<?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-KIMIK2150</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000118805</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-5.8611"
                        y3="0.6796"
                        z3="-0.0147"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.6931"
                        y3="2.3020"
                        z3="-0.1284"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.4969"
                        y3="0.2316"
                        z3="-1.2451"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-6.4533"
                        y3="0.3767"
                        z3="1.2790"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.3533"
                        y3="0.0830"
                        z3="-0.1009"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.7719"
                        y3="-0.4847"
                        z3="-0.0156"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.2633"
                        y3="-0.9891"
                        z3="-0.0031"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.8202"
                        y3="0.6286"
                        z3="-0.0949"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.8434"
                        y3="-0.4124"
                        z3="-0.0139"/>
                  <atom elementType="C"
                        id="a10"
                        x3="7.2374"
                        y3="0.0643"
                        z3="0.0294"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.2403"
                        y3="-1.4939"
                        z3="0.0736"/>
                  <atom elementType="C"
                        id="a12"
                        x3="8.3270"
                        y3="1.1335"
                        z3="-0.0742"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.6463"
                        y3="-0.9489"
                        z3="0.0516"/>
                  <atom elementType="C"
                        id="a14"
                        x3="9.7335"
                        y3="0.5879"
                        z3="0.1197"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.2677"
                        y3="-0.6204"
                        z3="1.2467"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.2946"
                        y3="-0.7868"
                        z3="-1.1633"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.2326"
                        y3="0.0506"
                        z3="0.0112"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.5688"
                        y3="-0.1176"
                        z3="1.2264"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.5955"
                        y3="-0.2839"
                        z3="-1.1836"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.2355"
                        y3="0.6290"
                        z3="-1.0451"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.2092"
                        y3="0.8119"
                        z3="0.7063"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.8886"
                        y3="-1.0342"
                        z3="0.9264"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.9300"
                        y3="-1.2013"
                        z3="-0.8305"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.4071"
                        y3="-1.5653"
                        z3="0.9193"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.3757"
                        y3="-1.6922"
                        z3="-0.8374"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.7196"
                        y3="1.1619"
                        z3="-1.0478"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.6472"
                        y3="1.3585"
                        z3="0.7051"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.7309"
                        y3="0.2869"
                        z3="0.8242"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.7007"
                        y3="0.1749"
                        z3="-0.9299"/>
                  <atom elementType="H"
                        id="a30"
                        x3="7.4001"
                        y3="-0.6876"
                        z3="-0.7527"/>
                  <atom elementType="H"
                        id="a31"
                        x3="7.3342"
                        y3="-0.4543"
                        z3="0.9914"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.0963"
                        y3="-2.0850"
                        z3="0.9877"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.1170"
                        y3="-2.2054"
                        z3="-0.7537"/>
                  <atom elementType="H"
                        id="a34"
                        x3="8.1454"
                        y3="1.9106"
                        z3="0.6779"/>
                  <atom elementType="H"
                        id="a35"
                        x3="8.2657"
                        y3="1.6203"
                        z3="-1.0547"/>
                  <atom elementType="H"
                        id="a36"
                        x3="10.4694"
                        y3="1.3935"
                        z3="0.0342"/>
                  <atom elementType="H"
                        id="a37"
                        x3="9.9657"
                        y3="-0.1686"
                        z3="-0.6364"/>
                  <atom elementType="H"
                        id="a38"
                        x3="9.8417"
                        y3="0.1304"
                        z3="1.1082"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.7575"
                        y3="-0.7445"
                        z3="2.1976"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.8053"
                        y3="-1.0414"
                        z3="-2.0992"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.0414"
                        y3="0.1436"
                        z3="2.1690"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.0901"
                        y3="-0.1543"
                        z3="-2.1421"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.2397"
                        y3="2.6240"
                        z3="-0.9427"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a43" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
               </bondArray>
               <formula concise="C 15 H 24 O 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.22369999999984</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/C15H24O3S/c1-2-3-4-5-6-7-8-9-14-10-12-15(13-11-14)19(16,17)18/h10-13,16H,2-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,10,8,6,5,7,9,11,15,16,18,19,13,17,2,3,4,1/E:(10,11)(12,13)(17,18)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:43SOO1O1CCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s1;s15s17;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s16;s18;s19;s2;/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-26909.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=000118805.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000118805</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">32 16 16 16 12 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 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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="43">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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="43">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 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="43">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 R39 R40 R41 R42 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 1 1 2 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">2 3 4 17 43 6 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 12 30 31 13 32 33 14 34 35 15 16 36 37 38 18 39 19 40 18 19 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.635 1.4556 1.4547 1.7459 0.9861 1.5304 1.532 1.097 1.0971 1.5312 1.0968 1.0966 1.5326 1.097 1.0968 1.5305 1.0966 1.0967 1.5335 1.0973 1.0974 1.5301 1.097 1.0972 1.5081 1.0981 1.0981 1.521 1.0966 1.0964 1.3865 1.3866 1.0945 1.0945 1.0946 1.395 1.0862 1.3949 1.0863 1.3949 1.3948 1.0863 1.0863</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="79">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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">2 2 2 3 3 4 1 6 6 6 7 7 20 5 5 5 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 12 12 30 9 9 9 13 13 32 10 10 10 14 14 34 11 11 15 12 12 12 36 36 37 13 13 18 13 13 19 1 1 18 15 15 17 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">3 4 17 4 17 17 43 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 15 16 16 36 37 38 37 38 38 18 39 39 19 40 40 18 19 19 17 41 41 17 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">106.9475 108.0766 105.2287 120.6525 108.0031 106.9481 115.3848 113.3515 109.3986 109.0992 109.0768 108.9363 106.7669 111.2244 109.412 109.5501 109.6274 109.7504 107.1875 113.2904 109.1455 109.0942 108.966 109.3171 106.8241 111.2024 109.62 109.7629 109.5623 109.4041 107.2019 112.8883 109.2329 109.1311 109.4757 109.4602 106.447 113.345 109.3987 109.0983 108.969 109.077 106.7407 113.7746 109.5401 109.5487 109.2049 109.1378 105.2871 113.5288 109.3189 109.3291 108.6568 108.9635 106.825 119.3994 119.4022 121.1983 110.3508 110.8577 110.8826 108.1887 108.1636 108.3006 119.3975 121.1308 119.4713 119.4038 121.122 119.4738 120.0162 119.9835 120.0003 119.9994 118.6721 121.3266 120.0007 118.716 121.2818</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="111">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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">3 4 17 2 2 3 3 4 4 7 7 7 20 20 20 21 21 21 6 6 6 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 32 32 33 33 10 10 10 34 34 34 35 35 35 11 11 16 16 11 11 15 15 13 13 39 39 13 13 40 40 1 1 19 19 1 1 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">2 2 2 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="111">43 43 43 18 19 18 19 18 19 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 14 34 35 14 34 35 14 34 35 15 16 15 16 15 16 36 37 38 36 37 38 36 37 38 18 39 18 39 19 40 19 40 17 41 17 41 17 42 17 42 15 41 15 41 16 42 16 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="111">-52.8708 175.8209 61.8259 89.9958 -90.0136 -156.0426 23.948 -24.7846 155.206 -179.0558 -57.7959 59.4373 58.9762 -179.764 -62.5307 -57.4847 63.7751 -178.9916 176.944 55.3428 -61.0421 -60.9087 177.4901 61.1053 55.2817 -66.3195 177.2957 178.427 -60.2699 57.2268 57.2932 178.5963 -63.907 -60.1831 61.12 178.6167 179.5621 -58.393 57.6099 -58.7361 63.3088 179.3117 57.6726 179.7175 -64.2796 178.7439 56.9189 -59.5101 57.407 -64.418 179.153 -59.846 178.329 61.9 -179.4637 58.0049 -57.0129 58.628 -63.9034 -178.9212 -57.6969 179.7717 64.7539 177.0496 55.5585 -61.0575 -60.8857 177.6233 61.0072 55.2916 -66.1994 177.1845 -90.0655 90.0038 32.6501 -147.2806 147.2578 -32.6728 179.9271 60.0855 -60.2466 -58.2126 -178.0542 61.6137 57.831 -62.0106 177.6573 -179.9324 0.2914 -0.003 -179.7792 179.9402 -0.282 0.0108 179.7886 -0.0021 -179.5027 179.7779 0.2773 -0.0135 179.5382 -179.795 -0.2433 179.9899 -0.523 -0.0007 179.4864 -179.9821 0.478 0.0085 -179.5314</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">243</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">258</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">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 13861 NPrTT= 68366 LenC2= 10167 LenP2D= 31450.</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= 246 RedAO= T EigKep= 7.03D-04 NBF= 246</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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 18 out of a maximum of 243</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="123">0.00107 0.00272 0.00328 0.00336 0.00346 0.00356 0.00358 0.00365 0.00367 0.00477 0.00624 0.01605 0.01779 0.02136 0.02152 0.02191 0.02205 0.02217 0.02249 0.02343 0.03451 0.03458 0.03459 0.03462 0.03466 0.03505 0.03539 0.04141 0.04783 0.04798 0.04804 0.04808 0.04809 0.04821 0.04877 0.05462 0.05536 0.05609 0.08319 0.08395 0.08435 0.08439 0.08451 0.08463 0.08465 0.08619 0.09178 0.10710 0.12206 0.12257 0.12271 0.12284 0.12290 0.12294 0.12299 0.12814 0.13503 0.15251 0.15815 0.15918 0.16000 0.16003 0.16005 0.16020 0.16106 0.17013 0.20119 0.21507 0.21901 0.21906 0.21909 0.21914 0.21933 0.21969 0.22087 0.22196 0.22536 0.23484 0.24799 0.25038 0.26391 0.29048 0.29181 0.29265 0.29332 0.29387 0.29411 0.29508 0.29900 0.30808 0.32441 0.33896 0.33908 0.33974 0.33985 0.34000 0.34008 0.34011 0.34012 0.34028 0.34040 0.34050 0.34057 0.34060 0.34067 0.34079 0.34248 0.34294 0.34302 0.35021 0.35239 0.35243 0.35252 0.36313 0.42514 0.42882 0.46485 0.46560 0.47697 0.49451 0.50468 0.56842 0.82074</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.10837969D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00179230 0.00000190 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000116 0.00000021 0.00000021</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="233">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 R39 R40 R41 R42 R43 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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="233">3.51723 3.05837 3.05922 3.52900 1.89281 2.92058 2.92017 2.09764 2.09765 2.92030 2.09803 2.09808 2.91849 2.09798 2.09816 2.92043 2.09810 2.09817 2.94049 2.09485 2.09523 2.92124 2.09826 2.09821 2.87001 2.09186 2.09336 2.91793 2.09634 2.09620 2.68369 2.68569 2.08929 2.09099 2.09108 2.66740 2.07092 2.66547 2.07130 2.65197 2.65340 2.06814 2.06813 1.89017 1.88976 1.67531 2.10207 1.92814 1.92895 1.87364 1.97626 1.90740 1.90651 1.90785 1.90782 1.85401 1.97711 1.90730 1.90775 1.90677 1.90688 1.85398 1.97251 1.90759 1.90809 1.90827 1.90927 1.85437 1.97833 1.90725 1.90718 1.90692 1.90635 1.85367 1.96597 1.91449 1.91448 1.90475 1.90536 1.85547 1.97784 1.90845 1.90849 1.90563 1.90569 1.85362 1.95928 1.89673 1.89381 1.92223 1.92257 1.86655 1.97206 1.90514 1.90487 1.91158 1.91230 1.85414 2.10761 2.10279 2.07236 1.94692 1.93725 1.93670 1.88125 1.88123 1.87768 2.11678 2.08545 2.08096 2.11696 2.08579 2.08043 2.06062 2.06055 2.16183 2.04924 2.12734 2.10644 2.04916 2.12772 2.10614 1.15299 -1.15359 3.14091 1.57666 -1.58517 -2.75009 0.37126 -0.37953 2.74182 3.13666 -1.01625 1.00591 1.00552 3.13579 -1.12523 -1.01605 1.11422 3.13639 3.12817 0.99889 -1.02409 -1.02412 3.12979 1.10680 0.99843 -1.13085 3.12935 3.13525 -1.01667 1.00477 1.00468 3.13594 -1.12580 -1.01671 1.11455 3.13600 3.13241 -1.02550 1.00636 -1.02188 1.10340 3.13526 1.00215 3.12743 -1.12390 3.13938 1.00923 -1.01356 1.00793 -1.12222 3.13817 -1.01287 3.14017 1.11737 3.12980 0.99927 -1.02444 0.99901 -1.13152 3.12796 -1.02219 3.13046 1.10676 3.14135 1.00990 -1.00966 -1.01012 -3.14157 1.12206 1.00954 -1.12191 -3.14147 -1.68207 1.42809 0.43389 -2.73913 2.48863 -0.68439 -3.13718 1.04771 -1.03928 -1.00934 -3.10764 1.08856 1.01801 -1.08030 3.11591 3.10023 -0.04177 -0.01048 3.13071 -3.10053 0.04449 0.01026 -3.12791 0.00463 3.12699 -3.13655 -0.01420 -0.00421 -3.12644 3.13396 0.01173 3.12180 -0.00080 0.00172 -3.12088 -3.12201 0.00047 -0.00193 3.12055</array>
