<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000210691</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,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="2.07858"
                        y3="1.61583"
                        z3="-1.15136"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-0.31982"
                        y3="3.23019"
                        z3="-0.48254"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.02436"
                        y3="-1.62696"
                        z3="-1.62761"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.78902"
                        y3="-0.7624"
                        z3="-0.32169"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.75752"
                        y3="-1.55447"
                        z3="0.31125"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.32395"
                        y3="0.71536"
                        z3="-1.47869"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.51433"
                        y3="-0.39792"
                        z3="-2.08282"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.9876"
                        y3="-0.12567"
                        z3="-1.65491"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.80393"
                        y3="0.54311"
                        z3="-1.39978"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.35313"
                        y3="-0.43399"
                        z3="-3.59834"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.30575"
                        y3="1.82616"
                        z3="-1.02728"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.44017"
                        y3="-0.89868"
                        z3="-0.44717"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.22451"
                        y3="-0.0796"
                        z3="-0.08871"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.44233"
                        y3="-1.46376"
                        z3="-0.01248"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.42172"
                        y3="0.72003"
                        z3="1.04495"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.43517"
                        y3="-1.35172"
                        z3="0.86219"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.85666"
                        y3="-2.04142"
                        z3="1.18965"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.83354"
                        y3="0.13642"
                        z3="2.2470"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.05278"
                        y3="-1.2423"
                        z3="2.32136"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.15274"
                        y3="-0.49518"
                        z3="2.07467"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.68688"
                        y3="-0.30515"
                        z3="-2.5108"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.12659"
                        y3="-0.09143"
                        z3="-2.25847"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.29493"
                        y3="1.53971"
                        z3="-1.53592"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.93551"
                        y3="-1.25805"
                        z3="-4.03467"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.69342"
                        y3="-0.61904"
                        z3="-3.88363"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.66523"
                        y3="0.50502"
                        z3="-4.07331"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.11575"
                        y3="-1.74639"
                        z3="-0.62402"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.28057"
                        y3="-2.09013"
                        z3="-0.89129"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.24979"
                        y3="1.79735"
                        z3="0.99477"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.07564"
                        y3="-2.38987"
                        z3="0.97237"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.49266"
                        y3="-1.32694"
                        z3="0.53954"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.0249"
                        y3="-3.11553"
                        z3="1.24602"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.98175"
                        y3="0.76042"
                        z3="3.12717"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.37381"
                        y3="-1.69392"
                        z3="3.2581"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.75883"
                        y3="-0.80248"
                        z3="2.93561"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.3635"
                        y3="0.56608"
                        z3="1.88058"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.09562"
                        y3="-0.55936"
                        z3="2.37717"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
               </bondArray>
               <formula concise="C14H17NO3S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">294.2846999999998</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/C14H17NO3S2/c1-3-18-12(16)11-14(2,17)15(13(19)20-11)9-10-7-5-4-6-8-10/h4-8,11,17H,3,9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,10,16,19,17,18,14,15,9,13,8,12,11,7,6,5,3,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,16.1,19.1/rA:37SS1OOO1NCCCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s1s7;s6;s7;s1s2s6;s4s5s8;s9;s13;s13;s4;s14;s15;s17s18;s16;s8;s9;s9;s10;s10;s10;s3;s14;s15;s16;s16;s17;s18;s19;s20;s20;s20;/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-25839.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=000210691.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">000210691</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">32 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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 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="38">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 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 9 10 10 10 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">8 11 11 7 27 12 16 12 7 9 11 8 10 12 21 13 22 23 24 25 26 14 15 17 28 18 29 20 30 31 19 32 19 33 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.8151 1.7896 1.6308 1.3992 1.0148 1.3615 1.4719 1.213 1.5189 1.4921 1.3543 1.5581 1.5245 1.5037 1.1197 1.5111 1.1154 1.1193 1.0994 1.1004 1.0976 1.4033 1.4012 1.3966 1.0912 1.3983 1.0921 1.5111 1.1042 1.1059 1.3992 1.0887 1.398 1.0891 1.0884 1.0968 1.0992 1.1014</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="66">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 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">8 7 12 7 7 9 3 3 3 6 6 8 1 1 1 7 7 12 6 6 6 13 13 22 7 7 7 24 24 25 1 1 2 4 4 5 9 9 14 13 13 17 13 13 18 4 4 4 20 20 30 14 14 19 15 15 19 17 17 18 16 16 16 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">11 27 16 9 11 11 6 8 10 8 10 10 7 12 21 12 21 21 13 22 23 22 23 23 24 25 26 25 26 26 2 6 6 5 8 8 14 15 15 17 28 28 18 29 29 20 30 31 30 31 31 19 32 32 19 33 33 18 34 34 35 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">94.7233 113.1771 117.9678 118.9371 118.4977 122.5647 108.7324 113.28 105.4028 106.5315 110.7561 112.156 106.931 104.7925 109.5446 114.5417 110.645 110.0953 111.6861 108.1732 109.0193 110.6705 110.5084 106.6189 110.8717 111.2398 112.3257 105.9537 108.5963 107.5837 120.2894 109.9439 129.7276 123.6458 108.7084 127.6441 119.7881 120.3937 119.8081 120.0526 119.9618 119.984 119.9194 120.2386 119.8412 109.656 108.2866 100.1459 113.0798 113.5851 111.1948 120.1025 119.9009 119.9964 120.2338 119.7176 120.0485 119.8834 120.0331 120.0835 111.5755 111.6989 111.5135 107.6461 107.3645 106.7839</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>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="92">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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">11 11 11 8 8 27 27 27 16 16 12 12 12 9 9 9 11 11 11 7 7 7 11 11 11 7 7 9 9 3 3 3 6 6 6 10 10 10 3 3 3 6 6 6 8 8 8 1 1 7 7 21 21 6 6 22 22 23 23 9 9 15 15 9 9 14 14 13 13 28 28 13 13 29 29 4 4 4 30 30 30 31 31 31 14 14 32 32 15 15 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 1 1 1 1 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">8 8 8 11 11 7 7 7 12 12 16 16 16 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">7 12 21 2 6 6 8 10 5 8 20 30 31 3 8 10 3 8 10 13 22 23 13 22 23 1 2 1 2 1 12 21 1 12 21 1 12 21 24 25 26 24 25 26 24 25 26 4 5 4 5 4 5 14 15 14 15 14 15 17 28 17 28 18 29 18 29 19 32 19 32 19 33 19 33 35 36 37 35 36 37 35 36 37 18 34 18 34 17 34 17 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">14.9582 -107.0097 134.902 175.5449 -6.5136 -63.843 54.3858 177.3684 -5.258 175.1799 -75.2168 48.5935 165.078 -41.4371 -163.8475 73.9318 138.3177 15.9073 -106.3134 91.2584 -30.7717 -146.3381 -88.486 149.4839 33.9176 -4.826 172.8627 174.9194 -7.3919 -138.185 -22.5658 102.5801 -18.687 96.9322 -137.9219 102.6455 -141.7352 -16.5893 -60.8767 56.756 177.4192 -178.3054 -60.6727 59.9905 62.8212 -179.5461 -58.8829 -73.9523 106.5082 169.1954 -10.3442 43.7611 -135.7784 -96.2031 84.958 24.379 -154.4599 142.2506 -36.5884 -178.7375 1.7222 0.1083 -179.432 178.8811 -1.4457 0.0424 179.7156 -0.1368 -179.9989 179.4034 -0.4587 -0.1653 179.7419 -179.8397 0.0675 -170.0006 -49.4572 69.9436 69.0435 -170.4131 -51.0124 -58.8976 61.6458 -178.9535 0.0143 -179.8812 179.8763 -0.0192 0.1371 -179.9675 -179.7698 0.1256</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">206</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</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">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 13203 NPrTT= 65449 LenC2= 11744 LenP2D= 36464.</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= 250 RedAO= T EigKep= 9.61D-04 NBF= 250</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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 15 out of a maximum of 206</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="105">0.00041 0.00313 0.00371 0.00610 0.00723 0.00834 0.00888 0.00905 0.01368 0.01527 0.02068 0.02087 0.02097 0.02105 0.02112 0.02113 0.02119 0.02124 0.02190 0.02266 0.04004 0.04205 0.04585 0.05138 0.05406 0.05628 0.05655 0.05734 0.05849 0.05949 0.06128 0.06312 0.06738 0.07087 0.07854 0.09059 0.10241 0.11712 0.12851 0.13325 0.13737 0.15259 0.15718 0.15968 0.15996 0.16000 0.16001 0.16002 0.16007 0.16015 0.16039 0.16121 0.16195 0.17623 0.20138 0.21206 0.21992 0.22025 0.22216 0.22328 0.23351 0.23566 0.24265 0.24756 0.25626 0.25954 0.26167 0.27549 0.28433 0.30138 0.31189 0.31431 0.31532 0.31651 0.31939 0.32209 0.33031 0.33124 0.33234 0.33560 0.33653 0.33749 0.33819 0.33925 0.34095 0.34367 0.34610 0.34919 0.34972 0.34980 0.35020 0.36427 0.41598 0.41718 0.42124 0.43551 0.44375 0.45399 0.45855 0.45938 0.46894 0.47460 0.52058 0.52783 0.92752</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.04152333D-08.