2.25303249e+00 -6.73230396e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.050242696 0.078185241 -0.066537512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.097166012 -0.113545092 -0.107196809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035246383 -0.043834332 0.188479233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001685285 0.001256955 0.002731989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030449362 0.007503474 -0.015122661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002858466 0.003184431 0.002235368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022036908 0.062759004 -0.004401201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001716808 0.005441702 -0.002275577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004212453 -0.017014050 -0.012048203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013495499 -0.004759006 0.013863703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000365798 0.001989391 0.000984644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000211186 -0.000101404 0.000466398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005208545 0.013153148 -0.000970381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003167617 -0.019092606 -0.015591475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005861881 0.010444555 0.006886176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005550992 0.008849399 0.004850896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008791374 -0.000517487 0.004355420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005465948 -0.004769612 -0.007780289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001523614 -0.000654156 0.001337428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001094100 -0.001458537 -0.001078608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002975488 0.000993678 -0.002904291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001424402 0.003233690 0.002251307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009066757 -0.003149908 0.000643154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002625104 0.001244197 0.001988432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001572380 -0.000887196 -0.003120753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003077009 0.000841147 0.002201934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003276330 -0.003624698 -0.002458429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009085656 -0.000121534 0.005170092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005069736 0.008512762 0.005430510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014473252 0.005936843 -0.002390494</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.188479233</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.032353617</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">1</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">-1196.38900642212</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.38904563964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039217517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.38903589712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009742521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.38904606547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010168354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.38904639895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000333481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.38904645544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.38904647105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.38904647217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.38904647218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.38904647224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</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">-1196.38904647</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.191606543525e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.479241122206e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.755672705545e+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=259882009.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      155986 IEndB=      155986 NGot=   939524096 MDV=   684473780</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   684473780 LenY=   684428395</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=  22578 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"/>
                  </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="212">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212</array>
                     <array dataType="xsd:string" dictRef="x:label" size="212">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 O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="212">-88.297753 -18.840068 -18.773376 -18.771363 -14.069131 -14.054313 -9.974208 -9.966583 -9.963526 -9.960250 -9.943977 -9.938673 -9.938048 -9.930236 -9.929952 -9.922030 -9.919307 -9.910145 -7.889412 -5.909387 -5.907440 -5.906465 -1.027698 -0.980945 -0.938881 -0.886007 -0.811594 -0.770205 -0.740336 -0.736012 -0.704545 -0.694032 -0.664895 -0.615272 -0.592550 -0.578078 -0.555403 -0.541693 -0.521147 -0.497305 -0.491514 -0.466598 -0.453629 -0.445221 -0.430491 -0.415791 -0.409389 -0.406913 -0.403135 -0.397820 -0.392381 -0.377606 -0.368103 -0.363326 -0.359331 -0.342202 -0.338630 -0.332141 -0.325734 -0.278439 -0.263721 -0.257436 -0.256381 -0.253756 -0.247176 -0.247055 -0.241703 -0.237325 -0.191704 -0.113517 -0.081610 -0.077409 -0.063252 -0.028928 -0.016554 0.002158 0.013415 0.038847 0.062361 0.067907 0.072787 0.080484 0.088467 0.097865 0.109397 0.120683 0.126902 0.129275 0.136549 0.141406 0.145617 0.147676 0.163723 0.166024 0.175833 0.185714 0.200781 0.213891 0.215957 0.231447 0.248653 0.253575 0.258337 0.263991 0.268554 0.279485 0.294496 0.298773 0.313072 0.315560 0.322368 0.330653 0.332676 0.341117 0.343201 0.347790 0.350601 0.354404 0.366684 0.367936 0.374380 0.378343 0.389957 0.391625 0.399687 0.403512 0.412550 0.415005 0.420601 0.424981 0.436857 0.460545 0.464706 0.477853 0.492944 0.502536 0.508320 0.553410 0.560096 0.577768 0.588221 0.600412 0.603142 0.608826 0.609297 0.617178 0.640201 0.653941 0.677829 0.695901 0.704059 0.710963 0.723885 0.743908 0.768819 0.780947 0.792723 0.806511 0.819276 0.825324 0.835868 0.867137 0.876119 0.894147 0.903105 0.931513 0.937470 0.966472 0.980610 0.990004 1.008329 1.020114 1.027977 1.056629 1.069886 1.072905 1.104815 1.154749 1.167637 1.188612 1.208907 1.221729 1.252942 1.337937 1.350087 1.410631 1.420334 1.448499 1.545542 1.713644 5.067743 5.074991 5.130015 7.386617 22.268612 22.292509 22.421816 22.507234 22.549153 22.551303 22.592001 22.619240 22.633513 22.678842 22.700000 22.756523 31.363071 31.485151 41.426306 41.436675 41.495998 191.626677</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="212">121.097968 29.115960 29.118710 29.118884 22.047914 22.047187 15.956041 15.956791 15.953198 15.954781 15.956792 15.954556 15.954610 15.954966 15.955031 15.955824 15.955272 15.955953 18.406364 17.468326 17.474896 17.476332 2.489286 2.493268 2.187326 2.857065 1.539196 1.974971 1.797934 1.680333 1.624557 1.949801 1.891883 2.120672 1.743348 1.465789 1.633875 1.583579 