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                     </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">0.000176 0.000017 0.008387 0.001792</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">-1.578962e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">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 R39 R40 R41 R42 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 1 1 2 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">2 3 4 17 43 6 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 12 30 31 13 32 33 14 34 35 15 16 36 37 38 18 39 19 40 18 19 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.8612 1.6184 1.6189 1.8675 1.0016 1.5455 1.5453 1.11 1.11 1.5454 1.1102 1.1103 1.5444 1.1102 1.1103 1.5454 1.1103 1.1103 1.556 1.1085 1.1087 1.5459 1.1104 1.1103 1.5187 1.107 1.1078 1.5441 1.1093 1.1093 1.4201 1.4212 1.1056 1.1065 1.1066 1.4115 1.0959 1.4105 1.0961 1.4034 1.4041 1.0944 1.0944</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="79">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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">2 2 2 3 3 4 1 6 6 6 7 7 20 5 5 5 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 12 12 30 9 9 9 13 13 32 10 10 10 14 14 34 11 11 15 12 12 12 36 36 37 13 13 18 13 13 19 1 1 18 15 15 17 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">3 4 17 4 17 17 43 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 15 16 16 36 37 38 37 38 38 18 39 39 19 40 40 18 19 19 17 41 41 17 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="79">108.2988 108.2755 95.988 120.4396 110.4744 110.521 107.3519 113.2314 109.2859 109.2352 109.3115 109.3102 106.227 113.2803 109.28 109.3059 109.25 109.2564 106.2254 113.0167 109.2968 109.3253 109.3359 109.3934 106.2477 113.3501 109.2774 109.2732 109.2585 109.2257 106.2075 112.642 109.6924 109.6914 109.1342 109.169 106.3106 113.3221 109.3461 109.3486 109.1847 109.1877 106.2046 112.2586 108.6748 108.5073 110.1355 110.1554 106.9457 112.9907 109.1566 109.141 109.5257 109.5667 106.2346 120.7574 120.481 118.7378 111.5501 110.9964 110.9645 107.7879 107.7868 107.5834 121.2824 119.4872 119.2304 121.2927 119.5072 119.1998 118.0648 118.0607 123.8635 117.4127 121.8877 120.6903 117.4082 121.9095 120.6729</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="110">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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="110">3 4 17 2 2 3 3 4 4 7 7 7 20 20 20 21 21 21 6 6 6 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 32 32 33 33 10 10 10 34 34 34 35 35 35 11 11 16 16 11 11 15 15 13 13 39 39 13 13 40 40 1 1 19 19 1 1 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="110">1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="110">2 2 2 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="110">43 43 43 18 19 18 19 18 19 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 14 34 35 14 34 35 14 34 35 15 16 15 16 15 16 36 37 38 36 37 38 36 37 38 18 39 18 39 19 40 19 40 17 41 17 41 17 42 17 42 15 41 15 41 16 42 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="110">66.0615 -66.0958 179.9606 90.3362 -90.8236 -157.5686 21.2716 -21.7457 157.0945 179.7174 -58.2269 57.6346 57.6118 179.6675 -64.471 -58.2154 63.8403 179.7018 179.231 57.2323 -58.6761 -58.6777 179.3236 63.4153 57.2057 -64.793 179.2986 179.6364 -58.2512 57.5692 57.5639 179.6763 -64.5033 -58.2532 63.8592 179.6796 179.4736 -58.7568 57.6603 -58.5496 63.22 179.6371 57.4189 179.1884 -64.3945 179.873 57.8246 -58.0729 57.75 -64.2984 179.8041 -58.0334 179.9183 64.0208 179.3244 57.2537 -58.6959 57.2392 -64.8315 179.2188 -58.5669 179.3623 63.4127 179.9863 57.8629 -57.8492 -57.8754 180.0013 64.2891 57.8424 -64.2809 180.0069 -96.3758 81.8235 24.8603 -156.9404 142.5878 -39.2129 -179.7469 60.0292 -59.5461 -57.8308 -178.0547 62.37 58.3274 -61.8964 178.5282 177.63 -2.3933 -0.6002 179.3765 -177.6474 2.549 0.5878 -179.2158 0.2656 179.1633 -179.7112 -0.8134 -0.2414 -179.132 179.5628 0.6722 178.8661 -0.0456 0.0986 -178.8131 -178.8779 0.0271 -0.1104</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="110">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-5.8611"
                                 y3="0.6796"
                                 z3="-0.0147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.6931"
                                 y3="2.3020"
                                 z3="-0.1284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.4969"
                                 y3="0.2316"
                                 z3="-1.2451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.4533"
                                 y3="0.3767"
                                 z3="1.2790">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.3533"
                                 y3="0.0830"
                                 z3="-0.1009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.7719"
                                 y3="-0.4847"
                                 z3="-0.0156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.2633"
                                 y3="-0.9891"
                                 z3="-0.0031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.8202"
                                 y3="0.6286"
                                 z3="-0.0949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.8434"
                                 y3="-0.4124"
                                 z3="-0.0139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="7.2374"
                                 y3="0.0643"
                                 z3="0.0294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.2403"
                                 y3="-1.4939"
                                 z3="0.0736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="8.3270"
                                 y3="1.1335"
                                 z3="-0.0742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.6463"
                                 y3="-0.9489"
                                 z3="0.0516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="9.7335"
                                 y3="0.5879"
                                 z3="0.1197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.2677"
                                 y3="-0.6204"
                                 z3="1.2467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.2946"
                                 y3="-0.7868"
                                 z3="-1.1633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.2326"
                                 y3="0.0506"
                                 z3="0.0112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.5688"
                                 y3="-0.1176"
                                 z3="1.2264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.5955"
                                 y3="-0.2839"
                                 z3="-1.1836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.2355"
                                 y3="0.6290"
                                 z3="-1.0451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.2092"
                                 y3="0.8119"
                                 z3="0.7063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.8886"
                                 y3="-1.0342"
                                 z3="0.9264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.9300"
                                 y3="-1.2013"
                                 z3="-0.8305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.4071"
                                 y3="-1.5653"
                                 z3="0.9193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.3757"
                                 y3="-1.6922"
                                 z3="-0.8374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.7196"
                                 y3="1.1619"
                                 z3="-1.0478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.6472"
                                 y3="1.3585"
                                 z3="0.7051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.7309"
                                 y3="0.2869"
                                 z3="0.8242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.7007"
                                 y3="0.1749"
                                 z3="-0.9299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.4001"
                                 y3="-0.6876"
                                 z3="-0.7527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.3342"
                                 y3="-0.4543"
                                 z3="0.9914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.0963"
                                 y3="-2.0850"
                                 z3="0.9877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.1170"
                                 y3="-2.2054"
                                 z3="-0.7537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="8.1454"
                                 y3="1.9106"
                                 z3="0.6779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="8.2657"
                                 y3="1.6203"
                                 z3="-1.0547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="10.4694"
                                 y3="1.3935"
                                 z3="0.0342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="9.9657"
                                 y3="-0.1686"
                                 z3="-0.6364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="9.8417"
                                 y3="0.1304"
                                 z3="1.1082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.7575"
                                 y3="-0.7445"
                                 z3="2.1976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.8053"
                                 y3="-1.0414"
                                 z3="-2.0992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.0414"
                                 y3="0.1436"
                                 z3="2.1690">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.0901"
                                 y3="-0.1543"
                                 z3="-2.1421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.2397"
                                 y3="2.6240"
                                 z3="-0.9427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 24 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.22369999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H24O3S/c1-2-3-4-5-6-7-8-9-14-10-12-15(13-11-14)19(16,17)18/h10-13,16H,2-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,10,8,6,5,7,9,11,15,16,18,19,13,17,2,3,4,1/E:(10,11)(12,13)(17,18)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:43SOO1O1CCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s1;s15s17;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s16;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 1.635033 0.000000 1.455620 2.485894 0.000000 1.454685 2.503090 2.528643 0.000000 9.234096 9.314616 9.917546 9.907562 0.000000 10.696555 10.830265 11.358284 11.332392 1.530355 0.000000 8.294008 8.611117 8.931617 8.915621 1.532013 2.558838 0.000000 11.681687 11.634323 12.377056 12.352727 2.526522 1.531228 3.908570 0.000000 6.792848 7.078623 7.470649 7.452255 2.559802 3.929166 1.532585 5.085153 0.000000 13.113018 13.123644 13.794323 13.751159 3.886330 2.526285 5.084523 1.530471 6.411892 0.000000 6.027047 6.647006 6.622791 6.599508 3.928234 5.113569 2.555136 6.423633 1.533527 7.638451 0.000000 14.195483 14.068814 14.897397 14.861398 5.083498 3.906500 6.424869 2.557225 7.641840 1.530082 8.962349 0.000000 4.518954 5.193972 5.157842 5.135268 5.107257 6.435316 3.910189 7.632732 2.547691 8.941319 1.508093 10.189157 0.000000 15.595449 15.523520 16.291578 16.229636 6.403947 5.078016 7.635830 3.919391 8.947197 2.552024 10.188852 1.521026 11.483303 0.000000 4.024134 4.707939 4.982078 4.302848 5.822924 7.153166 4.714647 8.293010 3.363231 9.607162 2.499903 10.819825 1.386475 12.114410 0.000000 4.023622 4.707601 4.324714 4.961184 5.812402 7.165466 4.707594 8.306312 3.362787 9.643958 2.500012 10.848598 1.386561 12.174197 2.415888 0.000000 1.745945 2.687257 2.595786 2.577822 7.586797 9.020437 6.578594 10.069962 5.097134 11.470023 4.281102 12.606487 2.773009 13.976853 2.416099 2.415892 0.000000 2.725894 3.493222 3.847600 2.927019 7.051059 8.440652 6.023668 9.510834 4.592685 10.873815 3.781807 12.031910 2.401504 13.366888 1.395020 2.789638 1.394859 0.000000 2.725363 3.492886 2.947481 3.829858 7.042207 8.450913 6.018008 9.522254 4.592226 10.906160 3.781801 12.057603 2.401525 13.420912 2.789739 1.394870 1.394752 2.415878 0.000000 9.154912 9.130124 9.742563 9.966842 1.097044 2.158871 2.156197 2.753825 2.805357 4.181942 4.223669 5.207738 5.246379 6.601701 6.090859 5.709682 7.564578 7.212186 6.893122 0.000000 9.099873 9.064660 9.917313 9.689236 1.097102 2.155074 2.154432 2.737305 2.759458 4.152529 4.197151 5.186953 5.206239 6.554446 5.686822 6.028521 7.512864 6.861178 7.146778 1.761121 0.000000 10.926062 11.145188 11.659643 11.434757 2.158849 1.096783 2.785355 2.162368 4.199338 2.743752 5.219598 4.186015 6.593745 5.172526 7.175406 7.485079 9.230963 8.512213 8.774680 3.063623 2.505377 0.000000 10.984132 11.207868 11.523851 11.684160 2.160492 1.096619 2.800162 2.163815 4.241403 2.768622 5.256902 4.190810 6.639995 5.213226 7.513926 7.244129 9.285955 8.811064 8.581984 2.503474 3.062006 1.765314 0.000000 8.618298 9.036975 9.337810 9.077854 2.157080 2.762972 1.097045 4.182230 2.155272 5.174874 2.780114 6.581472 4.190812 7.678005 4.780563 5.200891 6.893576 6.156422 6.488095 3.059423 2.517899 2.537708 3.091815 0.000000 8.610874 9.031160 9.087918 9.311860 2.156263 2.806276 1.096832 4.219242 2.159626 5.241446 2.777175 6.632121 4.185606 7.762224 5.201287 4.768402 6.886734 6.486580 6.144786 2.484022 3.057491 3.139844 2.601053 1.761557 0.000000 11.636689 11.506296 12.253459 12.418133 2.767674 2.162143 4.202881 1.096607 5.227303 2.160741 6.620515 2.783386 7.740842 4.219470 8.499311 8.248526 10.069893 9.647978 9.427612 2.540619 3.082446 3.067716 2.501080 4.720144 4.401343 0.000000 11.550757 11.409966 12.351208 12.153822 2.745635 2.164011 4.178942 1.096669 5.170062 2.158764 6.572491 2.799868 7.677649 4.199329 8.176492 8.435960 9.990123 9.348009 9.575603 3.067844 2.498523 2.519814 3.070019 4.369524 4.731679 1.765376 0.000000 6.656758 6.799695 7.518388 7.199141 2.788255 4.198846 2.158900 5.182902 1.097310 6.558643 2.162840 7.695751 2.788403 9.035139 