</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">0.00161218 0.00000143 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000087 0.00000002 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="196">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 R32 R33 R34 R35 R36 R37 R38 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 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="196">3.61312 3.49797 3.20516 2.71719 1.89937 2.60183 2.84264 2.38462 2.87296 2.81654 2.57983 2.96132 2.90564 2.87485 2.07914 2.88658 2.08510 2.09004 2.08393 2.08324 2.08478 2.67848 2.68200 2.67085 2.07182 2.66891 2.07100 2.89039 2.08600 2.08051 2.67182 2.07096 2.67336 2.07092 2.07107 2.08934 2.08453 2.08343 1.59353 1.88636 2.04280 2.07327 2.06197 2.13382 1.92830 1.97519 1.85914 1.84744 1.92159 1.93310 1.83583 1.89784 1.87024 2.00120 1.93251 1.91972 1.99265 1.86997 1.84763 1.91776 1.92770 1.90496 1.90786 1.92322 1.93143 1.88502 1.91331 1.90239 2.09838 1.92740 2.25729 2.16275 1.93077 2.18966 2.10168 2.10220 2.07899 2.10392 2.08385 2.09539 2.10022 2.08190 2.10107 1.92722 1.88860 1.79850 1.95133 1.96283 1.92826 2.09552 2.09245 2.09521 2.09895 2.09006 2.09415 2.08873 2.09699 2.09747 1.90825 1.93699 1.93874 1.88986 1.88729 1.90139 0.39338 -1.75811 2.45070 3.01870 -0.13833 -1.17618 0.89187 3.02017 -0.07960 3.06363 -1.45439 0.68648 2.72889 -0.68044 -2.82485 1.36828 2.63677 0.49236 -1.59769 1.62299 -0.50460 -2.53595 -1.70181 2.45379 0.42243 -0.18730 2.93705 3.13638 -0.02246 -2.64494 -0.56105 1.62350 -0.53058 1.55332 -2.54533 1.55190 -2.64739 -0.46284 -0.95903 1.10996 -3.06792 -3.05021 -0.98122 1.12408 1.19572 -3.01848 -0.91318 -1.29236 1.85090 2.94191 -0.19801 0.75068 -2.38924 -1.85714 1.31109 0.24397 -2.87099 2.34652 -0.76844 -3.11613 0.03362 -0.00082 -3.13426 3.12195 -0.01930 0.00665 -3.13460 -0.00432 3.13848 3.12906 -0.01132 -0.00737 3.14140 3.13388 -0.00053 -3.04795 -0.96439 1.15377 1.13150 -3.06812 -0.94997 -1.04967 1.03389 -3.13114 0.00365 -3.14033 -3.13916 0.00005 0.00217 -3.13704 3.13657 -0.00264</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="196">0.00003 -0.00002 -0.00001 0.00004 0.00000 0.00001 -0.00001 -0.00004 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="196">0.00023 -0.00010 -0.00006 0.00009 -0.00006 0.00008 -0.00004 -0.00006 -0.00011 0.00002 0.00006 -0.00003 -0.00007 -0.00003 -0.00003 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00002 0.00003 -0.00005 -0.00001 0.00003 0.00001 0.00002 -0.00013 -0.00003 0.00006 0.00002 0.00006 -0.00003 -0.00022 0.00002 -0.00001 0.00007 0.00015 -0.00004 0.00001 -0.00007 0.00005 0.00008 -0.00003 -0.00004 0.00006 0.00003 0.00002 0.00001 -0.00008 0.00004 0.00003 -0.00007 0.00003 -0.00008 0.00005 -0.00003 0.00002 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00004 -0.00003 -0.00004 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00006 0.00002 0.00001 0.00000 -0.00002 -0.00007 -0.00004 0.00011 0.00004 0.00013 -0.00007 0.00060 0.00060 0.00058 -0.00007 -0.00004 -0.00009 -0.00011 -0.00010 -0.00005 0.00005 -0.00006 -0.00027 -0.00017 -0.00028 -0.00040 -0.00044 -0.00038 -0.00017 -0.00021 -0.00014 0.00016 -0.00006 -0.00006 -0.00028 0.00012 -0.00017 0.00008 0.00011 -0.00018 0.00007 0.00021 -0.00009 0.00017 0.00056 0.00060 0.00056 0.00054 0.00058 0.00054 0.00042 0.00045 0.00041 -0.00078 -0.00074 -0.00058 -0.00054 -0.00079 -0.00076 -0.00132 -0.00135 -0.00130 -0.00133 -0.00126 -0.00129 0.00002 0.00000 0.00005 0.00003 -0.00001 0.00005 -0.00004 0.00002 -0.00005 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00005 -0.00006 0.00001 0.00005 -0.00001 0.00003 0.00008 0.00001 0.00000 0.00005 -0.00002 0.00002 0.00004 -0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00002</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="196">0.00028 -0.00014 -0.00003 0.00016 -0.00006 0.00010 -0.00003 -0.00008 -0.00016 -0.00004 0.00009 -0.00007 -0.00005 0.00001 -0.00004 -0.00005 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00004 0.00005 -0.00002 0.00001 0.00004 0.00003 0.00000 -0.00013 -0.00003 0.00008 0.00009 -0.00001 -0.00004 -0.00024 0.00004 0.00000 0.00011 0.00012 -0.00004 0.00007 -0.00005 0.00001 0.00003 -0.00003 0.00000 0.00008 -0.00001 0.00003 0.00001 -0.00011 0.00010 0.00003 -0.00013 0.00008 -0.00010 0.00002 -0.00005 0.00004 0.00001 0.00000 0.00004 -0.00004 -0.00001 0.00003 -0.00002 -0.00003 0.00003 0.00008 -0.00002 0.00000 -0.00005 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00001 -0.00001 0.00002 -0.00003 -0.00006 0.00002 0.00017 0.00014 0.00004 -0.00016 0.00086 0.00088 0.00077 -0.00009 -0.00016 -0.00017 -0.00019 -0.00019 0.00013 0.00023 0.00015 -0.00032 -0.00022 -0.00030 -0.00058 -0.00062 -0.00060 -0.00011 -0.00015 -0.00012 0.00027 0.00005 -0.00020 -0.00042 0.00012 -0.00020 0.00005 0.00010 -0.00023 0.00002 0.00025 -0.00008 0.00017 0.00059 0.00067 0.00058 0.00056 0.00064 0.00055 0.00041 0.00050 0.00040 -0.00082 -0.00089 -0.00059 -0.00067 -0.00084 -0.00091 -0.00191 -0.00195 -0.00184 -0.00188 -0.00185 -0.00189 0.00002 0.00010 0.00007 0.00015 0.00000 0.00006 -0.00005 0.00002 -0.00004 0.00003 -0.00012 -0.00005 0.00000 0.00001 -0.00007 -0.00006 -0.00029 -0.00022 -0.00029 -0.00030 -0.00023 -0.00030 -0.00022 -0.00015 -0.00021 -0.00001 0.00004 -0.00008 -0.00003 0.00003 -0.00002 0.00002 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="196">3.61340 3.49783 3.20513 2.71736 1.89931 2.60194 2.84261 2.38454 2.87279 2.81650 2.57992 2.96125 2.90559 2.87486 2.07911 2.88653 2.08511 2.09004 2.08393 2.08325 2.08479 2.67846 2.68200 2.67087 2.07183 2.66889 2.07100 2.89037 2.08601 2.08051 2.67181 2.07096 2.67337 2.07092 2.07107 2.08934 2.08454 2.08345 1.59349 1.88641 2.04278 2.07328 2.06201 2.13385 1.92829 1.97506 1.85912 1.84752 1.92169 1.93309 1.83579 1.89760 1.87028 2.00120 1.93262 1.91984 1.99261 1.87004 1.84758 1.91776 1.92774 1.90493 1.90786 1.92330 1.93142 1.88505 1.91332 1.90228 2.09847 1.92743 2.25715 2.16283 1.93067 2.18968 2.10163 2.10225 2.07901 2.10392 2.08388 2.09535 2.10021 2.08193 2.10105 1.92720 1.88863 1.79857 1.95131 1.96282 1.92821 2.09552 2.09244 2.09523 2.09896 2.09006 2.09414 2.08873 2.09699 2.09747 1.90831 1.93700 1.93873 1.88988 1.88726 1.90134 0.39339 -1.75794 2.45083 3.01874 -0.13849 -1.17531 0.89275 3.02094 -0.07969 3.06347 -1.45456 0.68629 2.72870 -0.68031 -2.82462 1.36843 2.63645 0.49214 -1.59799 1.62241 -0.50522 -2.53655 -1.70192 2.45364 0.42231 -0.18703 2.93710 3.13618 -0.02288 -2.64482 -0.56125 1.62355 -0.53049 1.55309 -2.54530 1.55215 -2.64746 -0.46267 -0.95844 1.11063 -3.06734 -3.04965 -0.98058 1.12463 1.19613 -3.01799 -0.91278 -1.29318 1.85001 2.94132 -0.19868 0.74984 -2.39015 -1.85905 1.30913 0.24213 -2.87287 2.34467 -0.77033 -3.11611 0.03372 -0.00076 -3.13411 3.12195 -0.01924 0.00660 -3.13458 -0.00436 3.13851 3.12894 -0.01137 -0.00737 3.14141 3.13382 -0.00059 -3.04824 -0.96461 1.15348 1.13120 -3.06835 -0.95026 -1.04989 1.03375 -3.13135 0.00363 -3.14028 -3.13924 0.00003 0.00220 -3.13706 3.13659 -0.00267</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">0.000043 0.000008 0.008184 0.001612</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.877347e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">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 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 9 10 10 10 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">8 11 11 7 27 12 16 12 7 9 11 8 10 12 21 13 22 23 24 25 26 14 15 17 28 18 29 20 30 31 19 32 19 33 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.912 1.851 1.6961 1.4379 1.0051 1.3768 1.5043 1.2619 1.5203 1.4904 1.3652 1.5671 1.5376 1.5213 1.1002 1.5275 1.1034 1.106 1.1028 1.1024 1.1032 1.4174 1.4193 1.4134 1.0964 1.4123 1.0959 1.5295 1.1039 1.101 1.4139 1.0959 1.4147 1.0959 1.096 1.1056 1.1031 1.1025</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="66">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 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">8 7 12 7 7 9 3 3 3 6 6 8 1 1 1 7 7 12 6 6 6 13 13 22 7 7 7 24 24 25 1 1 2 4 4 5 9 9 14 13 13 17 13 13 18 4 4 4 20 20 30 14 14 19 15 15 19 17 17 18 16 16 16 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">11 27 16 9 11 11 6 8 10 8 10 10 7 12 21 12 21 21 13 22 23 22 23 23 24 25 26 25 26 26 2 6 6 5 8 8 14 15 15 17 28 28 18 29 29 20 30 31 30 31 31 19 32 32 19 33 33 18 34 34 35 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">91.3024 108.0803 117.044 118.7896 118.1424 122.259 110.4833 113.1698 106.521 105.8503 110.0993 110.7587 105.1853 108.7382 107.157 114.6602 110.7248 109.9919 114.1704 107.1415 105.8612 109.8793 110.4493 109.1463 109.3123 110.1924 110.6626 108.0037 109.6247 108.999 120.2281 110.4318 129.333 123.9167 110.625 125.4582 120.4176 120.4475 119.1176 120.5459 119.3957 120.0567 120.3339 119.2839 120.3822 110.4217 108.2088 103.0463 111.8028 112.4616 110.4809 120.0646 119.8884 120.0469 120.261 119.7519 119.9858 119.6753 120.1486 120.176 109.3348 110.9815 111.0815 108.2809 108.1338 108.9419</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="91">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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">11 11 11 8 8 27 27 27 16 16 12 12 12 9 9 9 11 11 11 7 7 7 11 11 11 7 7 9 9 3 3 3 6 6 6 10 10 10 3 3 3 6 6 6 8 8 8 1 1 7 7 21 21 6 6 22 22 23 23 9 9 15 15 9 9 14 14 13 13 28 28 13 13 29 29 4 4 4 30 30 30 31 31 31 14 14 32 32 15 15 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 1 1 1 1 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">8 8 8 11 11 7 7 7 12 12 16 16 16 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="91">7 12 21 2 6 6 8 10 5 8 20 30 31 3 8 10 3 8 10 13 22 23 13 22 23 1 2 1 2 1 12 21 1 12 21 1 12 21 24 25 26 24 25 26 24 25 26 4 5 4 5 4 5 14 15 14 15 14 15 17 28 17 28 18 29 18 29 19 32 19 32 19 33 19 33 35 36 37 35 36 37 35 36 37 18 34 18 34 17 34 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">22.5388 -100.7323 140.4146 172.9586 -7.9258 -67.3899 51.1004 173.0432 -4.5609 175.5332 -83.3304 39.3324 156.3538 -38.9864 -161.8522 78.3969 151.076 28.2103 -91.5407 92.9905 -28.9112 -145.2992 -97.5066 140.5916 24.2036 -10.7312 168.2808 179.7011 -1.2868 -151.5442 -32.1455 93.0196 -30.4002 88.9985 -145.8364 88.9173 -151.6841 -26.519 -54.9481 63.5961 -175.7791 -174.764 -56.2198 64.4051 68.5095 -172.9463 -52.3215 -74.047 106.0488 168.5593 -11.3449 43.0108 -136.8933 -106.4064 75.1197 13.9783 -164.4956 134.4457 -44.0282 -178.5412 1.9261 -0.0471 -179.5799 178.8747 -1.1059 0.3811 -179.5995 -0.2477 179.8218 179.282 -0.6485 -0.4221 179.9892 179.5583 -0.0304 -174.6347 -55.2553 66.106 64.8301 -175.7906 -54.4292 -60.1417 59.2377 -179.401 0.209 -179.9274 -179.8606 0.003 0.1245 -179.7391 179.7122</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.078578"
                                 y3="1.615825"
                                 z3="-1.151357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-0.319819"
                                 y3="3.230187"
                                 z3="-0.48254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.02436"
                                 y3="-1.626964"
                                 z3="-1.627609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.789019"
                                 y3="-0.762399"
                                 z3="-0.321688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.757522"
                                 y3="-1.554472"
                                 z3="0.311247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.323948"
                                 y3="0.715359"
                                 z3="-1.478693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.514326"
                                 y3="-0.397916"
                                 z3="-2.082822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.987597"
                                 y3="-0.125674"
                                 z3="-1.654909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.803934"
                                 y3="0.543108"
                                 z3="-1.399778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.353132"
                                 y3="-0.433994"
                                 z3="-3.598344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.30575"
                                 y3="1.826157"
                                 z3="-1.027283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.440175"
                                 y3="-0.898678"
                                 z3="-0.447166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.224508"
                                 y3="-0.079598"
                                 z3="-0.088707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.442331"
                                 y3="-1.463763"
                                 z3="-0.012483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.421721"
                                 y3="0.72003"
                                 z3="1.044946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.435174"
                                 y3="-1.351717"
                                 z3="0.862187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.856657"
                                 y3="-2.041424"
                                 z3="1.189652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.83354"
                                 y3="0.136421"
                                 z3="2.247001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.052783"
                                 y3="-1.242304"
                                 z3="2.321355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.152743"