1.670867 1.389000 1.484393 1.477798 1.803822 1.378914 1.599657 1.717675 1.551993 1.513282 1.183129 2.451977 0.934335 1.376093 1.414808 1.510564 1.222648 1.124982 1.524973 2.251235 1.350707 2.041913 1.663293 1.472680 2.025346 1.336211 2.095413 1.664571 1.926440 2.090095 1.685220 2.759075 1.921471 2.428170 1.400003 2.518254 1.710335 2.752228 2.937167 1.644572 1.749302 1.945375 1.726323 1.107964 1.676880 1.247792 1.189000 1.118061 1.307408 1.212596 1.319630 1.262632 1.743182 1.393462 1.229993 1.225523 1.904777 0.872818 1.367096 1.497531 1.407149 1.403001 1.131203 1.324029 1.348219 1.391120 1.337490 1.555620 1.354152 1.617900 1.598169 1.920236 2.026299 1.396510 1.362541 1.936105 1.720350 1.566437 1.633694 1.938402 1.711976 1.559633 1.705031 1.822578 2.386312 2.210346 1.912845 1.915935 1.632792 1.793496 1.740286 2.273875 2.445435 2.262674 1.919452 2.518244 2.297996 2.269762 2.109049 2.486078 2.472562 2.230496 2.591053 2.437487 3.243280 2.419586 2.607501 2.509258 2.172986 2.546466 2.353001 2.446893 2.504120 2.561183 2.596970 2.334242 2.468504 2.567556 2.678076 2.652446 2.577319 2.664509 2.683501 2.784087 3.100368 2.802129 2.818849 2.912086 2.861251 3.080155 3.004706 2.933050 2.934536 3.135122 2.992742 2.947827 2.687098 2.668298 2.746858 2.570546 2.787097 2.959108 2.899681 3.234365 2.541426 2.809527 2.828778 4.394740 4.023305 3.264045 4.621464 5.383390 13.855501 13.838884 13.881674 29.741133 57.408110 57.408042 57.402673 57.411599 57.406585 57.405633 57.402596 57.390274 57.383763 57.396049 57.385316 57.383412 80.095631 80.047219 105.855084 105.853608 105.844107 495.393908</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.191606543525D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3142.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-26T00:11:59.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">S O O O N N C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">1.166398 -0.577697 -0.500511 -0.246297 -0.656391 0.110225 -0.117508 0.484242 -0.248983 -0.162932 -0.373346 -0.389562 -0.815434 0.342629 -0.353246 -0.360627 -0.264397 -0.177158 0.283911 0.270319 0.250820 0.249521 0.340144 0.233536 0.232972 0.246212 0.235553 0.268978 0.261845 0.266782</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="64">-14.05431 -9.97421 -9.96658 -9.96353 -9.96025 -9.94398 -9.93867 -9.93805 -9.93024 -9.92995 -9.92203 -9.91931 -9.91014 -7.88941 -5.90939 -5.90744 -5.90646 -1.02770 -0.98094 -0.93888 -0.88601 -0.81159 -0.77020 -0.74034 -0.73601 -0.70454 -0.69403 -0.66489 -0.61527 -0.59255 -0.57808 -0.55540 -0.54169 -0.52115 -0.49731 -0.49151 -0.46660 -0.45363 -0.44522 -0.43049 -0.41579 -0.40939 -0.40691 -0.40313 -0.39782 -0.39238 -0.37761 -0.36810 -0.36333 -0.35933 -0.34220 -0.33863 -0.33214 -0.32573 -0.27844 -0.26372 -0.25744 -0.25638 -0.25376 -0.24718 -0.24705 -0.24170 -0.23732 -0.19170</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="212">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="212">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29  H  1S|2S|30  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="212">0.74108 1.22730 0.97865 1.00419 1.15241 0.58722 1.79715 1.79735 1.79562 0.20973 0.20883 0.20862 0.69400 0.70685 0.68940 0.48156 0.44147 0.31970 1.13288 0.85888 0.98125 1.01604 1.11335 1.03355 1.11062 0.44548 0.39563 0.44759 1.13289 0.85887 0.98337 1.01530 1.16770 1.24011 0.84483 0.47196 0.49867 0.29601 1.13240 0.85926 0.95899 0.89380 1.01537 1.18972 1.21085 0.19788 0.37492 0.41035 1.15975 0.83056 0.86237 0.87979 0.95082 0.98979 0.97153 0.22840 0.23123 0.37531 1.15980 0.83031 0.89377 0.73803 0.91903 0.98670 0.98367 -0.01835 0.20654 0.25680 1.17444 0.81391 0.75160 0.57973 0.85035 0.80108 0.92528 0.12839 -0.01754 0.02745 1.17447 0.81405 0.76347 0.38646 0.81361 0.88203 0.86247 0.04395 -0.09107 -0.10155 1.17439 0.81405 0.75676 0.53810 0.81547 0.91903 0.87761 0.09904 0.11369 0.12808 1.17440 0.81404 0.75710 0.54025 0.84133 0.88015 0.88938 0.19957 -0.02038 0.15961 1.17440 0.81406 0.75363 0.55060 0.84022 0.88232 0.88676 0.21977 0.05870 0.17942 1.17440 0.81406 0.75338 0.55126 0.82910 0.89947 0.88116 0.13760 0.16649 0.15649 1.17419 0.81433 0.72355 0.73323 0.91616 0.88285 0.93614 0.21075 0.16321 0.24404 1.17445 0.81407 0.77757 0.31507 0.74957 0.91310 0.87407 -0.09937 0.04419 0.09284 1.17432 0.81422 0.76193 0.50901 0.85413 0.88887 0.87196 0.01345 0.21872 0.23033 1.17435 0.81423 0.75411 0.51535 0.92523 0.85263 0.84965 0.13656 0.13836 0.18479 1.17438 0.81425 0.75682 0.48007 0.88494 0.88401 0.85687 -0.00302 0.20301 0.19526 1.17447 0.81418 0.77567 0.45877 0.90862 0.78825 0.83894 0.11548 0.12428 0.16040 0.50733 0.21061 0.50653 0.20815 0.51419 0.24154 0.51427 0.24190 0.48503 0.21771 0.50932 0.26020 0.50923 0.25991 0.50533 0.25027 0.50803 0.25870 0.50845 0.21762 0.50997 0.23369 0.50962 0.22753</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">S O O O N N C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">0.958871 -0.535278 -0.509689 -0.243540 -0.479551 0.043695 -0.034697 0.452118 -0.236215 -0.235428 -0.359889 -0.363415 -0.798463 0.344441 -0.336945 -0.345243 -0.246604 -0.159049 0.282054 0.285322 0.244262 0.243824 0.297265 0.230483 0.230869 0.244402 0.233271 0.273931 0.256342 0.262854</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">2.46193028e-01 2.21412377e+00 -5.46028792e-01</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">0.6258 5.6277 -1.3879</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.8300</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-89.8343 -114.0467 -113.2215</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-13.6293 3.9718 10.6053</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.8665 -8.3458 -7.5207 -13.6293 3.9718 10.6053</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">81.4500 79.2932 -2.9999 25.1967 92.0832 -8.1096 -1.2959 22.0029 -0.4938 16.3909</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5828.2447 -2137.1867 -572.0951 229.9558 87.9896 4.3688 -5.8163 -1.9684 -20.8654 -1399.8017 -1211.7896 -436.6124 11.0392 -12.5251 50.1181</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1196.3890465</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.066E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.05E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.7963578,-6.2049266,-5.5914312,-10.1330267,2.952937,7.8848033</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H12N2O3S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.246193 2.2141238 -0.5460288</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="-1.22844579"
                        y3="-1.95944758"