3.161218 3.775796 5.035190 4.337373 4.803625 3.143936 2.536039 4.363739 4.752390 2.499867 3.063188 5.399735 5.033142 0.000000 6.644511 6.785841 7.204721 7.489972 2.780643 4.224415 2.157678 5.206952 1.097425 6.607642 2.162727 7.733795 2.781129 9.102950 3.765832 3.154547 5.023800 4.792058 4.328071 2.577729 3.061942 4.737750 4.448684 3.059352 2.510029 5.116388 5.342471 1.757931 0.000000 13.351903 13.444677 13.936068 14.041981 4.170762 2.737137 5.199954 2.158974 6.603929 1.097044 7.727134 2.153117 9.085842 2.798703 9.872612 9.703898 11.681104 11.160578 11.011443 4.377537 4.684103 3.040911 2.524150 5.338164 5.124548 2.516310 3.063391 6.922030 6.757016 0.000000 13.282090 13.362698 14.027534 13.815514 4.162857 2.753244 5.195100 2.155207 6.568323 1.097160 7.700401 2.154591 9.043077 2.757296 9.606729 9.872542 11.619233 10.910729 11.145313 4.703213 4.324369 2.514253 3.107653 5.051320 5.428041 3.062250 2.492826 6.646872 6.934739 1.760868 0.000000 6.471533 7.198307 7.163778 6.823216 4.217228 5.221776 2.783953 6.598532 2.164216 7.702012 1.098050 9.079557 2.137640 10.223639 2.631941 3.338360 4.756398 3.998237 4.494764 4.753837 4.404265 5.094818 5.417607 2.557690 3.097752 6.964935 6.702637 2.517320 3.069128 7.821620 7.607334 0.000000 6.470242 7.197260 6.847158 7.137773 4.207838 5.235164 2.776439 6.611801 2.164375 7.736406 1.098117 9.105554 2.136834 10.276074 3.337564 2.630996 4.755289 4.493843 3.997116 4.399772 4.722214 5.408371 5.146487 3.095115 2.546357 6.744709 6.932206 3.069245 2.522996 7.668801 7.850612 1.745680 0.000000 14.077539 13.867494 14.863173 14.691365 5.187569 4.195105 6.593263 2.765375 7.693772 2.157276 9.070599 1.096594 10.219901 2.140837 10.731363 10.938902 12.534711 11.901131 12.088414 5.358950 5.057076 4.397766 4.722075 6.713288 6.968912 3.069706 2.558624 7.591615 7.811609 3.058224 2.519738 9.164410 9.341209 0.000000 14.196232 14.006100 14.828995 14.954653 5.234950 4.209203 6.629000 2.808052 7.765673 2.157269 9.128162 1.096409 10.299147 2.144645 11.012252 10.831706 12.641503 12.176991 12.013770 5.126956 5.415055 4.730320 4.374767 6.954705 6.761063 2.587045 3.165751 7.879177 7.702855 2.483318 3.059115 9.371429 9.219341 1.760866 0.000000 16.346170 16.188830 17.054089 16.998858 7.237026 5.999302 8.545072 4.713470 9.794053 3.494656 11.092173 2.160840 12.340070 1.094464 12.952207 13.004131 14.763222 14.169539 14.216825 7.353819 7.314402 6.151022 6.177835 8.633573 8.705700 4.876983 4.868772 9.832957 9.891510 3.790883 3.762988 11.164369 11.209136 2.466317 2.468488 0.000000 15.861701 15.860641 16.478710 16.539337 6.638817 5.240312 7.771824 4.256045 9.146765 2.818005 10.316150 2.167227 11.658506 1.094484 12.385728 12.287178 14.214751 13.662186 13.572725 6.789609 6.958054 5.382244 5.144164 7.842411 7.744021 4.468651 4.772955 9.360682 9.276010 2.620151 3.107435 10.370831 10.287038 3.060057 2.503026 1.773013 0.000000 15.752475 15.734517 16.507517 16.297756 6.600265 5.229163 7.740828 4.227069 9.084225 2.819673 10.264281 2.167624 11.586865 1.094598 12.133444 12.381064 14.117213 13.413314 13.637534 6.966145 6.679523 5.091419 5.445804 7.627867 7.927697 4.764875 4.389140 9.116569 9.365560 3.177024 2.577416 10.182650 10.397035 2.496338 3.062958 1.772824 1.774375 0.000000 4.874614 5.493668 5.938591 4.914413 5.664639 6.899189 4.590179 8.035079 3.430117 9.287813 2.715672 10.506431 2.158578 11.753129 1.086239 3.403809 3.396859 2.148730 3.875940 6.109964 5.414283 6.772778 7.355319 4.433019 5.214662 8.371022 7.840902 3.023599 4.082805 9.621286 9.175955 2.453647 3.679082 10.364674 10.799735 12.599541 12.074628 11.683051 0.000000 4.874063 5.493393 4.935699 5.918374 5.645231 6.921767 4.577104 8.059427 3.429246 9.355423 2.715703 10.559087 2.158652 11.862632 3.403836 1.086345 3.396769 3.875946 2.148708 5.413966 6.037447 7.345924 6.855613 5.208659 4.415477 7.911011 8.316452 4.091816 3.021040 9.310082 9.665762 3.679502 2.452677 10.744441 10.469034 12.694424 11.893612 12.137262 4.307311 0.000000 2.892603 3.558771 4.206341 2.581414 7.735484 9.101730 6.763895 10.129740 5.379169 11.480222 4.639016 12.609091 3.378379 13.933589 2.140174 3.875716 2.168250 1.086311 3.409034 7.969901 7.426797 9.092644 9.554673 6.787138 7.320367 10.327723 9.873599 4.960229 5.664951 11.837869 11.452009 4.682514 5.427789 12.404183 12.807716 14.720154 14.288687 13.923575 2.450661 4.962046 0.000000 2.890962 3.557809 2.597348 4.191730 7.721853 9.119551 6.755583 10.149779 5.379152 11.535833 4.639484 12.653814 3.378738 14.027064 3.875868 2.140543 2.167716 3.408796 1.086346 7.448583 7.894726 9.529269 9.174896 7.319611 6.773031 9.957916 10.257199 5.677643 4.952733 11.586179 11.850040 5.428968 4.681900 12.724923 12.529862 14.802399 14.136225 14.308758 4.962092 2.451346 4.321655 0.000000 2.242323 0.986073 2.719481 3.385134 9.000275 10.524052 8.380474 11.270394 6.861960 12.774000 6.556216 13.675936 5.163988 15.148304 4.914508 4.511744 2.923451 3.874696 3.349225 8.707441 8.796978 10.929704 10.865924 8.915763 8.754141 11.056900 11.083381 6.650717 6.425465 13.067798 13.088913 7.235723 7.042789 13.501710 13.543108 15.787472 15.462750 15.423127 5.773560 5.154392 4.155837 3.237142 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3116627 0.0631620 0.0625775</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-9.93993 -9.93755 -9.93690 -9.92860 -9.92753 -9.90935 -9.90274 -9.89425 -9.88961 -9.88699 -9.88457 -9.88329 -9.88226 -9.87525 -7.95103 -5.97027 -5.96917 -5.96612 -1.11574 -0.98406 -0.97369 -0.82860 -0.76401 -0.74214 -0.72442 -0.71404 -0.69975 -0.67067 -0.64248 -0.61486 -0.58866 -0.58714 -0.55975 -0.53908 -0.53279 -0.52186 -0.51397 -0.47016 -0.46167 -0.44136 -0.44042 -0.42587 -0.42455 -0.41814 -0.40860 -0.39566 -0.39534 -0.38432 -0.37790 -0.37325 -0.36575 -0.35543 -0.35056 -0.34132 -0.33349 -0.32846 -0.31936 -0.31104 -0.30637 -0.30404 -0.30038 -0.29263 -0.29165 -0.28321 -0.28262 -0.27654 -0.27625 -0.27049 -0.26397 -0.25935 -0.25806 -0.24769</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="169">-0.08048 -0.06625 -0.02912 0.03001 0.03879 0.06411 0.07377 0.07695 0.08116 0.08611 0.08766 0.09040 0.10080 0.10452 0.11569 0.12344 0.12393 0.13157 0.13611 0.14443 0.15158 0.15406 0.15704 0.16318 0.16466 0.17078 0.17476 0.17720 0.18010 0.18239 0.18598 0.19659 0.20108 0.20404 0.20797 0.21087 0.22576 0.23001 0.23494 0.24015 0.24310 0.24714 0.26719 0.27295 0.27674 0.28028 0.28277 0.29146 0.29553 0.30087 0.30199 0.30430 0.31965 0.32230 0.32868 0.33210 0.33406 0.33935 0.35764 0.35938 0.36459 0.37863 0.37886 0.38250 0.38746 0.38933 0.39943 0.40530 0.41805 0.42837 0.43165 0.44191 0.44330 0.44494 0.45887 0.48199 0.49538 0.49997 0.50726 0.51424 0.52055 0.53086 0.54037 0.54440 0.55713 0.57458 0.58087 0.58875 0.59692 0.61691 0.63053 0.64104 0.66413 0.67398 0.70094 0.70797 0.72382 0.73891 0.75884 0.77142 0.80529 0.81264 0.84181 0.84417 0.85635 0.86351 0.88278 0.90328 0.91628 0.93971 0.94913 0.95873 0.96986 0.97463 0.97795 0.98735 1.00756 1.01670 1.02042 1.02350 1.03106 1.04357 1.07417 1.09158 1.09253 1.12143 1.12892 1.16183 1.16645 1.17254 1.18108 1.18348 1.19614 1.19821 1.20235 1.22903 1.30305 1.33536 1.36650 1.38403 1.40031 1.43055 1.46990 1.49402 1.52872 1.66960 5.01055 5.05048 5.14615 7.31942 22.31193 22.48863 22.52232 22.55214 22.55382 22.58746 22.61566 22.63562 22.65812 22.67714 22.68332 22.69393 22.69488 22.70300 22.78474 41.41068 41.50677 41.53218 191.57285</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="246">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.4366 7.4201 -4.4614</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-45.4457 20.8613 24.5844 -1.4366 7.4201 -4.4614</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">504.4473 -12.1209 1.4078 2.7958 -4.8168 -39.4970 20.8040 -6.3647 -13.5973 26.9089</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-24896.5711 -743.4207 -511.9493 235.8438 133.4210 47.1062 -30.8591 -5.7955 -0.7880 -3612.8147 -3670.9183 -198.0344 -131.1561 65.8671 3.0317</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-5.932241"
                                 y3="0.743546"
                                 z3="-0.201046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.411015"
                                 y3="2.530312"
                                 z3="-0.202078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.59168"
                                 y3="0.405765"
                                 z3="-1.639907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.751695"
                                 y3="0.454568"
                                 z3="1.164872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.363832"
                                 y3="0.058611"
                                 z3="-0.046587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.807558"
                                 y3="-0.479676"
                                 z3="0.073796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.288547"
                                 y3="-1.039737"
                                 z3="0.112527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.883977"
                                 y3="0.616652"
                                 z3="-0.092057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.847614"
                                 y3="-0.493463"
                                 z3="0.010221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="7.328101"
                                 y3="0.081664"
                                 z3="0.036906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.227648"
                                 y3="-1.608394"
                                 z3="0.158573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="8.404401"
                                 y3="1.178317"
                                 z3="-0.132203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.641136"
                                 y3="-1.059465"
                                 z3="0.073043">
                              <property dictRef="g:atomicType">
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                                 id="a14"
                                 x3="9.844082"
                                 y3="0.635625"
                                 z3="-0.001632">
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                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.374358"
                                 y3="-0.754655"
                                 z3="1.250452">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.240655"
                                 y3="-0.805483"
                                 z3="-1.190248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.206932"
                                 y3="0.037378"
                                 z3="-0.091253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.669714"
                                 y3="-0.197873"
                                 z3="1.183688">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.533397"
                                 y3="-0.250022"
                                 z3="-1.289294">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.238575"
                                 y3="0.555022"
                                 z3="-1.03149">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.201607"
                                 y3="0.844909"
                                 z3="0.719951">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.9345"
                                 y3="-0.970866"
                                 z3="1.061331">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a23"
                                 x3="4.969396"
                                 y3="-1.270087"
                                 z3="-0.688918">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a24"
                                 x3="2.421681"
                                 y3="-1.544287"
                                 z3="1.092451">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a25"
                                 x3="2.442887"
                                 y3="-1.820007"
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                           <atom elementType="H"
                                 id="a26"
                                 x3="5.76111"
                                 y3="1.10421"
                                 z3="-1.081947">
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.718896"
                                 y3="1.410124"
                                 z3="0.66684">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.683464"
                                 y3="0.275895"
                                 z3="0.791259">
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                           </atom>
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                                 id="a29"
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                                 y3="0.017608"
                                 z3="-0.964062">
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                           <atom elementType="H"
                                 id="a30"
                                 x3="7.494907"
                                 y3="-0.713145"
                                 z3="-0.720284">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.453669"
                                 y3="-0.403165"
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.075768"
                                 y3="-2.120543"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.062829"
                                 y3="-2.363671"
                                 z3="-0.634852">
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                           <atom elementType="H"
                                 id="a34"
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                                 y3="1.972114"
                                 z3="0.6245">
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                           </atom>
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                                 id="a35"
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                                 y3="1.662223"
                                 z3="-1.122334">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="10.593563"
                                 y3="1.439473"
                                 z3="-0.121913">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="10.048521"
                                 y3="-0.134754"
                                 z3="-0.769143">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="10.003454"
                                 y3="0.170446"
                                 z3="0.989664">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.927924"
                                 y3="-0.955124"
                                 z3="2.230999">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.691166"