                                 y3="-0.495175"
                                 z3="2.074666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.686879"
                                 y3="-0.305152"
                                 z3="-2.510801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.126587"
                                 y3="-0.09143"
                                 z3="-2.258469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.294925"
                                 y3="1.539713"
                                 z3="-1.535916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.935506"
                                 y3="-1.258054"
                                 z3="-4.034669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.693416"
                                 y3="-0.619041"
                                 z3="-3.883634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.665225"
                                 y3="0.505017"
                                 z3="-4.073311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.115751"
                                 y3="-1.746389"
                                 z3="-0.624015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.280566"
                                 y3="-2.090126"
                                 z3="-0.891289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.249792"
                                 y3="1.797354"
                                 z3="0.994766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.075643"
                                 y3="-2.38987"
                                 z3="0.972368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.492659"
                                 y3="-1.326942"
                                 z3="0.539544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.024898"
                                 y3="-3.115528"
                                 z3="1.246016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.981751"
                                 y3="0.760415"
                                 z3="3.127171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.373809"
                                 y3="-1.693923"
                                 z3="3.258101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.758828"
                                 y3="-0.802475"
                                 z3="2.93561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.363498"
                                 y3="0.566076"
                                 z3="1.880583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.095618"
                                 y3="-0.559355"
                                 z3="2.377171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                        </bondArray>
                        <formula concise="C14H17NO3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.2846999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H17NO3S2/c1-3-18-12(16)11-14(2,17)15(13(19)20-11)9-10-7-5-4-6-8-10/h4-8,11,17H,3,9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,10,16,19,17,18,14,15,9,13,8,12,11,7,6,5,3,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,16.1,19.1/rA:37SS1OOO1NCCCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s1s7;s6;s7;s1s2s6;s4s5s8;s9;s13;s13;s4;s14;s15;s17s18;s16;s8;s9;s9;s10;s10;s10;s3;s14;s15;s16;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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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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                            dictRef="cc:occupation"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-26.3897 -85.3735 120.1161 -46.9242 -42.8983 71.8797 -39.6535 -15.7513 64.8482 1.8819</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4353.0305 -2099.1726 -1965.1769 -107.7435 381.1091 35.9925 221.4627 191.1794 218.4075 -1028.4836 -996.7387 -697.3718 43.0908 70.1920 -0.1525</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 y3="1.729192"
                                 z3="-1.465999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-0.388755"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="O"
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                           </atom>
                           <atom elementType="O"
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                                 x3="3.776966"
                                 y3="-0.797019"
                                 z3="-0.270505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 y3="-1.430601"
                                 z3="0.364127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.305647"
                                 y3="0.670198"
                                 z3="-1.488745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.51776"
                                 y3="-0.413628"
                                 z3="-2.165979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.00111"
                                 y3="-0.160257"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.778574"
                                 y3="0.47981"
                                 z3="-1.363544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="0.374399"
                                 y3="-0.309359"
                                 z3="-3.693324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="0.30136"
                                 y3="1.861068"
                                 z3="-1.211059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="2.412517"
                                 y3="-0.861674"
                                 z3="-0.443029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.216656"
                                 y3="-0.162657"
                                 z3="-0.048776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.656095"
                                 y3="-1.509895"
                                 z3="-0.019788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.219728"
                                 y3="0.5908"
                                 z3="1.153962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.331647"
                                 y3="-1.356931"
                                 z3="1.010755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.091071"
                                 y3="-2.097703"
                                 z3="1.189695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.647747"
                                 y3="0.001251"
                                 z3="2.363875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.085855"
                                 y3="-1.343706"
                                 z3="2.385721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.236053"
                                 y3="-0.320583"
                                 z3="2.131606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.69643"
                                 y3="-0.423327"
                                 z3="-2.539842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.098718"
                                 y3="-0.147717"
                                 z3="-2.212766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.223554"
                                 y3="1.486876"
                                 z3="-1.468643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.898791"
                                 y3="-1.1557"
                                 z3="-4.167476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.688632"
                                 y3="-0.363271"
                                 z3="-3.980302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.797657"
                                 y3="0.641139"
                                 z3="-4.060063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.222716"
                                 y3="-1.854814"
                                 z3="-0.820358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.649076"
                                 y3="-2.098247"
                                 z3="-0.944882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.886763"
                                 y3="1.634721"
                                 z3="1.133407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.773717"
                                 y3="-2.277588"
                                 z3="1.254939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.373378"
                                 y3="-1.596326"
                                 z3="0.746939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.431384"
                                 y3="-3.139388"
                                 z3="1.199203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.646055"
                                 y3="0.591795"
                                 z3="3.28703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.421734"
                                 y3="-1.7985"
                                 z3="3.324591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.734511"
                                 y3="-0.713475"
                                 z3="3.036922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.73424"
                                 y3="0.620355"
                                 z3="1.843089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.184665"
                                 y3="-0.105897"
                                 z3="2.384594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                        </bondArray>
                        <formula concise="C14H17NO3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.2846999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H17NO3S2/c1-3-18-12(16)11-14(2,17)15(13(19)20-11)9-10-7-5-4-6-8-10/h4-8,11,17H,3,9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,10,16,19,17,18,14,15,9,13,8,12,11,7,6,5,3,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,16.1,19.1/rA:37SS1OOO1NCCCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s1s7;s6;s7;s1s2s6;s4s5s8;s9;s13;s13;s4;s14;s15;s17s18;s16;s8;s9;s9;s10;s10;s10;s3;s14;s15;s16;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 3.076406 0.000000 4.046890 5.178644 0.000000 3.243978 5.882050 4.145753 0.000000 3.686023 5.283579 2.700573 2.329575 0.000000 2.656019 2.770507 2.430789 4.506058 3.403126 0.000000 2.771465 4.114694 1.437877 3.789753 2.943787 1.520304 0.000000 1.911983 4.349169 2.509238 2.384461 2.476693 2.463412 1.567061 0.000000 4.104696 3.236278 2.880942 5.804227 4.269876 1.490449 2.591387 3.850856 0.000000 3.492686 4.760845 2.385183 4.850872 4.391910 2.506425 1.537598 2.554976 3.268939 0.000000 1.851045 1.696095 3.635486 4.475478 3.882445 1.365187 2.476478 2.691269 2.501450 3.298140 0.000000 2.799796 5.050193 2.867637 1.376831 1.261886 3.290679 2.599886 1.521303 4.495795 3.876002 3.529898 0.000000 4.947845 4.000091 3.246715 6.031176 4.068313 2.533598 3.467358 4.540037 1.527513 4.474128 3.433187 4.698224 0.000000 5.957354 5.391584 3.231447 6.477293 4.300908 3.526365 3.985134 5.141177 2.556296 4.911217 4.639942 5.127392 1.417391 0.000000 5.203883 3.792136 4.372497 6.317870 4.416619 3.264032 4.418679 5.166207 2.558275 5.570993 3.682769 5.110553 1.419255 2.445614 0.000000 4.528316 6.874723 5.146478 1.504261 2.781934 5.644577 5.052445 3.790569 6.807769 6.235830 5.615621 2.458013 6.740117 7.064981 6.836276 0.000000 6.996970 6.358342 4.340311 7.141001 4.835901 4.753305 5.207718 6.180732 3.858142 6.249124 5.739693 5.872227 2.458214 1.413355 2.826406 7.461737 0.000000 6.362447 5.070743 5.240709 6.989573 4.931722 4.558026 5.541854 6.195780 3.857219 6.776394 4.993626 5.850609 2.456337 2.822319 1.412324 7.237923 2.445577 0.000000 7.175218 6.227763 5.232285 7.379208 5.128796 5.176568 5.879546 6.648818 4.369346 7.070928 5.889026 6.202119 2.842034 2.449242 2.451474 7.543874 1.413865 1.414683 0.000000 4.645399 6.547190 5.919979 2.491564 3.341219 5.891997 5.683625 4.463536 7.002317 6.988727 5.604893 3.201064 6.812963 7.317422 6.592686 1.529530 7.598165 6.895232 7.397411 0.000000 2.471295 5.188417 3.051381 2.541080 3.254460 3.363491 2.210536 1.100235 4.714340 2.595253 3.566579 2.160874 5.514688 6.015050 6.232275 4.018991 7.085772 7.265462 7.651345 4.919697 0.000000 4.686431 4.153240 2.680182 6.222349 4.708129 2.099594 2.630372 4.128318 1.103386 2.886952 