                        z3="0.22885551">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000141242 -0.000054182 -0.000033259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000017638 0.000035472 0.000011099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000002874 -0.000004836 0.000043074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000030221 -0.000047808 -0.000018737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000115400 0.000066546 -0.000088965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000154930 -0.000025386 -0.000032036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000064583 -0.000100452 0.000023315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000013175 0.000036518 -0.000003285</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000052832 0.000020202 -0.000029006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000007699 0.000050202 0.000005354</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000011586 -0.000029056 0.000009911</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000020954 -0.000024846 0.000002592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000005420 0.000008543 0.000005653</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000047539 0.000015344 0.000002389</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000152819 0.000034486 0.000037765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000021363 -0.000018465 -0.000024994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000028996 -0.000016350 -0.000000055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000007751 0.000043477 0.000016169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000010376 -0.000004090 -0.000001118</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003059 -0.000006475 -0.000000987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000007148 0.000004891 -0.000005981</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000122 0.000001787 0.000009558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000046225 -0.000020438 0.000019325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000003093 0.000003155 0.000019154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001852 0.000001451 -0.000006265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000012593 0.000000974 0.000003932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002668 -0.000002519 -0.000009228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000009130 0.000014349 0.000023420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000005224 0.000016416 0.000027161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000027584 0.000001087 -0.000005955</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.02931257"
                        y3="-3.1275377"
                        z3="-0.57315976"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.73605119"
                        y3="-2.14503215"
                        z3="1.7674202"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.82074388"
                        y3="-0.27938784"
                        z3="-0.74547232"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.27629903"
                        y3="-1.63802212"
                        z3="-0.97719195"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.23345018"
                        y3="-0.84417734"
                        z3="-0.41469823"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.14635906"
                        y3="-0.33279226"
                        z3="0.09022692"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.54876431"
                        y3="2.07951254"
                        z3="-0.09130958"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.02470922"
                        y3="-0.15825548"
                        z3="-0.99050694"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.93448442"
                        y3="0.63154583"
                        z3="1.08700993"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.72561014"
                        y3="1.06437237"
                        z3="-1.06974676"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.64843129"
                        y3="1.84535169"
                        z3="0.98170358"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.33140141"
                        y3="3.37672282"
                        z3="-0.17559962"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.50356902"
                        y3="-0.07154699"
                        z3="-0.25934657"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.498867"
                        y3="-0.96169195"
                        z3="-0.78694428"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.51509603"
                        y3="0.9851242"
                        z3="0.65352727"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.87479448"
                        y3="1.45184166"
                        z3="0.74780657"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.63630484"
                        y3="0.66755615"
                        z3="-0.10851107"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.16320372"
                        y3="-0.95199741"
                        z3="-1.73128206"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.24757058"
                        y3="0.43236154"
                        z3="1.91522087"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.41828029"
                        y3="1.23093338"
                        z3="-1.90254786"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.50210725"
                        y3="2.62036356"
                        z3="1.74268157"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.54014524"
                        y3="-2.58250824"
                        z3="-1.34597406"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.78013066"
                        y3="4.21464604"
                        z3="0.28480058"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.5577224"
                        y3="3.64723488"
                        z3="-1.22139815"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.29794476"
                        y3="3.2867368"
                        z3="0.35703646"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.84454919"
                        y3="-1.70726338"
                        z3="-1.52649224"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.6438337"
                        y3="1.36356542"
                        z3="1.18253569"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.24456444"
                        y3="2.26392378"
                        z3="1.37053264"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.68921304"
                        y3="0.63666778"
                        z3="-0.37377433"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.20499999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H12N2O3S/c1-10-4-6-12(7-5-10)18(15,16)14-13-9-11-3-2-8-17-11/h2-9,14H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,16,11,12,9,10,18,15,8,14,7,6,5,2,3,4,1/E:(4,5)(6,7)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:30SO1O1ONN2C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;s1;s5;s1;;s7;s7;s8s9;s8s10;s8;s4;s6s14;s14;s16;s4s17;s9;s10;s11;s12;s5;s13;s13;s13;s15;s16;s17;s18;/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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000277900</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H12N2O3S)]</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="-1.22845"
                        y3="-1.95945"
                        z3="0.22886"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.02931"
                        y3="-3.12754"
                        z3="-0.57316"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.73605"
                        y3="-2.14503"