                                 y3="-1.047996"
                                 z3="-2.107117">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.248868"
                                 y3="0.028371"
                                 z3="2.084321">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.01021"
                                 y3="-0.063232"
                                 z3="-2.256496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.243524"
                                 y3="3.084313"
                                 z3="-0.259361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 24 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.22369999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H24O3S/c1-2-3-4-5-6-7-8-9-14-10-12-15(13-11-14)19(16,17)18/h10-13,16H,2-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,10,8,6,5,7,9,11,15,16,18,19,13,17,2,3,4,1/E:(10,11)(12,13)(17,18)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:43SOO1O1CCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s1;s15s17;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s16;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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7.813882 1.107759 9.191970 2.166361 10.370325 3.389169 2.734838 4.820179 4.583382 4.115902 4.424405 4.773575 5.458043 5.149964 3.134926 2.564162 6.792964 7.025971 3.091610 2.525136 7.736337 7.943925 1.779696 0.000000 14.246672 13.684741 15.082458 15.075339 5.278527 4.251810 6.687405 2.808737 7.814366 2.178478 9.202879 1.109336 10.347882 2.181719 10.974289 10.990747 12.614086 12.116074 12.130561 5.453257 5.161222 4.445295 4.787101 6.812183 7.043522 3.129998 2.580724 7.743763 7.937416 3.093583 2.533530 9.279605 9.448685 0.000000 14.269848 13.747518 14.931813 15.250791 5.280107 4.250131 6.685885 2.808354 7.819388 2.178219 9.202532 1.109260 10.355151 2.182191 11.178004 10.804623 12.632539 12.309738 11.966524 5.160589 5.462007 4.783481 4.442328 7.034590 6.810891 2.578489 3.132823 7.953824 7.746305 2.533283 3.093376 9.442569 9.274575 1.774579 0.000000 16.540640 16.041909 17.283097 17.420788 7.360806 6.099122 8.670336 4.781017 9.936660 3.540073 11.245744 2.204709 12.488817 1.105604 13.223636 13.072808 14.866790 14.416191 14.275439 7.463607 7.463462 6.263769 6.268530 8.783915 8.794861 4.938286 4.938155 10.019874 10.020650 3.820141 3.817883 11.316841 11.326328 2.528373 2.532094 0.000000 16.014959 15.697815 16.671734 16.921436 6.726407 5.319513 7.862159 4.285614 9.240821 2.845565 10.422664 2.198404 11.756379 1.106504 12.601229 12.314668 14.272600 13.856678 13.592364 6.849817 7.075124 5.495720 5.205087 7.976278 7.790840 4.473788 4.816051 9.503041 9.341681 2.618753 3.167733 10.490194 10.354975 3.108303 2.547158 1.787223 0.000000 15.990392 15.639535 16.803824 16.758474 6.720931 5.315902 7.858353 4.282442 9.231982 2.841328 10.417794 2.198036 11.745184 1.106552 12.415074 12.474881 14.252058 13.679504 13.733782 7.070824 6.840525 5.196348 5.498592 7.773941 7.990779 4.812585 4.471963 9.322699 9.497711 3.161876 2.613789 10.337239 10.506705 2.549224 3.108462 1.787250 1.785659 0.000000 4.983460 5.495457 6.211807 5.137376 5.849593 7.088462 4.719503 8.300173 3.584494 9.568854 2.759104 10.811717 2.179428 12.086987 1.095885 3.438767 3.401734 2.168899 3.932832 6.294210 5.642293 6.961410 7.496542 4.534586 5.312465 8.621932 8.155664 3.226082 4.256041 9.877164 9.474518 2.450519 3.698065 10.699624 11.057112 12.963716 12.373726 12.048469 0.000000 4.982917 5.501885 5.132909 6.210683 5.569862 6.878428 4.556863 8.013383 3.352019 9.339172 2.754865 10.525075 2.180764 11.846079 3.438905 1.096084 3.401591 3.932780 2.167814 5.294240 5.959415 7.344689 6.813493 5.234411 4.446835 7.824281 8.285300 3.973932 2.865004 9.296202 9.688752 3.771812 2.559305 10.731162 10.377994 12.690276 11.850926 12.158897 4.345565 0.000000 2.927135 3.583003 4.416001 2.700218 7.905370 9.290810 6.911339 10.380618 5.527054 11.756740 4.749496 12.897308 3.468269 14.259425 2.195963 3.930780 2.175997 1.094415 3.459866 8.126957 7.618255 9.294042 9.713559 6.924831 7.465866 10.553783 10.162421 5.105014 5.821020 12.096772 11.758048 4.790295 5.535222 12.720627 13.033756 15.071709 14.580267 14.295004 2.524986 5.026784 0.000000 2.927451 3.592959 2.695205 4.414705 7.699028 9.129990 6.800013 10.150960 5.377878 11.568837 4.746353 12.656091 3.468681 14.053976 3.931000 2.195256 2.176488 3.459615 1.094405 7.377518 7.854570 9.583299 9.194951 7.401230 6.875368 9.910660 10.265095 5.606639 4.894733 11.625406 11.929925 5.582825 4.848048 12.745393 12.460651 14.835254 14.137372 14.386624 5.026828 2.523894 4.348337 0.000000 2.362093 1.001634 3.033437 3.033519 10.074792 11.616343 9.483793 12.377142 7.947163 13.902974 7.641135 14.771956 6.201884 16.274937 5.655763 5.658625 3.668757 4.413574 4.418522 9.843968 9.756253 11.963984 12.036399 9.916508 9.983403 12.194618 12.114465 7.548124 7.632458 14.261053 14.192694 8.188823 8.247576 14.550373 14.616658 16.917798 16.614843 16.553398 6.414308 6.419825 4.337082 4.345490 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1445102 0.0617867 0.0609904</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= 223 223 223 223 223 MxSgAt= 43 MxSgA2= 43.</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 13861 NPrTT= 68366 LenC2= 10070 LenP2D= 30976.</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= 246 RedAO= T EigKep= 8.26D-04 NBF= 246</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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= 223 223 223 223 223 MxSgAt= 43 MxSgA2= 43.</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">-1207.57228029649</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1207.60216951913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029889222643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.12979779272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.527628273590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.22654754654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.096749753815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.33579734776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.109249801222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.34245286460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006655516836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.34338681640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000933951806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.34382108709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000434270688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.34383858166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017494571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.34390376643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065184773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.34390319451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000571929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.34390425751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001063005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.34390428995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.34390434599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.34390435300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.34390435313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.34390435315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.34390435315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-1208.34390435</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">1.205379628815e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.763457455710e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.884273713760e+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=469256871.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      204612 IEndB=      204612 NGot=  2818572288 MDV=  2356849906</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2356849906 LenY=  2356788949</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=  30381 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">3.01549503e+00 6.21058091e-03 -5.64517324e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="43">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="43">16 8 8 8 6 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 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.080238955 -0.001636381 -0.001802373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009572289 0.087305150 0.006980260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.075575268 -0.050860193 -0.144192240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.069552901 -0.022014482 0.144899261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003660453 -0.004990385 0.000822952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004776159 0.008342648 -0.000805139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001165385 0.002167171 0.000286871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004349138 -0.008802375 0.000359288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002842521 0.000629944 -0.000838711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002106741 0.005353527 -0.000447773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001419123 -0.006795622 0.000389417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002356367 0.000430466 0.000298937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034082445 -0.014302095 0.000599096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002932823 0.000110240 -0.000224767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011048382 0.005485627 0.009747114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010442412 0.003926172 -0.010634825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.045366316 -0.010493786 0.000289169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003162437 0.004234829 0.015975306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003305837 0.003254510 -0.015993489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000612126 0.004808212 -0.006484142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000782752 0.006132406 0.005441207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001339161 -0.004506658 0.006375038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001748758 -0.005763089 -0.005321872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001374848 -0.005163638 0.006436215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000723212 -0.006255480 -0.005664223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001143569 0.004608339 -0.006564752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001726674 0.005767296 0.005231994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001356440 0.005024824 0.005399201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001806753 0.004294512 -0.005972831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001071027 -0.006350206 -0.005259470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000884359 -0.004549818 0.006804425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002589850 -0.001861174 0.006252854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002469354 -0.002810396 -0.005985085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002767326 0.006502292 0.004624124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001798415 0.004569590 -0.006748899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006660819 0.003796703 -0.000224867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002833953 -0.005683449 -0.004465597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001830455 -0.003749064 0.006316760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003491965 -0.001644118 0.004355351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003388087 -0.002360474 -0.004159696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006812264 0.001509133 0.003332683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006745824 -0.000024475 -0.004140398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000119793 0.002363769 -0.005286374</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.144899261</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.024265571</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">-1208.42338102944</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.42345802732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000076997881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.42345313430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004893016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.42345857031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005436009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.42387335053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000414780223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.42387215630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001194236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.42387359932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001443026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.42387353665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000062671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.42387369678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000160122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.42387370103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.42387370180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.42387370186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.42387370188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-1208.42387370</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.203180293280e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.676326763416e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.842634207349e+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=469256871.