3.286184 4.898260 2.167253 2.641089 3.448899 7.294031 4.045239 4.611862 4.852928 7.683279 4.814187 0.000000 4.360309 2.706580 3.933099 6.531305 5.166894 2.084642 3.407785 4.541861 1.105999 3.863293 2.565455 5.297238 2.176472 3.356622 2.771466 7.563420 4.546268 4.132217 4.859206 7.612833 5.385405 1.800332 0.000000 4.139625 5.801918 2.584008 4.857873 4.597952 3.458349 2.168374 2.855401 4.207756 1.102769 4.265936 4.031045 5.258882 5.474120 6.410392 6.216034 6.745788 7.521637 7.671841 7.177268 2.533194 3.717793 4.900607 0.000000 4.317973 4.935230 2.667813 5.821708 5.037359 2.724443 2.179377 3.513593 2.957394 1.102406 3.687339 4.730521 4.222795 4.568515 5.441982 7.148511 5.958929 6.649781 6.872712 7.849189 3.679291 2.271341 3.476702 1.784065 0.000000 3.112588 4.448343 3.355578 5.030440 4.955121 2.798178 2.185962 2.743260 3.732855 1.103219 3.138687 4.236644 5.081594 5.734037 6.024384 6.495734 7.084027 7.317598 7.782635 7.147324 2.655089 3.524740 4.069207 1.802886 1.795622 0.000000 4.110929 5.222801 1.005102 3.748861 1.885397 2.664882 1.993681 2.619049 3.122609 3.265788 3.737193 2.433913 3.067454 3.007895 3.980515 4.525945 3.883362 4.671603 4.635387 5.212948 3.335422 3.200319 4.191826 3.485547 3.611163 4.129894 0.000000 6.144963 5.885319 2.841332 6.591054 4.521429 3.667661 3.789178 5.098482 2.753076 4.460433 4.944906 5.234567 2.176350 1.096360 3.438089 7.287288 2.179858 3.918643 3.442821 7.747895 5.824405 2.390605 3.648081 4.884759 4.008398 5.393381 2.884780 0.000000 4.785431 2.926357 4.849262 6.321563 4.725875 3.210283 4.567649 5.150685 2.753233 5.673592 3.214909 5.215453 2.176455 3.436618 1.095928 6.901713 3.922310 2.182057 3.446323 6.504498 6.223663 3.797221 2.627918 6.606446 5.619387 5.930046 4.521500 4.339983 0.000000 5.114640 7.258880 4.859885 2.125811 2.473805 5.732230 5.077232 4.065431 6.729609 6.317800 5.938593 2.596300 6.485151 6.599755 6.645241 1.103866 6.867455 6.903481 7.014594 2.193665 4.358806 7.144706 7.586590 6.239104 7.140372 6.754639 4.134635 6.791440 6.882003 0.000000 5.145441 7.722639 5.915884 2.054901 3.769620 6.510510 5.784539 4.423077 7.740472 6.808966 6.443035 3.274513 7.765127 8.066460 7.912297 1.100960 8.490838 8.336977 8.620211 2.199621 4.398284 8.166428 8.492839 6.660898 7.785576 7.003624 5.390042 8.214254 7.956046 1.811380 0.000000 7.857197 7.403743 4.797590 7.720560 5.404040 5.613221 5.860884 6.852754 4.732658 6.813947 6.689342 6.483525 3.448759 2.177673 3.922303 7.967266 1.095906 3.440082 2.179836 8.222204 7.675126 4.729443 5.475269 7.175422 6.485120 7.735442 4.368204 2.508601 5.018197 7.256672 8.950387 0.000000 6.833433 5.354432 6.194355 7.472620 5.558028 5.318993 6.384036 6.878950 4.732114 7.659019 5.525497 6.450974 3.446909 3.918195 2.175255 7.593898 3.439513 1.095883 2.179896 7.037815 7.970261 5.576218 4.857582 8.437377 7.586683 8.114269 5.575516 5.014520 2.510440 7.319578 8.692022 4.347124 0.000000 8.137339 7.203140 6.179832 8.108574 5.864172 6.242810 6.898105 7.591279 5.465280 8.116607 6.915634 7.007931 3.937994 3.443018 3.444591 8.103317 2.180972 2.182003 1.095961 7.889814 8.585722 5.927713 5.933332 8.672440 7.930397 8.848063 5.519583 4.349166 4.352520 7.502500 9.167288 2.513036 2.513284 0.000000 5.746853 7.532234 6.817279 3.444264 4.161164 6.913712 6.703811 5.521714 7.950366 8.029328 6.657811 4.186130 7.625199 8.037339 7.321756 2.163721 8.158926 7.447251 7.872698 1.105632 5.944599 8.635528 8.576499 8.173841 8.875503 8.228062 6.044631 8.502336 7.278644 2.558327 2.536060 8.714592 7.499269 8.233126 0.000000 4.354488 6.338135 6.388236 2.718935 4.006151 6.041859 5.909353 4.564812 7.260785 7.108055 5.524276 3.579545 7.246187 7.913617 6.988093 2.182778 8.309649 7.426186 8.081205 1.103085 4.944899 7.983058 7.754310 7.347921 8.017914 7.095373 5.794330 8.347271 6.735746 3.109115 2.554156 9.012640 7.520275 8.635139 1.790067 0.000000 4.393962 5.850818 5.478488 2.806782 2.874670 5.271372 5.283446 4.280596 6.247026 6.699260 5.011100 3.027023 5.924422 6.470451 5.586349 2.183595 6.691781 5.833432 6.391524 1.102502 4.958751 7.003685 6.828850 7.018329 7.455238 6.912993 4.701443 7.006240 5.505869 2.517805 3.113480 7.374234 5.941250 6.884258 1.787934 1.794953 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3375972 0.2249626 0.1907375</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= 238 238 238 239 239 MxSgAt= 37 MxSgA2= 37.</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 13203 NPrTT= 65449 LenC2= 11679 LenP2D= 36142.</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= 250 RedAO= T EigKep= 1.03D-03 NBF= 250</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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= 239 239 239 239 239 MxSgAt= 37 MxSgA2= 37.</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">-1618.64572330010</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1618.61506851802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.030654782076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1618.88988915073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.274820632709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1618.85220339616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.037685754569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1619.00794284203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.155739445863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1619.01975607205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011813230023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1619.02056973095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000813658900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1619.02076019520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000190464249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1619.02077277273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012577525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1619.02077477800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002005279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1619.02077352620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001251808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1619.02077386547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000339276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1619.02077365594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000209537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1619.02077411392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000457983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1619.02077413858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1619.02077413958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1619.02077413968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1619.02077413964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000041</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">-1619.02077414</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.614054134535e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.676194669825e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.511285552528e+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=500326624.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209124 IEndB=      209124 NGot=   939524096 MDV=   447103973</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   447103973 LenY=   447041032</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=  31375 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">7.32485720e-01 -1.40581662e+00 -1.85133824e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">16 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028234154 0.036306385 0.002912822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019510425 0.041349900 0.016363613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012033940 -0.031225493 0.010123678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009380844 0.006185495 -0.012438899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039881623 -0.033477607 0.045803889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007482333 -0.006067073 -0.006500973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005960909 0.008996294 -0.000474638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003396576 -0.016528801 -0.019077417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003412409 0.004792690 -0.012569808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001026668 0.001751629 -0.010304734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003314235 -0.023616929 -0.012998687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029144698 0.016974078 -0.036573009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000790009 0.002052393 -0.010171133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001002641 -0.006338583 -0.004745692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000194239 0.010434435 0.002697941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010581589 -0.003602198 -0.004058265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001560506 -0.010099937 0.001269330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000650319 0.005659523 0.008260972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002923358 -0.004707944 0.009290369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005258804 0.005794246 0.010429174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007795435 0.001570648 0.009562080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004793586 0.002634560 0.005929670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008990252 -0.004921519 0.001908613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003162946 -0.002311291 0.001647248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002583271 0.000333880 0.002636100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002820354 0.004114680 0.000502732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005711194 0.004336730 -0.013159171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000766724 -0.000608105 -0.002692754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000141699 0.001627857 -0.001708264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001552033 -0.000535485 0.002188768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000587664 -0.003681045 0.007122725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001030463 -0.004870082 0.000284382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000911457 0.002572363 0.003734362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001664973 -0.002143119 0.004486501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003875663 -0.003000690 0.003051423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003086958 0.002207098 -0.002462816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001158610 -0.001958980 -0.000270133</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.045803889</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012361990</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1619.04356733608</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1619.04363637532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069039240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1619.04352050983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000115865482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1619.04352029773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000212109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1619.04352075604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000458318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1619.04352116551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000409465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1619.04352126031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000094805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1619.04352126199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1619.04352126232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1619.04352126245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1619.04352126249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</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">-1619.04352126</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.612933724637e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.604803897239e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.476260776728e+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=500326624.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209124 IEndB=      209124 NGot=   939524096 MDV=   447103973</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   447103973 LenY=   447041032</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=  31375 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="250">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250</array>