                        z3="1.76742"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.82074"
                        y3="-0.27939"
                        z3="-0.74547"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.2763"
                        y3="-1.63802"
                        z3="-0.97719"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.23345"
                        y3="-0.84418"
                        z3="-0.4147"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.14636"
                        y3="-0.33279"
                        z3="0.09023"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.54876"
                        y3="2.07951"
                        z3="-0.09131"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.02471"
                        y3="-0.15826"
                        z3="-0.99051"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.93448"
                        y3="0.63155"
                        z3="1.08701"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.72561"
                        y3="1.06437"
                        z3="-1.06975"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.64843"
                        y3="1.84535"
                        z3="0.9817"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.3314"
                        y3="3.37672"
                        z3="-0.1756"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.50357"
                        y3="-0.07155"
                        z3="-0.25935"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.49887"
                        y3="-0.96169"
                        z3="-0.78694"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.5151"
                        y3="0.98512"
                        z3="0.65353"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.87479"
                        y3="1.45184"
                        z3="0.74781"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.63631"
                        y3="0.66756"
                        z3="-0.10851"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.1632"
                        y3="-0.9520"
                        z3="-1.73128"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.24757"
                        y3="0.43236"
                        z3="1.91522"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.41828"
                        y3="1.23093"
                        z3="-1.90255"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.50211"
                        y3="2.62036"
                        z3="1.74268"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.54015"
                        y3="-2.58251"
                        z3="-1.34597"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.78013"
                        y3="4.21465"
                        z3="0.2848"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.55772"
                        y3="3.64724"
                        z3="-1.2214"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.29795"
                        y3="3.28674"
                        z3="0.35704"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.84455"
                        y3="-1.70726"
                        z3="-1.52649"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.64383"
                        y3="1.36357"
                        z3="1.18254"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.24456"
                        y3="2.26392"
                        z3="1.37053"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.68921"
                        y3="0.63667"
                        z3="-0.37377"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
               </bondArray>
               <formula concise="C12H12N2O3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.20499999999987</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/C12H12N2O3S/c1-10-4-6-12(7-5-10)18(15,16)14-13-9-11-3-2-8-17-11/h2-9,14H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,16,11,12,9,10,18,15,8,14,7,6,5,2,3,4,1/E:(4,5)(6,7)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:30SO1O1ONN2C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;s1;s5;s1;;s7;s7;s8s9;s8s10;s8;s4;s6s14;s14;s16;s4s17;s9;s10;s11;s12;s5;s13;s13;s13;s15;s16;s17;s18;/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-27018.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=000277900-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000277900</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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 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">0.000183 0.000061 0.133546 0.031644</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.463235e-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">1335.5727879466</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">212</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">492</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">212</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">69</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">69</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-1.228446"
                                 y3="-1.959448"
                                 z3="0.228856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.029313"
                                 y3="-3.127538"
                                 z3="-0.57316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.736051"
                                 y3="-2.145032"
                                 z3="1.76742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.820744"
                                 y3="-0.279388"
                                 z3="-0.745472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.276299"
                                 y3="-1.638022"
                                 z3="-0.977192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.23345"
                                 y3="-0.844177"
                                 z3="-0.414698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.146359"
                                 y3="-0.332792"
                                 z3="0.090227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.548764"
                                 y3="2.079513"
                                 z3="-0.09131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.024709"
                                 y3="-0.158255"
                                 z3="-0.990507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.934484"
                                 y3="0.631546"
                                 z3="1.08701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.72561"
                                 y3="1.064372"
                                 z3="-1.069747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.648431"
                                 y3="1.845352"
                                 z3="0.981704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.331401"
                                 y3="3.376723"
                                 z3="-0.1756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.503569"