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      204612 IEndB=      204612 NGot=  2818572288 MDV=  2356849906</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2356849906 LenY=  2356788949</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=  30381 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="246">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="246">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="246">-88.319943 -18.801778 -18.784020 -18.783979 -9.971588 -9.945175 -9.944611 -9.944559 -9.934760 -9.934651 -9.916212 -9.906554 -9.899110 -9.894201 -9.891193 -9.888987 -9.888795 -9.887322 -9.880225 -7.910479 -5.930072 -5.929171 -5.927583 -1.002807 -0.917138 -0.899730 -0.818174 -0.753535 -0.732959 -0.715819 -0.710418 -0.691866 -0.664474 -0.637202 -0.605684 -0.584018 -0.568591 -0.544012 -0.529954 -0.517636 -0.511577 -0.498046 -0.475932 -0.455783 -0.440093 -0.433426 -0.418449 -0.417568 -0.410582 -0.407653 -0.391608 -0.388307 -0.379975 -0.371112 -0.366601 -0.362830 -0.352083 -0.348841 -0.339620 -0.331831 -0.326862 -0.313675 -0.305947 -0.305666 -0.291927 -0.290446 -0.285671 -0.280779 -0.280148 -0.275805 -0.274220 -0.267361 -0.263827 -0.259836 -0.255485 -0.246993 -0.245869 -0.120304 -0.085765 -0.068132 -0.037704 -0.001797 0.012781 0.049556 0.065761 0.073926 0.078407 0.081711 0.085719 0.090646 0.101269 0.112167 0.119529 0.122452 0.129413 0.134540 0.140344 0.147306 0.147595 0.148757 0.153089 0.160650 0.165735 0.166843 0.170350 0.175948 0.179618 0.183137 0.189012 0.193157 0.198646 0.201026 0.202900 0.223299 0.223852 0.231503 0.233435 0.238232 0.243899 0.264609 0.266322 0.274284 0.277673 0.281971 0.289786 0.292199 0.296703 0.300143 0.305940 0.314318 0.319378 0.323794 0.325000 0.327287 0.335191 0.351681 0.352343 0.359276 0.369912 0.374255 0.374593 0.384691 0.388041 0.395628 0.399652 0.409296 0.423430 0.429777 0.434774 0.439829 0.441389 0.453744 0.479351 0.489930 0.491125 0.499398 0.508244 0.514387 0.522902 0.529944 0.541811 0.550920 0.567139 0.575477 0.594090 0.594732 0.598174 0.612153 0.628390 0.668668 0.681657 0.705410 0.707640 0.726331 0.735773 0.762310 0.783801 0.792723 0.793737 0.812485 0.827651 0.836062 0.855483 0.869938 0.882414 0.908376 0.935987 0.949377 0.957595 0.966837 0.970924 0.978544 0.987163 0.997171 1.007360 1.014461 1.020253 1.029116 1.035858 1.067199 1.080084 1.083315 1.112475 1.117794 1.149311 1.150459 1.153682 1.167374 1.170876 1.179456 1.183351 1.186795 1.216848 1.289411 1.298173 1.303488 1.348399 1.368187 1.382595 1.418029 1.464732 1.541662 1.589365 5.008454 5.049565 5.079958 7.309309 22.303483 22.479729 22.511032 22.545377 22.548914 22.582832 22.605863 22.625354 22.648238 22.662624 22.670282 22.682348 22.684103 22.687341 22.754856 41.354028 41.407904 41.449027 191.541417</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="246">121.098360 29.119389 29.118423 29.118446 15.952966 15.955543 15.954053 15.954827 15.954484 15.954720 15.956632 15.958046 15.958054 15.958088 15.958138 15.958934 15.958181 15.958263 15.957723 18.407924 17.470608 17.476551 17.477046 2.582083 2.776163 2.869040 1.533076 1.531443 1.412534 1.460913 1.624820 1.548142 1.750224 1.897504 1.697143 1.461398 1.603629 1.509134 1.276036 1.238743 1.214405 1.608908 2.269240 1.282686 1.532200 0.941650 1.165583 1.389441 2.001487 1.346877 1.031561 1.048828 1.365033 1.234473 1.847260 1.042403 1.092835 1.476050 1.213059 1.191212 1.191047 1.321510 1.214443 1.181439 1.185861 1.064797 2.180634 1.174220 1.044028 2.224358 1.013833 1.688188 1.935223 1.761696 1.748462 1.481619 2.476174 3.297279 2.235966 1.405064 2.580298 2.822546 3.028606 1.486745 1.644828 0.990432 1.128015 1.126408 1.014998 1.010723 1.078840 1.071967 1.150609 1.183279 1.103022 1.238038 1.116361 1.380777 1.286266 1.318464 0.956310 1.133063 1.187294 1.317547 1.340896 0.955138 0.950781 1.065700 1.146137 1.089364 1.255909 1.217431 1.176712 1.420954 1.358193 1.329094 1.253848 1.638603 1.389956 1.441365 1.292986 1.353744 1.251732 1.155328 1.468300 1.572926 1.733175 1.166093 1.082675 1.460386 1.508205 2.026413 1.366240 1.573370 1.807072 1.784358 1.444080 1.948968 1.736978 2.168854 1.796090 1.652804 1.718747 2.201500 2.013316 2.009035 2.183573 1.930976 2.403945 1.662179 2.076304 2.229887 2.305644 1.860849 2.186506 2.682150 2.568677 2.303091 1.994875 2.381722 1.837446 1.501682 2.486104 2.276327 2.497136 2.382452 3.293212 2.486397 2.157161 1.719003 2.233391 2.646402 2.483686 2.304469 2.556378 1.975251 2.332627 2.671689 2.538238 2.840997 2.501257 3.073807 2.825672 2.980505 2.905882 3.050814 3.079528 3.143828 3.194329 2.563380 3.063418 3.071380 3.009205 2.974916 3.008881 3.064982 2.894740 2.848961 2.637804 2.997190 2.622950 2.578189 2.581391 2.600581 2.540917 2.612237 2.637793 2.578572 2.581549 2.683029 2.689704 2.628264 2.601629 2.954226 4.390869 2.846868 3.143863 2.767209 4.529159 2.856221 2.885265 2.831690 4.784837 13.805737 13.879697 13.877906 29.711773 57.405857 57.416322 57.413115 57.407809 57.415884 57.413411 57.406693 57.402622 57.394715 57.380422 57.377231 57.382176 57.392802 57.371414 57.384012 105.861235 105.855921 105.853017 495.324047</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.203180293280D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8178S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-28T14:15:41.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">S O O O C 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 H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">1.178604 -0.584265 -0.543758 -0.527619 -0.399203 -0.396716 -0.378494 -0.388051 -0.397886 -0.362040 -0.575583 -0.370400 0.552373 -0.699820 -0.407305 -0.408992 -0.214350 -0.219081 -0.233202 0.203043 0.200467 0.200904 0.203213 0.200484 0.202063 0.199366 0.199190 0.216324 0.214219 0.194611 0.192216 0.216925 0.215983 0.198760 0.200252 0.218274 0.211384 0.211513 0.258810 0.258028 0.282384 0.279970 0.397405</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-9.94517 -9.94461 -9.94456 -9.93476 -9.93465 -9.91621 -9.90655 -9.89911 -9.89420 -9.89119 -9.88899 -9.88880 -9.88732 -9.88022 -7.91048 -5.93007 -5.92917 -5.92758 -1.00281 -0.91714 -0.89973 -0.81817 -0.75354 -0.73296 -0.71582 -0.71042 -0.69187 -0.66447 -0.63720 -0.60568 -0.58402 -0.56859 -0.54401 -0.52995 -0.51764 -0.51158 -0.49805 -0.47593 -0.45578 -0.44009 -0.43343 -0.41845 -0.41757 -0.41058 -0.40765 -0.39161 -0.38831 -0.37997 -0.37111 -0.36660 -0.36283 -0.35208 -0.34884 -0.33962 -0.33183 -0.32686 -0.31367 -0.30595 -0.30567 -0.29193 -0.29045 -0.28567 -0.28078 -0.28015 -0.27580 -0.27422 -0.26736 -0.26383 -0.25984 -0.25549 -0.24699 -0.24587</array>
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                        <array dataType="xsd:integer" dictRef="cc:serial" size="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">S O O O C 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 H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">0.992612 -0.569483 -0.506018 -0.505835 -0.387472 -0.381401 -0.366016 -0.372614 -0.388955 -0.353453 -0.575330 -0.356511 0.528658 -0.695870 -0.401245 -0.381145 -0.061148 -0.234261 -0.241447 0.196471 0.196809 0.193009 0.193119 0.196039 0.195055 0.190586 0.190527 0.215544 0.213105 0.187990 0.188077 0.214981 0.215882 0.195189 0.195253 0.216034 0.209774 0.209694 0.249784 0.249281 0.281614 0.281560 0.381556</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.27494486e+00 -2.16381362e-01 1.08315535e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.7823 -0.5500 0.2753</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.8150</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-167.1765 -122.1135 -122.2831</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.6203 -1.6388 -0.1357</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-29.9855 15.0775 14.9079 -6.6203 -1.6388 -0.1357</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">320.7698 -1.9615 23.7642 -29.9574 65.5445 13.0150 31.5869 -15.2347 3.7706 5.3186</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-23914.5693 -791.3487 -557.8403 -395.2471 -154.8742 -62.5446 28.6038 -132.6628 31.1575 -3386.3967 -3840.3623 -238.9804 -14.5866 -19.0278 55.1495</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1208.4238737</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.896E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.882E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-22.2934558,11.209767,11.0836888,-4.9220084,-1.2184265,-0.100865</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H24O3S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.2749449 -0.2163814 0.1083155</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-5.93224129"
                        y3="0.74354648"
                        z3="-0.20104576">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000135754 0.000026134 0.000272656</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000000645 0.000024709 0.000002376</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000047534 -0.000033754 -0.000112999</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000086771 0.000038001 -0.000146882</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000001068 0.000007888 -0.000003918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000006910 -0.000018054 0.000002915</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000002407 -0.000001195 -0.000001243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000007736 0.000017483 -0.000005233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000003071 -0.000004249 0.000015635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000003659 -0.000006424 -0.000001613</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000013232 0.000008157 0.000004304</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000003198 -0.000000602 -0.000007580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000040600 0.000018855 -0.000026353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000002295 -0.000003283 -0.000001788</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000033632 -0.000006400 0.000004743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000042087 -0.000032052 0.000019487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000162706 -0.000084518 -0.000031370</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000041855 0.000028239 0.000000085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000069241 0.000027488 0.000028065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000275 -0.000005638 0.000003753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001657 -0.000004170 -0.000003933</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001408 0.000007201 -0.000004899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002879 0.000005923 0.000004010</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002061 0.000006338 -0.000001875</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000810 0.000003092 0.000005365</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000973 -0.000007900 0.000002269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002809 -0.000005956 -0.000006458</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002189 0.000000195 -0.000002770</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001320 -0.000004260 0.000004180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001424 0.000004781 0.000002100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000001643 0.000005022 -0.000005928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001989 -0.000010252 -0.000003133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000003205 0.000008208 0.000004989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000003107 -0.000005005 -0.000005903</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000002487 -0.000004113 0.000000757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000004302 -0.000002550 -0.000006515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000002018 0.000001886 0.000000862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000000115 0.000005257 -0.000007293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000003921 0.000006062 0.000001169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000007110 -0.000000566 0.000005936</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000010445 -0.000002418 0.000003541</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000010261 -0.000007591 0.000000636</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000002962 0.000000033 -0.000002149</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.41101462"
                        y3="2.53031163"
                        z3="-0.20207824"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.59168045"
                        y3="0.40576485"
                        z3="-1.63990683"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-6.75169546"
                        y3="0.45456809"
                        z3="1.16487205"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.36383154"
                        y3="0.05861077"
                        z3="-0.04658683"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.80755757"
                        y3="-0.4796759"
                        z3="0.07379591"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.28854691"
                        y3="-1.03973656"
                        z3="0.11252672"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.8839772"
                        y3="0.61665204"
                        z3="-0.09205743"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.84761441"
                        y3="-0.49346317"
                        z3="0.01022118"/>
                  <atom elementType="C"
                        id="a10"
                        x3="7.32810056"
                        y3="0.08166364"
                        z3="0.0369064"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.22764752"
                        y3="-1.60839412"
                        z3="0.15857257"/>
                  <atom elementType="C"
                        id="a12"
                        x3="8.4044006"
                        y3="1.17831697"
                        z3="-0.13220337"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.6411357"
                        y3="-1.05946481"
                        z3="0.07304287"/>
                  <atom elementType="C"
                        id="a14"
                        x3="9.84408248"
                        y3="0.63562474"
                        z3="-0.00163155"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.37435814"
                        y3="-0.75465507"
                        z3="1.25045159"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.24065465"
                        y3="-0.80548332"
                        z3="-1.19024792"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.20693165"
                        y3="0.03737829"
                        z3="-0.09125344"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.66971402"
                        y3="-0.1978732"
                        z3="1.18368783"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.53339698"
                        y3="-0.25002176"
                        z3="-1.2892936"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.23857476"
                        y3="0.55502222"
                        z3="-1.03148958"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.20160655"
                        y3="0.84490906"
                        z3="0.71995131"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.93449957"
                        y3="-0.97086638"
                        z3="1.06133085"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.96939567"
                        y3="-1.27008677"
                        z3="-0.68891848"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.42168133"
                        y3="-1.54428731"
                        z3="1.09245122"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.44288737"
                        y3="-1.82000725"
                        z3="-0.66214358"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.76110985"