                     <array dataType="xsd:string" dictRef="x:label" size="250">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 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 V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.612933724637D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5765.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-20T19:52:17.000+01:00</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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">S S O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">0.396060 0.100595 -0.431808 -0.237747 -0.230231 -0.002820 0.373339 -0.856493 -0.581476 -0.704521 -0.619791 0.385700 0.504545 -0.430849 -0.380365 -0.259955 -0.243967 -0.236457 -0.237707 -0.682956 0.338917 0.222360 0.263884 0.243980 0.237564 0.234643 0.408154 0.280321 0.270866 0.230437 0.225166 0.231333 0.231331 0.232460 0.226338 0.240404 0.258744</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="250">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="250">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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                                dictRef="g:orbitalcoeff"
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                     </module>
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               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
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                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">S S O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">0.332453 0.049777 -0.429782 -0.244586 -0.264244 0.013710 0.311251 -0.764398 -0.562022 -0.668676 -0.560065 0.387447 0.510625 -0.417932 -0.368706 -0.261398 -0.230782 -0.227542 -0.235762 -0.659809 0.325892 0.224718 0.263475 0.242829 0.233637 0.234745 0.392330 0.249884 0.262748 0.238049 0.229877 0.225552 0.226172 0.227725 0.221317 0.236340 0.255153</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">9.49561042e-01 -1.47860169e+00 -6.36851005e-04</array>
                  </module>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.4135 -3.7582 -0.0016</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4665</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.8054 3.1856 0.7430</array>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.949561 -1.4786017 -0.0006369</array>
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001868 -0.000002329 -0.000003161</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        id="a2"
                        x3="-0.38875462"
                        y3="3.33113227"
                        z3="-0.7217817"/>
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                        x3="0.03419893"
                        y3="-1.71677653"
                        z3="-1.79792514"/>
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                        x3="3.77696559"
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                        z3="-0.27050545"/>
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                        z3="-1.48874511"/>
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                        x3="4.73424013"
                        y3="0.62035485"
                        z3="1.84308883"/>
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                        id="a37"
                        x3="3.18466456"
                        y3="-0.10589714"
                        z3="2.38459439"/>
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                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">294.2846999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H17NO3S2/c1-3-18-12(16)11-14(2,17)15(13(19)20-11)9-10-7-5-4-6-8-10/h4-8,11,17H,3,9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,10,16,19,17,18,14,15,9,13,8,12,11,7,6,5,3,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,16.1,19.1/rA:37SS1OOO1NCCCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s1s7;s6;s7;s1s2s6;s4s5s8;s9;s13;s13;s4;s14;s15;s17s18;s16;s8;s9;s9;s10;s10;s10;s3;s14;s15;s16;s16;s17;s18;s19;s20;s20;s20;/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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000210691</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H17NO3S2)]</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>
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                        x3="2.13002"
                        y3="1.72919"
                        z3="-1.4660"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-0.38876"
                        y3="3.33113"
                        z3="-0.72178"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.0342"
                        y3="-1.71678"
                        z3="-1.79793"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.77697"
                        y3="-0.79702"
                        z3="-0.27051"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.62691"
                        y3="-1.4306"
                        z3="0.36413"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.30565"
                        y3="0.6702"
                        z3="-1.48875"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.51776"
                        y3="-0.41363"
                        z3="-2.16598"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.00111"
                        y3="-0.16026"
                        z3="-1.72877"/>
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                        id="a9"
                        x3="-1.77857"
                        y3="0.47981"
                        z3="-1.36354"/>
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                        id="a10"
                        x3="0.3744"
                        y3="-0.30936"
                        z3="-3.69332"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.30136"
                        y3="1.86107"
                        z3="-1.21106"/>
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                        id="a12"
                        x3="2.41252"
                        y3="-0.86167"
                        z3="-0.44303"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.21666"
                        y3="-0.16266"
                        z3="-0.04878"/>
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                        id="a14"
                        x3="-2.6561"
                        y3="-1.5099"
                        z3="-0.01979"/>
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                        id="a15"
                        x3="-2.21973"
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                        z3="1.15396"/>
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                        id="a16"
                        x3="4.33165"
                        y3="-1.35693"
                        z3="1.01076"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.09107"
                        y3="-2.0977"
                        z3="1.18969"/>
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                        id="a18"
                        x3="-2.64775"
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                        id="a19"
                        x3="-3.08586"
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                        x3="4.23605"
                        y3="-0.32058"
                        z3="2.13161"/>
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                        x3="2.69643"
                        y3="-0.42333"
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                        id="a22"
                        x3="-2.09872"
                        y3="-0.14772"
                        z3="-2.21277"/>
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                        id="a23"
                        x3="-2.22355"
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                        z3="-1.46864"/>
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                        id="a24"
                        x3="0.89879"
                        y3="-1.1557"
                        z3="-4.16748"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.68863"
                        y3="-0.36327"
                        z3="-3.9803"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.79766"
                        y3="0.64114"
                        z3="-4.06006"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.22272"
                        y3="-1.85481"
                        z3="-0.82036"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.64908"
                        y3="-2.09825"
                        z3="-0.94488"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.88676"
                        y3="1.63472"
                        z3="1.13341"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.77372"
                        y3="-2.27759"
                        z3="1.25494"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.37338"
                        y3="-1.59633"
                        z3="0.74694"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.43138"
                        y3="-3.13939"
                        z3="1.1992"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.64606"
                        y3="0.5918"
                        z3="3.28703"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.42173"
                        y3="-1.7985"
                        z3="3.32459"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.73451"
                        y3="-0.71348"
                        z3="3.03692"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.73424"
                        y3="0.62036"
                        z3="1.84309"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.18466"
                        y3="-0.1059"
                        z3="2.38459"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
               </bondArray>
               <formula concise="C14H17NO3S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">294.2846999999998</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/C14H17NO3S2/c1-3-18-12(16)11-14(2,17)15(13(19)20-11)9-10-7-5-4-6-8-10/h4-8,11,17H,3,9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,10,16,19,17,18,14,15,9,13,8,12,11,7,6,5,3,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,16.1,19.1/rA:37SS1OOO1NCCCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s1s7;s6;s7;s1s2s6;s4s5s8;s9;s13;s13;s4;s14;s15;s17s18;s16;s8;s9;s9;s10;s10;s10;s3;s14;s15;s16;s16;s17;s18;s19;s20;s20;s20;/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-15268.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=000210691-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">000210691</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">32 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">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 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">0.000241 0.000064 0.123205 0.028327</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.324810e-05</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">1896.5658897744</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">250</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">572</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">250</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">82</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">82</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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="2.130016"
                                 y3="1.729192"
                                 z3="-1.465999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-0.388755"
                                 y3="3.331132"
                                 z3="-0.721782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.034199"
                                 y3="-1.716777"