                                 y3="-0.071547"
                                 z3="-0.259347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.498867"
                                 y3="-0.961692"
                                 z3="-0.786944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.515096"
                                 y3="0.985124"
                                 z3="0.653527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.874794"
                                 y3="1.451842"
                                 z3="0.747807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.636305"
                                 y3="0.667556"
                                 z3="-0.108511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.163204"
                                 y3="-0.951997"
                                 z3="-1.731282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.247571"
                                 y3="0.432362"
                                 z3="1.915221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.41828"
                                 y3="1.230933"
                                 z3="-1.902548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.502107"
                                 y3="2.620364"
                                 z3="1.742682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.540145"
                                 y3="-2.582508"
                                 z3="-1.345974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.780131"
                                 y3="4.214646"
                                 z3="0.284801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.557722"
                                 y3="3.647235"
                                 z3="-1.221398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.297945"
                                 y3="3.286737"
                                 z3="0.357036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.844549"
                                 y3="-1.707263"
                                 z3="-1.526492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.643834"
                                 y3="1.363565"
                                 z3="1.182536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.244564"
                                 y3="2.263924"
                                 z3="1.370533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.689213"
                                 y3="0.636668"
                                 z3="-0.373774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                        </bondArray>
                        <formula concise="C12H12N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.20499999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H12N2O3S/c1-10-4-6-12(7-5-10)18(15,16)14-13-9-11-3-2-8-17-11/h2-9,14H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,16,11,12,9,10,18,15,8,14,7,6,5,2,3,4,1/E:(4,5)(6,7)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:30SO1O1ONN2C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;s1;s5;s1;;s7;s7;s8s9;s8s10;s8;s4;s6s14;s14;s16;s4s17;s9;s10;s11;s12;s5;s13;s13;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 1.627591 0.000000 1.626061 2.848887 0.000000 6.353315 7.420575 6.377556 0.000000 1.955025 2.774481 2.968974 4.748848 0.000000 2.778295 3.985533 3.214467 3.646516 1.364818 0.000000 1.872910 2.874785 2.843617 7.017248 2.951657 3.455369 0.000000 4.669003 5.445575 5.404906 8.720149 5.407029 5.614456 2.796232 0.000000 2.820940 3.159372 4.097731 7.850213 3.617533 4.351317 1.403548 2.467954 0.000000 2.819250 4.110459 3.099772 7.058392 3.781459 3.803773 1.403002 2.467984 2.475571 0.000000 4.131063 4.549300 5.223720 8.657425 4.829780 5.353870 2.406583 1.420959 1.411509 2.836736 0.000000 4.130332 5.246956 4.494186 7.955264 4.952294 4.924683 2.406474 1.420137 2.836484 1.412138 2.445137 0.000000 6.186003 6.911083 6.869618 9.871862 6.857195 6.988614 4.313418 1.517359 3.855851 3.856863 2.552146 2.552810 0.000000 5.118054 6.328534 5.136293 1.419319 3.658472 2.403025 5.666757 7.375005 6.569667 5.646188 7.362614 6.562150 8.560627 0.000000 3.990016 5.024043 4.288329 2.420407 2.330971 1.324257 4.768969 6.804901 5.585413 5.069981 6.552025 6.123911 8.114687 1.442270 0.000000 5.599289 7.011364 5.395450 2.293666 4.475483 3.113415 5.840058 7.186834 6.839533 5.478216 7.443371 6.231914 8.244678 1.396433 2.626361 0.000000 7.011116 8.389420 6.742306 2.286911 5.802503 4.458981 7.274195 8.488487 8.247199 6.866892 8.798897 7.537140 9.450496 2.283710 3.718284 1.440657 0.000000 7.357973 8.566232 7.213646 1.402698 5.899149 4.665214 7.849207 9.292976 8.744887 7.664686 9.419495 8.438757 10.329533 2.262209 3.599755 2.276198 1.388627 0.000000 2.932642 2.712920 4.422140 8.072648 3.587403 4.590815 2.176071 3.468172 1.094511 3.458342 2.195375 3.930705 4.745803 6.883869 5.740289 7.351152 8.748356 9.093278 0.000000 2.926593 4.413168 2.631816 6.664107 3.869719 3.635043 2.173450 3.469115 3.456921 1.094284 3.930668 2.197818 4.748768 5.249381 4.825026 4.957864 6.315501 7.179036 4.345467 0.000000 4.989635 5.144969 6.198759 9.432892 5.579091 6.201760 3.402648 2.180993 2.168802 3.932679 1.095943 3.439300 2.755778 8.194648 7.341601 8.338609 9.666147 10.228912 2.523833 5.026577 0.000000 4.988843 6.214904 5.082181 8.259759 5.766377 5.532786 3.402689 2.179802 3.932449 2.169677 3.439161 1.095966 2.756484 6.879146 6.651306 6.329850 7.534845 8.571705 5.026653 2.528039 4.346256 0.000000 2.448715 2.737958 3.393123 4.897805 1.047697 2.090393 3.786978 6.326753 4.325684 4.730047 5.618959 5.932204 7.785510 4.033307 2.603104 5.057305 6.280850 6.169690 4.064704 4.787563 6.279975 6.772368 0.000000 6.680843 7.596652 7.204865 9.758732 7.231941 7.156604 4.835934 2.180317 4.617287 4.109569 3.429577 2.716611 1.103623 8.468756 8.207858 7.986621 9.096988 10.070045 5.580268 4.835060 3.754234 2.510079 8.217391 0.000000 6.679986 7.260208 7.555697 10.178433 7.166682 7.373006 4.834837 2.180103 4.109160 4.615680 2.717828 3.427219 1.103672 8.929686 8.439574 8.704744 9.882807 10.678726 4.832970 5.579506 2.514344 3.750438 8.050681 1.787523 0.000000 6.640761 7.258935 7.232162 10.785205 7.556826 7.766540 4.806732 2.172105 4.341825 4.346927 3.073573 3.080215 1.107252 9.440585 8.952548 9.113453 10.344282 11.253207 5.185080 5.194317 3.178972 3.190733 8.451720 1.780447 1.780265 0.000000 4.442312 5.165322 4.884895 2.560111 2.627248 2.139309 5.423294 7.567950 6.093841 5.927864 7.145458 7.006065 8.897532 2.171527 1.105578 3.528607 4.390248 3.929928 6.058503 5.759239 7.843666 7.615943 2.471623 9.068416 9.140971 9.735909 0.000000 5.190999 6.714967 4.906726 3.339977 4.390805 3.068300 5.197761 6.362667 6.258629 4.637453 6.762552 5.317943 7.385881 2.208555 3.050686 1.087274 2.274635 3.332584 6.897380 4.067800 7.707710 5.326727 5.137155 7.085331 7.928206 8.212910 4.099891 0.000000 7.812820 9.260405 7.440710 3.335496 6.739485 5.379254 7.937749 8.915919 8.934335 7.367752 9.373255 7.913644 9.763604 3.337963 4.753752 2.267264 1.088115 2.211204 9.521238 6.767505 10.254301 7.763791 7.280032 9.296733 10.233106 10.640386 5.470206 2.758584 0.000000 8.354179 9.498510 8.213228 2.113881 6.831090 5.653311 8.900701 10.343005 9.765887 8.746546 10.446810 9.512614 11.357865 3.265423 4.503828 3.354368 2.283543 1.086248 10.071584 8.262795 11.227943 9.638195 7.008517 11.083448 11.673711 12.298329 4.648033 4.394948 2.788831 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H12N2O3S</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="-1.013482"