                        y3="1.10421036"
                        z3="-1.08194725"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.71889602"
                        y3="1.41012414"
                        z3="0.66683959"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.68346366"
                        y3="0.27589451"
                        z3="0.7912592"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.71011708"
                        y3="0.01760766"
                        z3="-0.96406189"/>
                  <atom elementType="H"
                        id="a30"
                        x3="7.49490737"
                        y3="-0.7131455"
                        z3="-0.72028368"/>
                  <atom elementType="H"
                        id="a31"
                        x3="7.45366916"
                        y3="-0.40316462"
                        z3="1.02786243"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.07576804"
                        y3="-2.12054311"
                        z3="1.12811077"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.06282901"
                        y3="-2.36367063"
                        z3="-0.63485244"/>
                  <atom elementType="H"
                        id="a34"
                        x3="8.23733046"
                        y3="1.97211393"
                        z3="0.62450033"/>
                  <atom elementType="H"
                        id="a35"
                        x3="8.27817077"
                        y3="1.66222304"
                        z3="-1.12233386"/>
                  <atom elementType="H"
                        id="a36"
                        x3="10.59356299"
                        y3="1.43947314"
                        z3="-0.12191309"/>
                  <atom elementType="H"
                        id="a37"
                        x3="10.04852137"
                        y3="-0.13475408"
                        z3="-0.76914265"/>
                  <atom elementType="H"
                        id="a38"
                        x3="10.00345421"
                        y3="0.17044612"
                        z3="0.98966377"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.92792422"
                        y3="-0.95512418"
                        z3="2.23099874"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.69116552"
                        y3="-1.04799597"
                        z3="-2.10711747"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.24886753"
                        y3="0.02837098"
                        z3="2.08432051"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.01021034"
                        y3="-0.06323196"
                        z3="-2.25649628"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.2435243"
                        y3="3.08431298"
                        z3="-0.25936064"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a43" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.22369999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H24O3S/c1-2-3-4-5-6-7-8-9-14-10-12-15(13-11-14)19(16,17)18/h10-13,16H,2-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,10,8,6,5,7,9,11,15,16,18,19,13,17,2,3,4,1/E:(10,11)(12,13)(17,18)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:43SOO1O1CCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s1;s15s17;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s16;s18;s19;s2;/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-KIMIK2101</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000118805</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">123</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H24O3S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-5.93224"
                        y3="0.74355"
                        z3="-0.20105"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.41101"
                        y3="2.53031"
                        z3="-0.20208"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.59168"
                        y3="0.40577"
                        z3="-1.63991"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-6.7517"
                        y3="0.45457"
                        z3="1.16487"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.36383"
                        y3="0.05861"
                        z3="-0.04659"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.80756"
                        y3="-0.47968"
                        z3="0.0738"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.28855"
                        y3="-1.03974"
                        z3="0.11253"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.88398"
                        y3="0.61665"
                        z3="-0.09206"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.84761"
                        y3="-0.49346"
                        z3="0.01022"/>
                  <atom elementType="C"
                        id="a10"
                        x3="7.3281"
                        y3="0.08166"
                        z3="0.03691"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.22765"
                        y3="-1.60839"
                        z3="0.15857"/>
                  <atom elementType="C"
                        id="a12"
                        x3="8.4044"
                        y3="1.17832"
                        z3="-0.1322"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.64114"
                        y3="-1.05947"
                        z3="0.07304"/>
                  <atom elementType="C"
                        id="a14"
                        x3="9.84408"
                        y3="0.63563"
                        z3="-0.00163"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.37436"
                        y3="-0.75466"
                        z3="1.25045"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.24066"
                        y3="-0.80548"
                        z3="-1.19025"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.20693"
                        y3="0.03738"
                        z3="-0.09125"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.66971"
                        y3="-0.19787"
                        z3="1.18369"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.5334"
                        y3="-0.25002"
                        z3="-1.28929"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.23857"
                        y3="0.55502"
                        z3="-1.03149"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.20161"
                        y3="0.84491"
                        z3="0.71995"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.9345"
                        y3="-0.97087"
                        z3="1.06133"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.9694"
                        y3="-1.27009"
                        z3="-0.68892"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.42168"
                        y3="-1.54429"
                        z3="1.09245"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.44289"
                        y3="-1.82001"
                        z3="-0.66214"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.76111"
                        y3="1.10421"
                        z3="-1.08195"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.7189"
                        y3="1.41012"
                        z3="0.66684"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.68346"
                        y3="0.2759"
                        z3="0.79126"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.71012"
                        y3="0.01761"
                        z3="-0.96406"/>
                  <atom elementType="H"
                        id="a30"
                        x3="7.49491"
                        y3="-0.71315"
                        z3="-0.72028"/>
                  <atom elementType="H"
                        id="a31"
                        x3="7.45367"
                        y3="-0.40317"
                        z3="1.02786"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.07577"
                        y3="-2.12054"
                        z3="1.12811"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.06283"
                        y3="-2.36367"
                        z3="-0.63485"/>
                  <atom elementType="H"
                        id="a34"
                        x3="8.23733"
                        y3="1.97211"
                        z3="0.6245"/>
                  <atom elementType="H"
                        id="a35"
                        x3="8.27817"
                        y3="1.66222"
                        z3="-1.12233"/>
                  <atom elementType="H"
                        id="a36"
                        x3="10.59356"
                        y3="1.43947"
                        z3="-0.12191"/>
                  <atom elementType="H"
                        id="a37"
                        x3="10.04852"
                        y3="-0.13475"
                        z3="-0.76914"/>
                  <atom elementType="H"
                        id="a38"
                        x3="10.00345"
                        y3="0.17045"
                        z3="0.98966"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.92792"
                        y3="-0.95512"
                        z3="2.2310"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.69117"
                        y3="-1.0480"
                        z3="-2.10712"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.24887"
                        y3="0.02837"
                        z3="2.08432"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.01021"
                        y3="-0.06323"
                        z3="-2.2565"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.24352"
                        y3="3.08431"
                        z3="-0.25936"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a43" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
               </bondArray>
               <formula concise="C 15 H 24 O 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.22369999999984</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/C15H24O3S/c1-2-3-4-5-6-7-8-9-14-10-12-15(13-11-14)19(16,17)18/h10-13,16H,2-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,10,8,6,5,7,9,11,15,16,18,19,13,17,2,3,4,1/E:(10,11)(12,13)(17,18)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:43SOO1O1CCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s1;s15s17;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s16;s18;s19;s2;/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-2572.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=000118805-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000118805</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">32 16 16 16 12 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 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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="43">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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="43">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 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">0.000197 0.000068 0.067027 0.026062</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.138220e-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">1422.0883934778</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">246</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">564</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">246</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">77</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">77</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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="-5.932241"
                                 y3="0.743546"
                                 z3="-0.201046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.411015"
                                 y3="2.530312"
                                 z3="-0.202078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.59168"
                                 y3="0.405765"
                                 z3="-1.639907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.751695"
                                 y3="0.454568"
                                 z3="1.164872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.363832"
                                 y3="0.058611"
                                 z3="-0.046587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.807558"
                                 y3="-0.479676"
                                 z3="0.073796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.288547"
                                 y3="-1.039737"
                                 z3="0.112527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.883977"
                                 y3="0.616652"
                                 z3="-0.092057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.847614"
                                 y3="-0.493463"
                                 z3="0.010221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="7.328101"
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                           <atom elementType="C"
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                                 x3="-0.227648"
                                 y3="-1.608394"
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                           </atom>
                           <atom elementType="C"
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                                 x3="8.404401"
                                 y3="1.178317"
                                 z3="-0.132203">
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.641136"
                                 y3="-1.059465"
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                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="9.844082"
                                 y3="0.635625"
                                 z3="-0.001632">
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                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.374358"
                                 y3="-0.754655"
                                 z3="1.250452">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.240655"
                                 y3="-0.805483"
                                 z3="-1.190248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.206932"
                                 y3="0.037378"
                                 z3="-0.091253">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.669714"
                                 y3="-0.197873"
                                 z3="1.183688">
                              <property dictRef="g:atomicType">