                                 z3="-1.797925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.776966"
                                 y3="-0.797019"
                                 z3="-0.270505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.62691"
                                 y3="-1.430601"
                                 z3="0.364127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.305647"
                                 y3="0.670198"
                                 z3="-1.488745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.51776"
                                 y3="-0.413628"
                                 z3="-2.165979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.00111"
                                 y3="-0.160257"
                                 z3="-1.728768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.778574"
                                 y3="0.47981"
                                 z3="-1.363544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.374399"
                                 y3="-0.309359"
                                 z3="-3.693324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.30136"
                                 y3="1.861068"
                                 z3="-1.211059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.412517"
                                 y3="-0.861674"
                                 z3="-0.443029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.216656"
                                 y3="-0.162657"
                                 z3="-0.048776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.656095"
                                 y3="-1.509895"
                                 z3="-0.019788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.219728"
                                 y3="0.5908"
                                 z3="1.153962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.331647"
                                 y3="-1.356931"
                                 z3="1.010755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.091071"
                                 y3="-2.097703"
                                 z3="1.189695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.647747"
                                 y3="0.001251"
                                 z3="2.363875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.085855"
                                 y3="-1.343706"
                                 z3="2.385721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.236053"
                                 y3="-0.320583"
                                 z3="2.131606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.69643"
                                 y3="-0.423327"
                                 z3="-2.539842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.098718"
                                 y3="-0.147717"
                                 z3="-2.212766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.223554"
                                 y3="1.486876"
                                 z3="-1.468643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.898791"
                                 y3="-1.1557"
                                 z3="-4.167476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.688632"
                                 y3="-0.363271"
                                 z3="-3.980302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.797657"
                                 y3="0.641139"
                                 z3="-4.060063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.222716"
                                 y3="-1.854814"
                                 z3="-0.820358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.649076"
                                 y3="-2.098247"
                                 z3="-0.944882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.886763"
                                 y3="1.634721"
                                 z3="1.133407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.773717"
                                 y3="-2.277588"
                                 z3="1.254939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.373378"
                                 y3="-1.596326"
                                 z3="0.746939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.431384"
                                 y3="-3.139388"
                                 z3="1.199203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.646055"
                                 y3="0.591795"
                                 z3="3.28703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.421734"
                                 y3="-1.7985"
                                 z3="3.324591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.734511"
                                 y3="-0.713475"
                                 z3="3.036922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.73424"
                                 y3="0.620355"
                                 z3="1.843089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.184665"
                                 y3="-0.105897"
                                 z3="2.384594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                        </bondArray>
                        <formula concise="C14H17NO3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.2846999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H17NO3S2/c1-3-18-12(16)11-14(2,17)15(13(19)20-11)9-10-7-5-4-6-8-10/h4-8,11,17H,3,9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,10,16,19,17,18,14,15,9,13,8,12,11,7,6,5,3,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,16.1,19.1/rA:37SS1OOO1NCCCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s1s7;s6;s7;s1s2s6;s4s5s8;s9;s13;s13;s4;s14;s15;s17s18;s16;s8;s9;s9;s10;s10;s10;s3;s14;s15;s16;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 3.076407 0.000000 4.046891 5.178645 0.000000 3.243978 5.882050 4.145753 0.000000 3.686023 5.283579 2.700573 2.329576 0.000000 2.656020 2.770507 2.430789 4.506059 3.403126 0.000000 2.771465 4.114693 1.437878 3.789754 2.943787 1.520304 0.000000 1.911984 4.349169 2.509238 2.384462 2.476693 2.463411 1.567060 0.000000 4.104696 3.236278 2.880942 5.804227 4.269876 1.490449 2.591386 3.850855 0.000000 3.492686 4.760845 2.385183 4.850873 4.391910 2.506424 1.537598 2.554976 3.268938 0.000000 1.851045 1.696095 3.635486 4.475478 3.882445 1.365188 2.476478 2.691269 2.501450 3.298140 0.000000 2.799797 5.050193 2.867637 1.376832 1.261886 3.290679 2.599886 1.521304 4.495795 3.876002 3.529898 0.000000 4.947845 4.000090 3.246715 6.031176 4.068313 2.533597 3.467357 4.540036 1.527513 4.474128 3.433186 4.698223 0.000000 5.957354 5.391583 3.231448 6.477293 4.300908 3.526364 3.985134 5.141176 2.556296 4.911216 4.639942 5.127392 1.417391 0.000000 5.203884 3.792136 4.372498 6.317870 4.416619 3.264033 4.418679 5.166207 2.558275 5.570993 3.682769 5.110553 1.419255 2.445613 0.000000 4.528316 6.874723 5.146478 1.504260 2.781934 5.644577 5.052444 3.790570 6.807769 6.235830 5.615620 2.458013 6.740116 7.064981 6.836277 0.000000 6.996970 6.358341 4.340310 7.141001 4.835900 4.753304 5.207717 6.180731 3.858141 6.249122 5.739693 5.872226 2.458214 1.413355 2.826405 7.461736 0.000000 6.362447 5.070743 5.240709 6.989573 4.931722 4.558026 5.541853 6.195779 3.857218 6.776393 4.993626 5.850609 2.456337 2.822318 1.412324 7.237923 2.445576 0.000000 7.175218 6.227763 5.232286 7.379208 5.128796 5.176568 5.879546 6.648818 4.369346 7.070928 5.889026 6.202119 2.842034 2.449242 2.451473 7.543874 1.413866 1.414682 0.000000 4.645399 6.547190 5.919979 2.491564 3.341220 5.891997 5.683625 4.463537 7.002317 6.988727 5.604892 3.201064 6.812963 7.317422 6.592686 1.529530 7.598164 6.895232 7.397411 0.000000 2.471296 5.188417 3.051381 2.541081 3.254460 3.363490 2.210536 1.100235 4.714339 2.595253 3.566579 2.160875 5.514687 6.015050 6.232275 4.018991 7.085771 7.265462 7.651346 4.919697 0.000000 4.686431 4.153239 2.680182 6.222350 4.708128 2.099594 2.630372 4.128317 1.103386 2.886951 3.286184 4.898259 2.167253 2.641089 3.448900 7.294030 4.045238 4.611862 4.852928 7.683279 4.814186 0.000000 4.360309 2.706579 3.933099 6.531305 5.166894 2.084642 3.407785 4.541861 1.106000 3.863292 2.565455 5.297238 2.176472 3.356622 2.771466 7.563419 4.546268 4.132217 4.859206 7.612833 5.385405 1.800333 0.000000 4.139625 5.801917 2.584008 4.857873 4.597951 3.458348 2.168374 2.855400 4.207756 1.102769 4.265937 4.031045 5.258881 5.474120 6.410392 6.216033 6.745788 7.521636 7.671841 7.177268 2.533193 3.717793 4.900607 0.000000 4.317974 4.935230 2.667814 5.821709 5.037360 2.724443 2.179377 3.513592 2.957394 1.102405 3.687340 4.730521 4.222795 4.568515 5.441982 7.148511 5.958929 6.649781 6.872713 7.849189 3.679290 2.271341 3.476703 1.784065 0.000000 3.112589 4.448343 3.355578 5.030440 4.955121 2.798178 2.185962 2.743259 3.732855 1.103219 3.138688 4.236644 5.081594 5.734036 6.024384 6.495734 7.084026 7.317598 7.782635 7.147324 2.655089 3.524739 4.069207 1.802885 1.795621 0.000000 4.110930 5.222801 1.005102 3.748861 1.885397 2.664882 1.993681 2.619049 3.122608 3.265788 3.737193 2.433913 3.067453 3.007895 3.980515 4.525945 3.883361 4.671603 4.635387 5.212948 3.335422 3.200318 4.191826 3.485547 3.611163 4.129894 0.000000 6.144963 5.885319 2.841332 6.591054 4.521428 3.667661 3.789178 5.098481 2.753076 4.460432 4.944906 5.234567 2.176351 1.096360 3.438090 7.287287 2.179858 3.918643 3.442822 7.747894 5.824405 2.390605 3.648082 4.884759 4.008398 5.393381 2.884780 0.000000 4.785431 2.926357 4.849262 6.321563 4.725874 3.210282 4.567648 5.150684 2.753232 5.673591 3.214908 5.215453 2.176454 3.436618 1.095928 6.901713 3.922310 2.182057 3.446323 6.504498 6.223663 3.797221 2.627918 6.606445 5.619387 5.930046 4.521499 4.339983 0.000000 5.114640 7.258880 4.859885 2.125811 2.473805 5.732229 5.077232 4.065432 6.729609 6.317800 5.938593 2.596300 6.485150 6.599755 6.645241 1.103866 6.867454 6.903481 7.014594 2.193665 4.358806 7.144706 7.586590 6.239104 7.140372 6.754639 4.134635 6.791439 6.882003 0.000000 5.145441 7.722639 5.915883 2.054900 3.769620 6.510510 5.784539 4.423077 7.740471 6.808965 6.443035 3.274513 7.765126 8.066460 7.912297 1.100960 8.490837 8.336977 8.620211 2.199621 4.398285 8.166428 8.492839 6.660897 7.785576 7.003623 5.390042 8.214253 7.956046 1.811380 0.000000 7.857197 7.403743 4.797589 7.720560 5.404040 5.613220 5.860884 6.852753 4.732658 6.813947 6.689342 6.483524 3.448760 2.177673 3.922303 7.967265 1.095906 3.440082 2.179837 8.222203 7.675125 4.729443 5.475269 7.175422 6.485120 7.735441 4.368204 2.508601 5.018197 7.256672 8.950386 0.000000 6.833433 5.354432 6.194355 7.472621 5.558028 5.318993 6.384035 6.878950 4.732114 7.659018 5.525497 6.450974 3.446909 3.918194 2.175255 7.593898 3.439513 1.095883 2.179896 7.037816 7.970261 5.576218 4.857582 8.437377 7.586684 8.114269 5.575516 5.014520 2.510440 7.319578 8.692022 4.347124 0.000000 8.137339 7.203140 6.179832 8.108573 5.864171 6.242810 6.898104 7.591279 5.465280 8.116606 6.915634 7.007930 3.937994 3.443017 3.444590 8.103316 2.180973 2.182002 1.095960 7.889813 8.585721 5.927713 5.933332 8.672439 7.930397 8.848063 5.519582 4.349166 4.352520 7.502500 9.167287 2.513036 2.513284 0.000000 5.746853 7.532234 6.817279 3.444263 4.161164 6.913711 6.703811 5.521715 7.950365 8.029327 6.657811 4.186129 7.625199 8.037339 7.321756 2.163721 8.158926 7.447252 7.872698 1.105632 5.944599 8.635527 8.576499 8.173840 8.875503 8.228061 6.044630 8.502336 7.278644 2.558327 2.536060 8.714592 7.499269 8.233126 0.000000 4.354488 6.338135 6.388236 2.718934 4.006151 6.041859 5.909353 4.564813 7.260785 7.108055 5.524275 3.579545 7.246186 7.913617 6.988093 2.182778 8.309648 7.426186 8.081205 1.103085 4.944899 7.983058 7.754310 7.347920 8.017914 7.095373 5.794330 8.347271 6.735746 3.109115 2.554157 9.012640 7.520275 8.635139 1.790067 0.000000 4.393962 5.850818 5.478488 2.806781 2.874670 5.271371 5.283445 4.280596 6.247026 6.699260 5.011100 3.027022 5.924422 6.470451 5.586350 2.183595 6.691781 5.833433 6.391525 1.102502 4.958750 7.003685 6.828850 7.018328 7.455238 6.912993 4.701443 7.006240 5.505870 2.517805 3.113480 7.374234 5.941251 6.884258 1.787933 1.794952 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H17NO3S2</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="2.02749"