                                 y3="-1.915445"
                                 z3="0.404063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.716439"
                                 y3="-3.204186"
                                 z3="-0.298825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.502266"
                                 y3="-1.940807"
                                 z3="1.947465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.870742"
                                 y3="0.182095"
                                 z3="-0.753887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.455152"
                                 y3="-1.563512"
                                 z3="-0.83746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.34437"
                                 y3="-0.651999"
                                 z3="-0.346377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.064705"
                                 y3="-0.386211"
                                 z3="0.150753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.664583"
                                 y3="1.880041"
                                 z3="-0.200528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.958102"
                                 y3="-0.368784"
                                 z3="-0.931599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.930991"
                                 y3="0.666053"
                                 z3="1.069053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.759082"
                                 y3="0.781621"
                                 z3="-1.097003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.744318"
                                 y3="1.804608"
                                 z3="0.878458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.553267"
                                 y3="3.097365"
                                 z3="-0.375861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.542392"
                                 y3="0.316374"
                                 z3="-0.272307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.61396"
                                 y3="-0.692097"
                                 z3="-0.720798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.468463"
                                 y3="1.437277"
                                 z3="0.557232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.784651"
                                 y3="2.021306"
                                 z3="0.602524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.606302"
                                 y3="1.239664"
                                 z3="-0.198856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.032129"
                                 y3="-1.225798"
                                 z3="-1.608357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.227121"
                                 y3="0.588836"
                                 z3="1.903357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.465974"
                                 y3="0.825594"
                                 z3="-1.933342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.660856"
                                 y3="2.645214"
                                 z3="1.576711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.795879"
                                 y3="-2.508293"
                                 z3="-1.135726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.072526"
                                 y3="4.011085"
                                 z3="0.013995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.80484"
                                 y3="3.267056"
                                 z3="-1.436997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.507151"
                                 y3="2.968459"
                                 z3="0.171401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.018384"
                                 y3="-1.460891"
                                 z3="-1.404684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.570328"
                                 y3="1.781434"
                                 z3="1.064259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.087222"
                                 y3="2.906714"
                                 z3="1.157949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.657232"
                                 y3="1.276175"
                                 z3="-0.471158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                        </bondArray>
                        <formula concise="C12H12N2O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">252.20499999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H12N2O3S/c1-10-4-6-12(7-5-10)18(15,16)14-13-9-11-3-2-8-17-11/h2-9,14H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,16,11,12,9,10,18,15,8,14,7,6,5,2,3,4,1/E:(4,5)(6,7)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:30SO1O1ONN2C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;s1;s5;s1;;s7;s7;s8s9;s8s10;s8;s4;s6s14;s14;s16;s4s17;s9;s10;s11;s12;s5;s13;s13;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5407381 0.1829877 0.1509509</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= 9316 NPrTT= 47384 LenC2= 7888 LenP2D= 24844.</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= 212 RedAO= T EigKep= 8.55D-04 NBF= 212</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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= 201 201 201 201 201 MxSgAt= 30 MxSgA2= 30.</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">-1195.76774387479</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.89302704526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125283170476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.35784922192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.535177823340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.59373466036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.235885438432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.25852600250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.664791342146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1195.43627425057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.822251751930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.22178392688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.785509676305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.29550121511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073717288231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.38804280792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.092541592815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.38851668973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000473881811