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                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.533397"
                                 y3="-0.250022"
                                 z3="-1.289294">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a20"
                                 x3="3.238575"
                                 y3="0.555022"
                                 z3="-1.03149">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a21"
                                 x3="3.201607"
                                 y3="0.844909"
                                 z3="0.719951">
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                           <atom elementType="H"
                                 id="a22"
                                 x3="4.9345"
                                 y3="-0.970866"
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                           <atom elementType="H"
                                 id="a23"
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                                 y3="-1.270087"
                                 z3="-0.688918">
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                           <atom elementType="H"
                                 id="a24"
                                 x3="2.421681"
                                 y3="-1.544287"
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                           <atom elementType="H"
                                 id="a25"
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                                 y3="-1.820007"
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                           <atom elementType="H"
                                 id="a26"
                                 x3="5.76111"
                                 y3="1.10421"
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                           <atom elementType="H"
                                 id="a27"
                                 x3="5.718896"
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                           <atom elementType="H"
                                 id="a28"
                                 x3="0.683464"
                                 y3="0.275895"
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                                 id="a29"
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                                 z3="-0.964062">
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                                 id="a30"
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                                 y3="-0.713145"
                                 z3="-0.720284">
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                           </atom>
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                                 id="a31"
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                           </atom>
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                                 id="a32"
                                 x3="-0.075768"
                                 y3="-2.120543"
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
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                                 y3="1.662223"
                                 z3="-1.122334">
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                                 id="a36"
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                                 y3="1.439473"
                                 z3="-0.121913">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="10.048521"
                                 y3="-0.134754"
                                 z3="-0.769143">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="10.003454"
                                 y3="0.170446"
                                 z3="0.989664">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.927924"
                                 y3="-0.955124"
                                 z3="2.230999">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.691166"
                                 y3="-1.047996"
                                 z3="-2.107117">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.248868"
                                 y3="0.028371"
                                 z3="2.084321">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.01021"
                                 y3="-0.063232"
                                 z3="-2.256496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.243524"
                                 y3="3.084313"
                                 z3="-0.259361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 24 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.22369999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H24O3S/c1-2-3-4-5-6-7-8-9-14-10-12-15(13-11-14)19(16,17)18/h10-13,16H,2-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,10,8,6,5,7,9,11,15,16,18,19,13,17,2,3,4,1/E:(10,11)(12,13)(17,18)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:43SOO1O1CCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s1;s15s17;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s16;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.458175 3.098098 2.543713 5.167894 5.448560 1.774422 0.000000 13.515911 13.317334 14.160847 14.418150 4.256202 2.811924 5.282653 2.181313 6.690919 1.110352 7.823792 2.179598 9.176960 2.802546 10.064190 9.747336 11.742742 11.337521 11.052680 4.452130 4.788970 3.129897 2.586382 5.451094 5.172178 2.537643 3.096223 7.046894 6.828382 0.000000 13.491025 13.252099 14.319329 14.231895 4.253757 2.813894 5.284084 2.181325 6.684587 1.110324 7.823738 2.179616 9.168309 2.802323 9.836829 9.952979 11.722462 11.126368 11.229794 4.788118 4.442131 2.582560 3.141735 5.160158 5.474623 3.096487 2.535309 6.808288 7.044168 1.775895 0.000000 6.653416 7.201716 7.516732 7.155456 4.237862 5.258412 2.790974 6.670803 2.179381 7.801136 1.106963 9.186084 2.165510 10.357423 2.676590 3.433789 4.817675 4.076297 4.614964 4.775709 4.438658 5.140915 5.429415 2.563317 3.104667 7.025136 6.801214 2.536300 3.092975 7.919119 7.723462 0.000000 6.655297 7.262331 7.162807 7.478129 4.237394 5.269942 2.800062 6.673938 2.177775 7.813883 1.107760 9.191970 2.166361 10.370324 3.389170 2.734838 4.820179 4.583382 4.115902 4.424405 4.773575 5.458044 5.149965 3.134925 2.564162 6.792964 7.025971 3.091610 2.525137 7.736337 7.943925 1.779696 0.000000 14.246671 13.684741 15.082458 15.075338 5.278526 4.251810 6.687405 2.808737 7.814366 2.178478 9.202879 1.109336 10.347882 2.181719 10.974288 10.990747 12.614086 12.116073 12.130561 5.453256 5.161222 4.445294 4.787100 6.812182 7.043522 3.129997 2.580724 7.743763 7.937415 3.093582 2.533530 9.279605 9.448684 0.000000 14.269848 13.747518 14.931813 15.250791 5.280107 4.250131 6.685886 2.808354 7.819389 2.178219 9.202533 1.109260 10.355152 2.182190 11.178005 10.804623 12.632539 12.309738 11.966524 5.160589 5.462007 4.783481 4.442329 7.034590 6.810891 2.578489 3.132824 7.953824 7.746306 2.533282 3.093376 9.442569 9.274575 1.774579 0.000000 16.540640 16.041910 17.283097 17.420787 7.360806 6.099122 8.670337 4.781017 9.936661 3.540072 11.245745 2.204708 12.488817 1.105604 13.223636 13.072808 14.866791 14.416191 14.275439 7.463607 7.463461 6.263768 6.268530 8.783915 8.794861 4.938286 4.938155 10.019873 10.020650 3.820142 3.817883 11.316841 11.326328 2.528374 2.532094 0.000000 16.014959 15.697815 16.671733 16.921435 6.726406 5.319512 7.862158 4.285614 9.240821 2.845564 10.422664 2.198404 11.756379 1.106505 12.601229 12.314668 14.272600 13.856677 13.592363 6.849816 7.075123 5.495719 5.205087 7.976278 7.790840 4.473787 4.816051 9.503041 9.341681 2.618753 3.167732 10.490193 10.354975 3.108303 2.547157 1.787224 0.000000 15.990391 15.639536 16.803824 16.758474 6.720930 5.315901 7.858352 4.282442 9.231982 2.841328 10.417794 2.198035 11.745184 1.106553 12.415074 12.474881 14.252058 13.679504 13.733782 7.070824 6.840524 5.196347 5.498592 7.773941 7.990779 4.812585 4.471963 9.322698 9.497711 3.161877 2.613789 10.337239 10.506705 2.549225 3.108462 1.787250 1.785660 0.000000 4.983460 5.495457 6.211807 5.137375 5.849593 7.088462 4.719503 8.300173 3.584494 9.568854 2.759103 10.811717 2.179428 12.086987 1.095885 3.438768 3.401734 2.168899 3.932833 6.294211 5.642293 6.961410 7.496542 4.534586 5.312465 8.621932 8.155664 3.226082 4.256041 9.877164 9.474518 2.450519 3.698065 10.699624 11.057112 12.963716 12.373726 12.048469 0.000000 4.982915 5.501885 5.132908 6.210681 5.569862 6.878429 4.556863 8.013383 3.352019 9.339173 2.754865 10.525076 2.180764 11.846079 3.438905 1.096084 3.401591 3.932780 2.167813 5.294241 5.959415 7.344689 6.813494 5.234410 4.446835 7.824282 8.285301 3.973932 2.865004 9.296202 9.688752 3.771812 2.559306 10.731162 10.377994 12.690276 11.850926 12.158898 4.345564 0.000000 2.927136 3.583004 4.416001 2.700217 7.905371 9.290811 6.911340 10.380619 5.527054 11.756741 4.749496 12.897309 3.468269 14.259425 2.195963 3.930780 2.175997 1.094416 3.459867 8.126958 7.618256 9.294043 9.713560 6.924831 7.465866 10.553783 10.162422 5.105015 5.821021 12.096773 11.758048 4.790296 5.535223 12.720627 13.033757 15.071710 14.580267 14.295004 2.524987 5.026784 0.000000 2.927451 3.592960 2.695205 4.414705 7.699028 9.129990 6.800013 10.150959 5.377877 11.568837 4.746352 12.656091 3.468680 14.053975 3.931000 2.195255 2.176488 3.459614 1.094404 7.377517 7.854569 9.583299 9.194951 7.401229 6.875367 9.910660 10.265095 5.606638 4.894733 11.625405 11.929924 5.582824 4.848048 12.745392 12.460651 14.835254 14.137371 14.386624 5.026828 2.523894 4.348338 0.000000 2.362094 1.001634 3.033437 3.033519 10.074792 11.616343 9.483793 12.377141 7.947163 13.902974 7.641134 14.771956 6.201884 16.274937 5.655763 5.658624 3.668757 4.413574 4.418522 9.843968 9.756253 11.963984 12.036399 9.916507 9.983402 12.194617 12.114464 7.548124 7.632457 14.261053 14.192693 8.188823 8.247576 14.550372 14.616658 16.917798 16.614843 16.553398 6.414308 6.419824 4.337082 4.345490 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H24O3S</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="5.827609"
                                 y3="0.568729"
                                 z3="-0.033981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.334544"
                                 y3="2.324731"
                                 z3="-0.404867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.49667"
                                 y3="0.52914"
                                 z3="1.439134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.628099"
                                 y3="-0.014998"
                                 z3="-1.314302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.47918"
                                 y3="0.029874"
                                 z3="0.023306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.93236"
                                 y3="-0.49627"
                                 z3="0.028734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.422997"
                                 y3="-1.096093"
                                 z3="0.091133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.989638"
                                 y3="0.629156"
                                 z3="-0.032072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.972672"
                                 y3="-0.565888"
                                 z3="0.066374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-7.443254"
                                 y3="0.104442"
                                 z3="-0.035724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.08334"
                                 y3="-1.705805"
                                 z3="0.148207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-8.500374"
                                 y3="1.230869"
                                 z3="-0.093415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.50609"
                                 y3="-1.176047"
                                 z3="0.106679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-9.949686"
                                 y3="0.698208"
                                 z3="-0.097051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.231659"
                                 y3="-1.138219"
                                 z3="-1.113541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.122698"
                                 y3="-0.672984"
                                 z3="1.2842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.090371"
                                 y3="-0.11436"
                                 z3="0.019031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.536225"
                                 y3="-0.602653"
                                 z3="-1.174248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.424968"
                                 y3="-0.131883"
                                 z3="1.255349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.335853"
                                 y3="0.719779"
                                 z3="0.880998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.31265"
                                 y3="0.634683"
                                 z3="-0.892464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.077317"
                                 y3="-1.181595"
                                 z3="-0.832617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.098607"
                                 y3="-1.105911"
                                 z3="0.941627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.574275"
                                 y3="-1.792771"
                                 z3="-0.759926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.581463"
                                 y3="-1.69344"
                                 z3="1.013533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.848788"
                                 y3="1.311497"
                                 z3="0.832372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.820061"
                                 y3="1.242534"
                                 z3="-0.9419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.804636"
                                 y3="0.019283"
                                 z3="-0.860026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.816989"
                                 y3="0.135903"
                                 z3="0.910517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-7.614595"
                                 y3="-0.51057"
                                 z3="0.872728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-7.586773"
                                 y3="-0.575407"