                                 y3="-1.613119"
                                 z3="-0.668227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-0.503565"
                                 y3="-2.544167"
                                 z3="-2.148495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.139689"
                                 y3="0.114027"
                                 z3="2.280948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.322623"
                                 y3="1.206165"
                                 z3="0.279223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.067891"
                                 y3="1.747955"
                                 z3="0.501868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.414899"
                                 y3="-1.310353"
                                 z3="0.330527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.46098"
                                 y3="-0.947081"
                                 z3="1.518885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.856944"
                                 y3="-0.562168"
                                 z3="0.919884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.894655"
                                 y3="-1.326964"
                                 z3="0.507965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.588305"
                                 y3="-2.149577"
                                 z3="2.468621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.190546"
                                 y3="-1.807479"
                                 z3="-0.787524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.006879"
                                 y3="0.90647"
                                 z3="0.552474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.582746"
                                 y3="-0.012042"
                                 z3="0.146297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.083594"
                                 y3="0.839148"
                                 z3="1.16297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.757729"
                                 y3="0.358105"
                                 z3="-1.212621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.620963"
                                 y3="2.599839"
                                 z3="-0.201886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.747892"
                                 y3="2.04153"
                                 z3="0.830469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.415339"
                                 y3="1.563071"
                                 z3="-1.544679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.913538"
                                 y3="2.407759"
                                 z3="-0.525058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.382407"
                                 y3="2.706708"
                                 z3="-1.708914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.668567"
                                 y3="-0.864982"
                                 z3="1.598182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.092724"
                                 y3="-1.575867"
                                 z3="1.564505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.266873"
                                 y3="-2.147167"
                                 z3="-0.133872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.14615"
                                 y3="-1.845067"
                                 z3="3.369833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.41063"
                                 y3="-2.491577"
                                 z3="2.78558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.112797"
                                 y3="-2.983714"
                                 z3="1.972419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.129343"
                                 y3="0.946742"
                                 z3="1.718179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.944839"
                                 y3="0.561086"
                                 z3="2.214367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.377389"
                                 y3="-0.301265"
                                 z3="-2.001058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.986518"
                                 y3="3.303503"
                                 z3="0.364556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.680129"
                                 y3="2.73414"
                                 z3="0.066894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.133452"
                                 y3="2.690206"
                                 z3="1.625186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.545085"
                                 y3="1.839648"
                                 z3="-2.597119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.427388"
                                 y3="3.3404"
                                 z3="-0.784419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.698151"
                                 y3="3.706611"
                                 z3="-2.059515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.966676"
                                 y3="1.947751"
                                 z3="-2.256098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.314443"
                                 y3="2.579508"
                                 z3="-1.951366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                        </bondArray>
                        <formula concise="C14H17NO3S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">294.2846999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H17NO3S2/c1-3-18-12(16)11-14(2,17)15(13(19)20-11)9-10-7-5-4-6-8-10/h4-8,11,17H,3,9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,10,16,19,17,18,14,15,9,13,8,12,11,7,6,5,3,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,16.1,19.1/rA:37SS1OOO1NCCCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s1s7;s6;s7;s1s2s6;s4s5s8;s9;s13;s13;s4;s14;s15;s17s18;s16;s8;s9;s9;s10;s10;s10;s3;s14;s15;s16;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3375972 0.2249626 0.1907375</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= 13203 NPrTT= 65449 LenC2= 11679 LenP2D= 36142.</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= 250 RedAO= T EigKep= 1.03D-03 NBF= 250</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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= 239 239 239 239 239 MxSgAt= 37 MxSgA2= 37.</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">-1618.66750590484</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1618.51538898348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.152116921362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1618.86737373729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.351984753817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1618.87569922175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008325484459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1619.02929341129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.153594189537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1619.04163635755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012342946254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1619.04296018311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001323825562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1619.04330919145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000349008340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1619.04334062775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031436304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1619.04334990911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009281358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1619.04341599565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066086542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1619.04341595377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000041884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1619.04341624805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000294280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1619.04341648183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000233787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1619.04341654615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000064315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1619.04341654846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1619.04341654871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1619.04341654857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1619.04341654871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000136</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">-1619.04341655</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">1.612934117348e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.604805105437e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.476261681767e+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=500327036.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209536 IEndB=      209536 NGot=   939524096 MDV=   447103561</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   447103561 LenY=   447040620</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=  31375 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=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 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=1111111111111111111111111111111111111</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= 939523472 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=500128503.</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= 31375 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 3.79D+02 7.78D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 1.73D+02 3.24D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 1.02D+00 1.08D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 7.45D-04 1.85D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">85 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 9.66D-08 2.43D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 7.34D-12 1.94D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 1.27D-15 4.18D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.62D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 541 with 114 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 197.20 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">200.235 -12.020 194.395 5.239 16.325 196.958</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">349.803 -36.920 354.833 22.055 81.473 435.465</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">PT3536.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-20T20:07:12.