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.38903649248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000519802751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.38911417539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077682903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.38912661681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012441425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.38899780893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000128807879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.38899470412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003104810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.38899855202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003847895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.38899849833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000053689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.38899883306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000334735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.38899886411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.38899886593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.38899886651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.38899886660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1196.38899886661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-1196.38899887</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.191606816063e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.479241471309e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.755672868433e+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=259882357.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      156334 IEndB=      156334 NGot=   939524096 MDV=   684473432</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   684473432 LenY=   684428047</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=  22578 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=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 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=111111111111111111111111111111</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= 939523580 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=259735130.</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= 22578 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 1.06D-14 1.08D-09 XBig12= 1.11D+03 2.56D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 1.06D-14 1.08D-09 XBig12= 3.13D+02 3.51D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 1.06D-14 1.08D-09 XBig12= 2.60D+00 1.44D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 1.06D-14 1.08D-09 XBig12= 1.87D-03 4.76D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">76 vectors produced by pass 4 Test12= 1.06D-14 1.08D-09 XBig12= 3.82D-07 5.25D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 1.06D-14 1.08D-09 XBig12= 2.17D-11 4.68D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.06D-14 1.08D-09 XBig12= 2.65D-15 6.12D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 453 with 93 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 211.39 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">304.527 25.935 197.370 10.622 22.404 132.264</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">577.586 119.741 424.173 36.560 75.384 326.575</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">PT1729.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-26T00:19:34.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-88.29774 -18.84007 -18.77336 -18.77135 -14.06913 -14.05431 -9.97421 -9.96658 -9.96353 -9.96025 -9.94397 -9.93867 -9.93804 -9.93022 -9.92994 -9.92203 -9.91931 -9.91015 -7.88941 -5.90938 -5.90743 -5.90646 -1.02770 -0.98094 -0.93888 -0.88600 -0.81158 -0.77020 -0.74034 -0.73602 -0.70455 -0.69403 -0.66489 -0.61527 -0.59255 -0.57808 -0.55540 -0.54169 -0.52115 -0.49731 -0.49150 -0.46659 -0.45363 -0.44522 -0.43049 -0.41579 -0.40939 -0.40692 -0.40315 -0.39782 -0.39238 -0.37761 -0.36810 -0.36333 -0.35933 -0.34220 -0.33863 -0.33214 -0.32573 -0.27843 -0.26372 -0.25744 -0.25637 -0.25376 -0.24717 -0.24705 -0.24170 -0.23732 -0.19170</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="143">-0.11351 -0.08161 -0.07741 -0.06326 -0.02892 -0.01655 0.00217 0.01343 0.03884 0.06235 0.06791 0.07278 0.08050 0.08847 0.09787 0.10939 0.12068 0.12690 0.12928 0.13655 0.14140 0.14562 0.14768 0.16373 0.16603 0.17581 0.18573 0.20079 0.21388 0.21594 0.23145 0.24866 0.25357 0.25830 0.26400 0.26857 0.27949 0.29449 0.29879 0.31309 0.31557 0.32240 0.33063 0.33265 0.34113 0.34321 0.34778 0.35061 0.35442 0.36668 0.36793 0.37441 0.37838 0.38995 0.39163 0.39970 0.40353 0.41255 0.41504 0.42059 0.42494 0.43686 0.46055 0.46467 0.47785 0.49293 0.50251 0.50833 0.55343 0.56011 0.57778 0.58823 0.60043 0.60314 0.60882 0.60929 0.61717 0.64018 0.65395 0.67784 0.69592 0.70405 0.71096 0.72388 0.74387 0.76883 0.78094 0.79273 0.80649 0.81929 0.82533 0.83588 0.86713 0.87612 0.89418 0.90311 0.93152 0.93747 0.96648 0.98061 0.99000 1.00834 1.02013 1.02797 1.05665 1.06988 1.07290 1.10479 1.15476 1.16763 1.18862 1.20891 1.22174 1.25294 1.33795 1.35008 1.41064 1.42033 1.44850 1.54553 1.71364 5.06773 5.07500 5.13006 7.38663 22.26862 22.29251 22.42182 22.50724 22.54916 22.55130 22.59200 22.61924 22.63352 22.67885 22.70000 22.75653 31.36307 31.48516 41.42632 41.43669 41.49599 191.62669</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="30">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">S O O O N N C C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">0.959012 -0.535281 -0.509754 -0.243531 -0.479635 0.043729 -0.034615 0.451930 -0.236304 -0.235578 -0.359736 -0.363309 -0.798448 0.344407 -0.336921 -0.345279 -0.246586 -0.159024 0.282061 0.285341 0.244256 0.243833 0.297287 0.230485 0.230871 0.244408 0.233271 0.273931 0.256322 0.262858</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">S O O O N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">0.959012 -0.535281 -0.509754 -0.243531 -0.182348 0.043729 -0.034615 0.451930 0.045757 0.049764 -0.115481 -0.119476 -0.092684 0.344407 -0.103649 -0.071348 0.009735 0.103834</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">5.82915230e-02 2.17854370e+00 -7.15551071e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.04526816e+02 2.59349987e+01 1.97370244e+02 1.06217600e+01 2.24042404e+01 1.32263682e+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">-17.6852 -6.3371 -4.5219 0.0015 0.0017 0.0022 2.1223 11.2807 26.2078</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">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|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="84">-14.7727 11.1762 26.0627 26.6710 53.0065 72.5126 115.0391 121.5634 133.3175 162.3651 189.9737 211.9402 227.2784 267.5706 287.8060 310.0259 360.1763 383.6298 387.5021 397.6182 407.3685 464.3279 501.6620 512.4091 583.7605 585.4287 620.8182 646.4049 707.0556 727.4832 729.9071 777.1304 795.8931 815.9135 819.7378 830.1100 849.7901 869.8026 885.4381 910.6346 919.8376 950.0129 965.0234 983.9446 991.0571 992.6722 997.5166 1036.4050 1049.4981 1054.0558 1054.8237 1120.9858 1136.0574 1169.9994 1186.2755 1219.1443 1239.4893 1281.4829 1298.5443 