                                 z3="-0.901765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.086692"
                                 y3="-2.407401"
                                 z3="-0.690971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.085015"
                                 y3="-2.274598"
                                 z3="1.083762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-8.328779"
                                 y3="1.84499"
                                 z3="-1.00118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-8.356217"
                                 y3="1.909631"
                                 z3="0.772009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-10.685153"
                                 y3="1.522416"
                                 z3="-0.143206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-10.158161"
                                 y3="0.109905"
                                 z3="0.816618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-10.126698"
                                 y3="0.038089"
                                 z3="-0.96732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.771905"
                                 y3="-1.532278"
                                 z3="-2.026945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.579084"
                                 y3="-0.707854"
                                 z3="2.23534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.109413"
                                 y3="-0.580797"
                                 z3="-2.106301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.914741"
                                 y3="0.245469"
                                 z3="2.158371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.176203"
                                 y3="2.86371"
                                 z3="-0.471055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a43" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 24 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.22369999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H24O3S/c1-2-3-4-5-6-7-8-9-14-10-12-15(13-11-14)19(16,17)18/h10-13,16H,2-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,10,8,6,5,7,9,11,15,16,18,19,13,17,2,3,4,1/E:(10,11)(12,13)(17,18)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:43SOO1O1CCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s1;s15s17;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s16;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1445101 0.0617867 0.0609904</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= 13861 NPrTT= 68366 LenC2= 10070 LenP2D= 30976.</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= 246 RedAO= T EigKep= 8.26D-04 NBF= 246</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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= 223 223 223 223 223 MxSgAt= 43 MxSgA2= 43.</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">-1207.62719830477</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1207.11479527392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.512403030843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1207.86362036967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.748825095740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1206.41334572989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.450274639779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.32818303352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.914837303636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.40305631230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074873278782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.41858211925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015525806946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.42204682460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003464705349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.42369478131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001647956708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.42384468508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000149903775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.42385619770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011512619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.42376935200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000086845703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.42376729323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002058770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.42376973469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002441461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.42376982350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.42376986321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.42376987531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.42376987704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.42376987716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1208.42376987719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-1208.42376988</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.203180603857e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.676327045727e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.842634278515e+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=469256299.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      204040 IEndB=      204040 NGot=  2818572288 MDV=  2356850478</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2356850478 LenY=  2356789521</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=  30381 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=    43.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     44 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=1111111111111111111111111111111111111111111</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= 2818571608 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=469064979.</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= 30381 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 3.72D+02 9.81D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 129 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 2.56D+02 3.41D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 9.08D-01 2.00D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">127 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 9.64D-04 5.85D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 2.18D-07 3.45D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 1.65D-11 6.66D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 3.18D-15 6.29D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 590 with 132 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 203.21 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">282.118 21.622 155.438 -3.645 5.406 172.072</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">397.482 26.384 288.760 -7.143 24.816 406.322</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">PT2111.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-28T14:20:08.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-88.31994 -18.80178 -18.78402 -18.78398 -9.97159 -9.94518 -9.94462 -9.94456 -9.93477 -9.93465 -9.91621 -9.90655 -9.89910 -9.89419 -9.89119 -9.88898 -9.88879 -9.88731 -9.88022 -7.91048 -5.93007 -5.92917 -5.92758 -1.00281 -0.91714 -0.89973 -0.81817 -0.75353 -0.73295 -0.71581 -0.71042 -0.69186 -0.66447 -0.63720 -0.60568 -0.58402 -0.56859 -0.54401 -0.52995 -0.51764 -0.51158 -0.49804 -0.47593 -0.45578 -0.44009 -0.43342 -0.41844 -0.41757 -0.41058 -0.40765 -0.39160 -0.38830 -0.37997 -0.37111 -0.36660 -0.36283 -0.35208 -0.34884 -0.33962 -0.33183 -0.32686 -0.31367 -0.30595 -0.30566 -0.29193 -0.29045 -0.28567 -0.28078 -0.28015 -0.27581 -0.27422 -0.26736 -0.26383 -0.25984 -0.25549 -0.24700 -0.24587</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="169">-0.12030 -0.08577 -0.06814 -0.03770 -0.00179 0.01278 0.04955 0.06576 0.07393 0.07840 0.08171 0.08572 0.09064 0.10127 0.11216 0.11953 0.12245 0.12941 0.13454 0.14035 0.14730 0.14760 0.14875 0.15309 0.16064 0.16573 0.16684 0.17035 0.17595 0.17962 0.18314 0.18902 0.19317 0.19863 0.20103 0.20290 0.22330 0.22385 0.23150 0.23344 0.23823 0.24389 0.26458 0.26632 0.27428 0.27767 0.28195 0.28977 0.29219 0.29670 0.30015 0.30595 0.31429 0.31937 0.32379 0.32498 0.32729 0.33519 0.35169 0.35233 0.35929 0.36992 0.37426 0.37460 0.38468 0.38804 0.39566 0.39969 0.40932 0.42344 0.42977 0.43477 0.43982 0.44138 0.45375 0.47936 0.48992 0.49114 0.49940 0.50825 0.51439 0.52290 0.52995 0.54182 0.55092 0.56714 0.57548 0.59410 0.59474 0.59818 0.61216 0.62835 0.66863 0.68166 0.70542 0.70764 0.72633 0.73578 0.76231 0.78382 0.79273 0.79374 0.81248 0.82763 0.83607 0.85549 0.86994 0.88241 0.90837 0.93599 0.94939 0.95760 0.96684 0.97093 0.97855 0.98716 0.99717 1.00737 1.01447 1.02022 1.02912 1.03585 1.06720 1.08008 1.08332 1.11248 1.11779 1.14931 1.15046 1.15368 1.16737 1.17088 1.17945 1.18335 1.18679 1.21686 1.28942 1.29816 1.30349 1.34840 1.36819 1.38258 1.41804 1.46474 1.54166 1.58936 5.00846 5.04957 5.07997 7.30932 22.30348 22.47974 22.51104 22.54537 22.54893 22.58285 22.60587 22.62537 22.64825 22.66263 22.67030 22.68236 22.68411 22.68736 22.75485 41.35402 41.40790 41.44903 191.54142</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="43">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="43">S O O O C 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 H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="43">0.992610 -0.569472 -0.505999 -0.505836 -0.387405 -0.381340 -0.365962 -0.372547 -0.388934 -0.353374 -0.575290 -0.356421 0.528530 -0.695918 -0.401256 -0.381072 -0.061121 -0.234274 -0.241454 0.196445 0.196773 0.192981 0.193083 0.196019 0.195028 0.190554 0.190491 0.215529 0.213096 0.187950 0.188049 0.214991 0.215871 0.195153 0.195224 0.216044 0.209773 0.209699 0.249783 0.249283 0.281598 0.281560 0.381557</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">S O O O C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">0.992610 -0.187915 -0.505999 -0.505836 0.005813 0.004725 0.025085 0.008498 0.039691 0.022625 -0.144427 0.033955 0.528530 -0.060402 -0.151472 -0.131790 -0.061121 0.047324 0.040106</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.27902031e+00 -1.94355153e-01 -4.46685642e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.82118422e+02 2.16221284e+01 1.55437828e+02 -3.64479310e+00 5.40631710e+00 1.72072258e+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">-33.4217 -5.4262 0.0010 0.0016 0.0019 2.3646 8.3586 15.2964 19.9169</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="123">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="123">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="123">-27.9779 12.9976 19.8440 28.2478 38.6430 53.0962 63.4807 79.7076 95.5164 110.9911 125.7224 136.5711 139.2743 145.6668 157.1381 171.5974 220.1468 232.8366 241.3806 269.4198 285.1950 315.7472 322.2737 356.6696 384.2170 388.6576 407.8958 426.3307 455.9708 475.8805 531.7735 553.6097 620.1204 630.9941 718.3904 723.4039 725.6891 737.1099 765.5308 797.9057 814.5355 834.2323 848.5513 853.2049 878.9963 887.3880 946.9073 966.1498 967.0991 985.5368 989.6610 990.0846 994.5098 1009.8230 1036.1279 1045.9254 1049.2729 1057.6616 1069.1982 1075.2293 1080.9969 1082.1099 1119.5561 1126.1801 1183.3485 1184.5300 1207.7037 1213.0250 1214.7858 1245.7201 1246.3833 1271.5122 1278.4233 1279.3982 1284.0081 1291.9378 1293.8189 1302.0610 1309.0835 1331.7732 1346.3573 1352.6593 1353.7804 1388.4973 1389.5874 1400.9804 1458.7809 1459.0501 1463.0580 1464.1653 1468.6900 1471.4593 1476.0590 1477.6016 1482.0747 1487.0784 1489.2082 1592.1168 1593.4495 2949.1422 2949.7963 2951.4916 2955.0238 2961.3606 2966.9878 2971.4172 2971.5509 2982.3081 2984.1556 2987.9754 2996.2575 3008.4079 3019.8053 3029.4455 3039.4289 3052.7828 3067.9846 3070.7158 3136.3817 3138.9438 3164.5867 3167.4134 3480.2946</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="123">1.6242 4.7959 5.5049 3.9981 4.0863 4.5322 1.8562 2.4150 5.4281 1.8963 2.9235 3.0894 4.4565 2.1709 5.4536 1.4693 3.8272 1.1222 6.6961 2.8540 4.7714 5.0904 4.5159 3.9779 4.5729 4.0942 2.8788 7.9769 3.3532 3.1637 3.9578 6.6944 6.9031 5.1437 1.0605 1.0777 3.5816 1.1031 1.1539 3.6113 1.2156 10.3913 1.2424 1.7590 1.2463 1.9103 1.2338 11.5825 1.4621 1.3889 3.7953 4.9927 4.7076 1.1441 3.6153 1.3899 3.0757 1.8368 2.7201 1.3105 2.2135 2.1934 2.6348 1.2552 1.7952 1.1387 1.2805 1.5391 2.4295 1.3442 1.3368 1.2046 1.0644 1.3186 1.0913 1.1238 1.1129 1.2373 1.3716 1.4076 1.5322 1.6774 1.6343 1.2166 7.6372 2.6788 1.0761 1.0725 1.0659 1.1326 1.3266 1.5270 1.0974 1.0464 1.0883 1.0869 1.1014 6.0788 7.4186 1.0584 1.0585 1.0589 1.0592 1.0589 1.0588 1.0584 1.0367 1.0963 1.0595 1.0979 1.1004 1.1025 1.1033 1.1043 1.1046 1.1047 1.1007 1.0993 1.0894 1.0895 1.0955 1.0968 1.0661</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="123">0.0007 0.0005 0.0013 0.0019 0.0036 0.0075 0.0044 0.0090 0.0292 0.0138 0.0272 0.0340 0.0509 0.0271 0.0793 0.0255 0.1093 0.0358 0.2299 0.1221 0.2287 0.2990 0.2763 0.2981 0.3977 0.3644 0.2822 0.8542 0.4108 0.4221 0.6594 1.2088 1.5640 1.2066 0.3225 0.3323 1.1113 0.3531 0.3984 1.3546 0.4752 4.2608 0.5271 0.7544 0.5673 0.8863 0.6518 6.3701 0.8057 0.7948 2.1901 2.8836 2.7433 0.6874 2.2867 0.8958 1.9952 1.2106 1.8321 0.8927 1.5240 1.5132 1.9457 0.9379 1.4811 0.9414 1.1004 1.3343 2.1123 1.2290 1.2235 1.1475 1.0249 1.2717 1.0601 1.1051 1.0976 1.2359 1.3849 1.4709 1.6363 1.8083 1.7647 1.3819 8.6887 3.0978 1.3492 1.3453 1.3443 1.4306 1.6860 1.9479 1.4088 1.3461 1.4084 1.4161 1.4391 9.0785 11.0981 5.4237 5.4267 5.4346 5.4494 5.4714 5.4914 5.5057 5.3933 5.7450 5.5587 5.7752 5.8203 5.8788 5.9277 5.9711 6.0125 6.0656 6.1040 6.1071 6.3136 6.3247 6.4637 6.4831 7.6082</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="123">0.0150 0.7190 0.4806 0.8356 1.1380 0.1535 0.0405 0.0202 0.1880 0.0694 0.1176 0.5582 0.5852 0.1456 1.0210 53.9528 1.9862 0.1097 10.9511 54.2311 5.5465 14.9889 15.6242 6.9896 2.5954 1.8335 0.0367 58.0338 2.9476 1.6054 40.3719 138.8028 0.0375 49.1897 15.3820 0.0439 1.0932 4.0823 0.2612 2.3581 0.7976 95.4695 0.5911 36.1779 0.8161 4.1300 0.2601 93.4821 3.8995 0.1970 1.2282 0.0911 3.7698 0.0303 0.2682 37.9995 3.2966 75.7597 0.8220 0.2506 0.2036 0.7504 21.5863 5.3869 0.1257 6.8864 21.3514 1.4039 5.6635 1.3311 0.9158 0.1525 0.4384 1.8901 0.0103 0.1400 0.2824 1.0649 2.6471 1.2119 1.2908 0.2103 0.2929 11.3118 4.5692 11.8196 0.0657 0.0689 0.1307 1.3703 3.6623 17.3848 0.6086 11.8166 2.6489 6.1025 32.2644 26.8516 0.5879 0.0779 0.0996 4.1095 0.1510 39.4118 131.1879 45.5417 35.0711 0.1228 67.2290 0.4394 0.4339 1.0532 0.2805 2.1971 118.2708 105.3971 95.8556 54.0259 10.4309 6.5462 0.2611 8.0098 40.5242</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="43">16 8 8 8 6 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 1 1 1 1 1 1 1</array>
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