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="82">-88.11898 -88.04505 -18.83028 -18.79059 -18.77889 -14.05961 -10.05997 -10.03314 -10.00470 -9.97532 -9.97355 -9.94630 -9.91629 -9.90821 -9.90580 -9.90549 -9.90437 -9.90432 -9.90416 -9.90081 -7.71962 -7.64694 -5.74302 -5.73820 -5.72874 -5.67060 -5.66304 -5.65797 -1.03589 -0.97420 -0.95405 -0.89860 -0.78278 -0.76808 -0.73194 -0.71969 -0.69757 -0.67252 -0.67201 -0.64477 -0.62842 -0.60340 -0.57365 -0.54490 -0.53860 -0.52175 -0.50906 -0.48750 -0.48593 -0.45802 -0.45200 -0.43918 -0.42822 -0.42281 -0.41252 -0.40755 -0.40258 -0.39067 -0.37762 -0.37164 -0.36990 -0.36681 -0.36309 -0.35922 -0.34796 -0.33914 -0.33512 -0.33192 -0.32785 -0.32031 -0.31229 -0.30391 -0.30134 -0.29589 -0.28213 -0.26289 -0.26052 -0.22496 -0.22296 -0.22038 -0.20206 -0.18740</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="168">-0.09070 -0.06420 -0.04064 -0.03691 -0.02335 0.01038 0.03153 0.06187 0.07148 0.07814 0.08384 0.09205 0.09339 0.09528 0.10011 0.11153 0.11795 0.12986 0.13232 0.13781 0.14029 0.14353 0.14704 0.15538 0.15662 0.15950 0.16163 0.16690 0.17593 0.17879 0.18645 0.18982 0.19694 0.21061 0.22122 0.22387 0.23473 0.23849 0.24414 0.25011 0.26148 0.26583 0.27060 0.27885 0.28028 0.29074 0.29259 0.29750 0.30951 0.31973 0.32640 0.33773 0.34221 0.35137 0.35644 0.35902 0.36850 0.37487 0.37692 0.37850 0.38529 0.39452 0.40228 0.40563 0.41262 0.42132 0.42188 0.42760 0.43342 0.44180 0.44501 0.45881 0.46748 0.46850 0.48669 0.48884 0.49458 0.51798 0.53215 0.54806 0.57014 0.58746 0.59477 0.59982 0.60818 0.62296 0.62927 0.64349 0.65476 0.66968 0.69515 0.69733 0.70527 0.72081 0.73256 0.74675 0.77701 0.78954 0.81530 0.83051 0.84412 0.86402 0.86717 0.88427 0.89047 0.90521 0.91016 0.91780 0.93564 0.95540 0.96577 0.98908 1.00400 1.01930 1.02325 1.02752 1.03536 1.05124 1.06911 1.08315 1.08763 1.10309 1.11772 1.12085 1.13232 1.17113 1.17700 1.19273 1.23768 1.25600 1.26368 1.27815 1.32285 1.34252 1.39141 1.44557 1.50044 1.65143 1.72776 1.77749 5.11759 5.12123 5.14888 5.17597 5.20565 5.21431 7.37306 7.49366 22.30332 22.36567 22.40500 22.47456 22.50434 22.53663 22.55848 22.60070 22.60863 22.62419 22.62886 22.66685 22.68002 22.77944 31.48966 41.48585 41.52427 41.55179 191.60344 191.75360</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="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">S S O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">0.332507 0.049648 -0.429890 -0.244586 -0.264272 0.013536 0.311506 -0.764760 -0.562039 -0.668666 -0.559690 0.387621 0.510443 -0.418008 -0.368581 -0.261362 -0.230777 -0.227611 -0.235713 -0.659743 0.325888 0.224749 0.263441 0.242832 0.233632 0.234735 0.392329 0.249937 0.262800 0.238032 0.229872 0.225550 0.226208 0.227697 0.221306 0.236304 0.255129</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">S S O O O N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.332507 0.049648 -0.037562 -0.244586 -0.264272 0.013536 0.311506 -0.438873 -0.073848 0.042532 -0.559690 0.387621 0.510443 -0.168071 -0.105782 0.206542 -0.005227 -0.001403 -0.008016 0.052996</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">8.64855557e-01 1.13907433e+00 1.02141142e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.00234737e+02 -1.20202727e+01 1.94394975e+02 5.23914309e+00 1.63254394e+01 1.96957731e+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">-14.3301 -9.0752 -4.6379 0.0012 0.0014 0.0018 17.0751 21.0511 35.7089</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">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|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="105">16.1074 20.1836 35.4753 41.1435 60.9786 76.4163 81.5755 94.0159 154.7881 169.6889 188.5176 198.8747 208.9678 219.7974 225.4324 267.8969 274.4082 303.9338 332.4141 354.3527 363.7012 369.6272 403.1547 425.2479 437.0940 454.3286 500.8351 522.3685 534.6710 593.6267 607.4774 617.3840 637.4859 688.1320 697.3216 707.4000 739.9598 768.2822 777.2162 803.2212 814.2049 820.5256 858.5510 873.9695 905.2604 910.1371 933.0813 962.7708 971.1148 982.1560 990.3110 998.9530 1012.2815 1027.7659 1042.2515 1082.7779 1095.7399 1102.5942 1120.4099 1147.8423 1156.0346 1161.0680 1172.8890 1190.5317 1202.4615 1210.7159 1257.9205 1276.0667 1299.7039 1332.0905 1340.7579 1355.1771 1378.4102 1383.1383 1394.3385 1394.7058 1414.4733 1443.4874 1454.4052 1457.3271 1459.0205 1461.5921 1470.9764 1483.4750 1484.6981 1594.5792 1600.9078 1613.3342 2997.5111 3003.6077 3004.8312 3035.7669 3077.3081 3092.7551 3093.2065 3100.4688 3110.7909 3111.7527 3121.3557 3126.5385 3127.6394 3138.5704 3148.0083 3162.9496 3324.3430</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="105">4.4722 3.7500 5.5409 3.3480 5.1723 8.6413 5.2686 5.9751 2.2881 4.1051 4.9092 4.8137 1.4075 2.3011 1.6736 6.1448 6.9773 3.1934 6.1246 3.1518 2.7127 7.5075 2.8221 3.8814 4.0482 6.0047 4.6915 7.0995 5.8217 3.7528 6.9133 6.2797 4.6701 1.7430 2.1356 1.7607 2.3739 4.5576 2.9355 1.5043 3.4502 2.5609 1.2520 3.4571 5.9759 2.4794 1.4957 2.2352 2.1855 1.4056 5.7620 1.3290 2.7871 2.2631 2.2213 1.8536 2.1638 2.9476 2.1693 1.3948 1.8225 2.3250 1.0546 1.1518 3.5409 2.7931 1.4678 1.1192 1.7131 1.2689 1.4123 1.3427 1.2780 7.8945 1.2306 1.4730 2.3070 1.8891 1.2590 1.0979 1.1472 1.0462 1.0547 1.0650 2.1534 6.0549 7.2917 6.0162 1.0363 1.0565 1.0399 1.0599 1.1009 1.0863 1.0975 1.1029 1.1015 1.0996 1.0847 1.1067 1.0880 1.0926 1.0967 1.1017 1.0652</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="105">0.0007 0.0009 0.0041 0.0033 0.0113 0.0297 0.0207 0.0311 0.0323 0.0696 0.1028 0.1122 0.0362 0.0655 0.0501 0.2598 0.3096 0.1738 0.3987 0.2332 0.2114 0.6043 0.2702 0.4135 0.4557 0.7303 0.6933 1.1414 0.9806 0.7792 1.5031 1.4103 1.1182 0.4863 0.6119 0.5191 0.7658 1.5850 1.0448 0.5718 1.3476 1.0159 0.5437 1.5558 2.8854 1.2101 0.7672 1.2207 1.2143 0.7989 3.3294 0.7814 1.6827 1.4085 1.4217 1.2804 1.5307 2.1113 1.6044 1.0827 1.4350 1.8466 0.8548 0.9619 3.0166 2.4123 1.3684 1.0738 1.7050 1.3266 1.4958 1.4528 1.4307 8.8982 1.4096 1.6882 2.7194 2.3192 1.5691 1.3738 1.4388 1.3168 1.3445 1.3809 2.7968 9.0709 11.0106 9.2262 5.4860 5.6155 5.5319 5.7553 6.1425 6.1220 6.1867 6.2467 6.2801 6.2735 6.2265 6.3737 6.2709 6.3415 6.4033 6.4937 6.9360</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="105">0.4325 0.1309 1.1363 0.2880 1.1493 0.5710 1.5213 2.2371 0.1519 0.2515 1.3291 1.9396 1.5692 0.7295 0.3211 2.3877 2.9933 5.3412 14.8180 5.8998 3.8625 6.0387 0.0030 11.7742 3.2650 7.4776 31.9180 5.3875 0.7930 9.6847 13.2222 0.2935 53.3936 156.9409 142.2851 3.5377 22.8067 10.7284 3.8101 2.3934 8.2180 27.9906 2.8769 14.3169 54.4417 23.7028 5.0060 10.4123 15.3424 1.3416 1.1631 1.2228 80.2413 7.5592 39.9201 73.0399 42.4193 77.8263 85.2234 35.1770 40.3659 227.6399 0.1666 5.2227 96.8420 7.9387 59.5243 5.4051 129.8827 4.7007 46.4176 12.9998 63.2529 13.1031 13.4883 78.6646 163.8226 10.7441 25.4512 20.6293 31.4114 13.9782 5.8952 11.4634 23.2407 1.7194 115.2985 5.3232 12.7059 12.3819 18.6467 30.5517 6.4021 0.8521 29.7382 1.5132 9.6659 14.7371 0.7362 26.3229 3.2879 11.7722 27.6715 27.8107 129.1640</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="37">16 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="11655">0.02 -0.03 0.04 0.04 -0.04 0.00 -0.03 -0.05 0.02 -0.07 0.02 -0.05 -0.08 -0.02 0.02 0.00 -0.03 0.00 -0.01 -0.03 0.01 -0.02 0.00 0.02 0.00 -0.01 -0.03 -0.01 -0.04 0.00 0.02 -0.03 0.01 -0.06 0.00 0.00 0.05 0.02 -0.01 -0.05 -0.04 0.00 0.19 0.12 0.00 -0.13 0.02 -0.09 0.00 -0.01 0.02 0.24 0.15 0.02 0.15 0.09 0.03 -0.25 0.00 -0.07 -0.02 0.03 0.04 -0.03 -0.03 -0.04 0.00 0.02 -0.06 -0.02 -0.04 0.01 -0.01 -0.05 -0.01 0.01 -0.02 0.00 -0.05 -0.04 0.03 -0.15 -0.11 0.00 0.26 0.17 -0.01 -0.09 0.02 -0.05 -0.11 0.03 -0.18 -0.07 -0.06 0.03 0.35 0.23 0.03 0.18 0.11 0.04 -0.28 0.00 -0.11 -0.29 -0.01 -0.11 -0.27 -0.01 0.01 0.01 0.00 0.01 0.00 0.05 0.00 0.03 -0.06 0.07 0.00 -0.03 -0.04 0.03 0.00 0.15 0.01 0.01 0.01 0.02 -0.04 0.03 0.02 -0.02 0.03 0.01 0.02 0.01 0.01 -0.07 -0.02 0.00 0.02 0.01 0.02 -0.02 0.06 0.01 0.01 -0.02 0.13 0.11 -0.04 -0.09 -0.08 -0.04 -0.02 -0.02 -0.03 0.14 0.10 -0.08 -0.09 -0.09 -0.07 0.03 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                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="-0.388755"
                        y3="3.331132"
                        z3="-0.721782"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.034199"
                        y3="-1.716777"
                        z3="-1.797925"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.776966"
                        y3="-0.797019"
                        z3="-0.270505"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.62691"
                        y3="-1.430601"
                        z3="0.364127"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.305647"
                        y3="0.670198"
                        z3="-1.488745"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.51776"
                        y3="-0.413628"
                        z3="-2.165979"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.00111"
                        y3="-0.160257"
                        z3="-1.728768"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.778574"
                        y3="0.47981"
                        z3="-1.363544"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.374399"
                        y3="-0.309359"
                        z3="-3.693324"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.30136"
                        y3="1.861068"
                        z3="-1.211059"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.412517"
                        y3="-0.861674"
                        z3="-0.443029"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.216656"
                        y3="-0.162657"
                        z3="-0.048776"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.656095"
                        y3="-1.509895"
                        z3="-0.019788"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.219728"
                        y3="0.5908"
                        z3="1.153962"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.331647"
                        y3="-1.356931"
                        z3="1.010755"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.091071"
                        y3="-2.097703"
                        z3="1.189695"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.647747"
                        y3="0.001251"
                        z3="2.363875"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.085855"
                        y3="-1.343706"
                        z3="2.385721"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.236053"
                        y3="-0.320583"
                        z3="2.131606"/>
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                        id="a21"
                        x3="2.69643"
                        y3="-0.423327"
                        z3="-2.539842"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.098718"
                        y3="-0.147717"
                        z3="-2.212766"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.223554"
                        y3="1.486876"
                        z3="-1.468643"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.898791"
                        y3="-1.1557"
                        z3="-4.167476"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.688632"
                        y3="-0.363271"
                        z3="-3.980302"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.797657"
                        y3="0.641139"
                        z3="-4.060063"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.222716"
                        y3="-1.854814"
                        z3="-0.820358"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.649076"
                        y3="-2.098247"
                        z3="-0.944882"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.886763"
                        y3="1.634721"
                        z3="1.133407"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.773717"
                        y3="-2.277588"
                        z3="1.254939"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.373378"
                        y3="-1.596326"
                        z3="0.746939"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.431384"
                        y3="-3.139388"
                        z3="1.199203"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.646055"
                        y3="0.591795"
                        z3="3.28703"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.421734"
                        y3="-1.7985"
                        z3="3.324591"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.734511"
                        y3="-0.713475"
                        z3="3.036922"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.73424"
                        y3="0.620355"
                        z3="1.843089"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.184665"
                        y3="-0.105897"
                        z3="2.384594"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">294.2846999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H17NO3S2/c1-3-18-12(16)11-14(2,17)15(13(19)20-11)9-10-7-5-4-6-8-10/h4-8,11,17H,3,9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,10,16,19,17,18,14,15,9,13,8,12,11,7,6,5,3,4,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,13.3,16.1,19.1/rA:37SS1OOO1NCCCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s1s7;s6;s7;s1s2s6;s4s5s8;s9;s13;s13;s4;s14;s15;s17s18;s16;s8;s9;s9;s10;s10;s10;s3;s14;s15;s16;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