1359.0173 1381.8954 1382.5499 1392.7605 1398.5300 1469.4387 1470.8327 1473.6850 1474.4260 1545.3408 1592.0950 1595.4070 1596.5391 2980.8766 3027.2452 3063.7581 3093.2212 3137.3450 3139.0276 3165.5074 3169.3879 3203.1908 3224.5539 3245.1931 3270.0648</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">1.0297 4.9785 3.9465 4.6303 7.8611 5.1225 4.9215 5.9992 6.9430 8.5398 7.6291 4.0066 7.9596 4.4411 5.2950 4.4178 4.6175 4.5449 6.8007 8.6102 2.8710 5.2331 3.8998 3.3113 3.1032 5.2220 6.9541 4.1992 3.2716 1.2909 2.1118 4.9521 3.6048 5.4427 1.3258 1.4481 1.2455 6.4774 1.3667 1.5707 3.1292 11.4295 1.3134 1.4036 1.4402 3.8340 2.2637 2.8948 1.5985 2.8575 2.5198 1.2902 1.5970 2.4065 1.1404 3.0369 1.5778 1.2571 1.2616 2.4627 2.8102 3.2465 3.0182 1.2193 4.9926 1.1043 1.1408 2.0255 5.5029 7.6182 6.0154 6.9389 1.0390 1.0877 1.0947 1.1001 1.0895 1.0897 1.0957 1.0964 1.0740 1.0915 1.0994 1.1080</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="84">0.0001 0.0004 0.0016 0.0019 0.0130 0.0159 0.0384 0.0522 0.0727 0.1326 0.1622 0.1060 0.2422 0.1873 0.2584 0.2502 0.3529 0.3941 0.6017 0.8020 0.2807 0.6648 0.5782 0.5122 0.6231 1.0545 1.5791 1.0338 0.9637 0.4025 0.6629 1.7621 1.3454 2.1348 0.5249 0.5879 0.5299 2.8873 0.6313 0.7674 1.5599 6.0777 0.7206 0.8006 0.8334 2.2259 1.3271 1.8320 1.0374 1.8705 1.6519 0.9552 1.2144 1.9409 0.9456 2.6595 1.4282 1.2164 1.2534 2.6799 3.1618 3.6562 3.4495 1.4051 6.3515 1.4075 1.4597 2.5944 7.7427 11.3773 9.0210 10.4208 5.4397 5.8731 6.0539 6.2016 6.3180 6.3265 6.4688 6.4890 6.4929 6.6870 6.8215 6.9805</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="84">0.4752 1.0921 0.1171 0.2049 0.4962 0.8287 3.1407 1.6337 1.9295 14.5654 11.9681 22.4929 12.6715 7.9209 26.2442 0.7649 8.2510 2.7173 10.7800 132.0654 0.4535 9.4819 94.8469 53.8100 7.6257 18.9071 0.1128 1.2101 0.4312 71.2572 198.6268 4.1751 177.7451 111.8098 20.1457 34.0282 0.6046 5.2229 0.2683 19.8057 18.6850 62.9952 1.4742 1.1477 2.7342 4.1345 19.6911 7.2765 28.5594 36.0499 21.0595 7.0962 5.4277 6.4151 13.8980 7.1522 4.5348 5.0495 2.6142 17.4134 5.9102 5.6569 11.1556 16.3778 50.7743 16.2471 13.4228 21.7303 2.3376 24.3140 14.0082 0.3058 23.5573 25.6192 17.1236 14.3890 14.1679 7.5570 1.8147 7.9861 10.6975 6.1411 0.0800 0.0486</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="30">16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">0.000000295 0.000000332 -0.000005949</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">-0.000009727 0.000009524 0.000021022</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.58" size="3">-0.000007819 0.000034908 0.000030929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">0.000027398 0.000002560 -0.000006159</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.029313"
                        y3="-3.127538"
                        z3="-0.57316"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.736051"
                        y3="-2.145032"
                        z3="1.76742"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.820744"
                        y3="-0.279388"
                        z3="-0.745472"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.276299"
                        y3="-1.638022"
                        z3="-0.977192"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.23345"
                        y3="-0.844177"
                        z3="-0.414698"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.146359"
                        y3="-0.332792"
                        z3="0.090227"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.548764"
                        y3="2.079513"
                        z3="-0.09131"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.024709"
                        y3="-0.158255"
                        z3="-0.990507"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.934484"
                        y3="0.631546"
                        z3="1.08701"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.72561"
                        y3="1.064372"
                        z3="-1.069747"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.648431"
                        y3="1.845352"
                        z3="0.981704"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.331401"
                        y3="3.376723"
                        z3="-0.1756"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.503569"
                        y3="-0.071547"
                        z3="-0.259347"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.498867"
                        y3="-0.961692"
                        z3="-0.786944"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.515096"
                        y3="0.985124"
                        z3="0.653527"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.874794"
                        y3="1.451842"
                        z3="0.747807"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.636305"
                        y3="0.667556"
                        z3="-0.108511"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.163204"
                        y3="-0.951997"
                        z3="-1.731282"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.247571"
                        y3="0.432362"
                        z3="1.915221"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.41828"
                        y3="1.230933"
                        z3="-1.902548"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.502107"
                        y3="2.620364"
                        z3="1.742682"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.540145"
                        y3="-2.582508"
                        z3="-1.345974"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.780131"
                        y3="4.214646"
                        z3="0.284801"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.557722"
                        y3="3.647235"
                        z3="-1.221398"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.297945"
                        y3="3.286737"
                        z3="0.357036"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.844549"
                        y3="-1.707263"
                        z3="-1.526492"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.643834"
                        y3="1.363565"
                        z3="1.182536"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.244564"
                        y3="2.263924"
                        z3="1.370533"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.689213"
                        y3="0.636668"
                        z3="-0.373774"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">252.20499999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H12N2O3S/c1-10-4-6-12(7-5-10)18(15,16)14-13-9-11-3-2-8-17-11/h2-9,14H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,17,16,11,12,9,10,18,15,8,14,7,6,5,2,3,4,1/E:(4,5)(6,7)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1,16.1/rA:30SO1O1ONN2C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;s1;s5;s1;;s7;s7;s8s9;s8s10;s8;s4;s6s14;s14;s16;s4s17;s9;s10;s11;s12;s5;s13;s13;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
