<?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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000133126</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.7235"
                        y3="2.7023"
                        z3="1.6341"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.7552"
                        y3="-1.7698"
                        z3="0.5351"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.3481"
                        y3="1.6477"
                        z3="-0.6993"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.9947"
                        y3="-0.9657"
                        z3="-0.2501"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.1709"
                        y3="0.5660"
                        z3="-0.3363"/>
                  <atom elementType="C" id="a6" x3="1.4582" y3="1.7524" z3="0.3488"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.5779"
                        y3="-0.7320"
                        z3="0.2039"/>
                  <atom elementType="C" id="a8" x3="3.6817" y3="0.6273" z3="0.0338"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.0784"
                        y3="1.7150"
                        z3="0.2201"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.1088"
                        y3="-0.8122"
                        z3="0.2667"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.6589"
                        y3="0.3105"
                        z3="0.2103"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.9774"
                        y3="0.6427"
                        z3="-1.8703"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.5108"
                        y3="-2.2183"
                        z3="0.3147"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.3535"
                        y3="-0.7172"
                        z3="-0.2200"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.0801"
                        y3="0.1959"
                        z3="0.0389"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.9962"
                        y3="-2.3610"
                        z3="-0.0808"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.3864"
                        y3="-1.7363"
                        z3="0.5925"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.6552"
                        y3="-1.0469"
                        z3="-0.0700"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.1388"
                        y3="1.1189"
                        z3="-0.1259"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.2837"
                        y3="0.3640"
                        z3="-0.2783"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.6979"
                        y3="0.7168"
                        z3="-0.4679"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.8314"
                        y3="2.7031"
                        z3="-0.0566"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.7486"
                        y3="1.7454"
                        z3="1.4104"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.7878"
                        y3="0.8650"
                        z3="1.1009"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.3640"
                        y3="2.2290"
                        z3="-0.7060"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.5073"
                        y3="-0.1662"
                        z3="-2.3847"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.9252"
                        y3="0.5654"
                        z3="-2.1645"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.3487"
                        y3="1.5922"
                        z3="-2.2715"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.0563"
                        y3="-2.9041"
                        z3="-0.3283"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.3975"
                        y3="-2.5922"
                        z3="1.3418"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.3457"
                        y3="-0.9847"
                        z3="-1.2835"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.4112"
                        y3="-0.6653"
                        z3="0.0635"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.4996"
                        y3="-3.0595"
                        z3="0.5964"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.0633"
                        y3="-2.7845"
                        z3="-1.0902"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.0409"
                        y3="-2.6635"
                        z3="1.0311"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.2809"
                        y3="1.6460"
                        z3="-0.4250"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.3056"
                        y3="1.8788"
                        z3="2.6072"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.0986"
                        y3="2.1985"
                        z3="-0.1412"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.8381"
                        y3="1.8023"
                        z3="-0.4669"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.0663"
                        y3="0.3282"
                        z3="-1.4223"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.3103"
                        y3="0.2954"
                        z3="0.3353"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
               </bondArray>
               <formula concise="C 17 H 20 O 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.2450999999998</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/C17H20O3S/c1-9-5-11-13(20-9)4-3-10-12-7-19-8-15(18)17(12,2)6-14(21)16(10)11/h5,7,14-15,18,21H,3-4,6,8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,12,13,16,19,6,17,14,20,10,15,7,18,9,8,11,5,3,2,4,1/CRV:5.3,7.3,9.3,10.3,11.3,12.3,13.3,16.3/rA:41SOOOCCC3CCC3C3CCCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s5;s1s6;s7;s9s10;s5;s10;s2s8;s11;s13;s2s7;s4s15s16;s15;s4s19;s20;s6;s6;s8;s9;s12;s12;s12;s13;s13;s14;s14;s16;s16;s17;s3;s1;s19;s21;s21;s21;/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-8787.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=000133126.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000133126</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">32 16 16 16 12 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">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="44">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 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 19 19 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">9 37 14 17 8 36 18 20 6 7 8 12 9 22 23 10 17 14 24 11 25 11 13 15 26 27 28 16 29 30 31 32 18 19 18 33 34 35 20 38 21 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.8413 1.3415 1.4269 1.3704 1.4222 0.9723 1.354 1.361 1.5443 1.5259 1.5567 1.5481 1.5424 1.0988 1.1006 1.4726 1.3466 1.5243 1.0984 1.5198 1.097 1.3612 1.5373 1.4361 1.0953 1.0953 1.0956 1.5438 1.0979 1.0989 1.0967 1.0963 1.3737 1.4142 1.4701 1.0954 1.0967 1.0823 1.3798 1.0805 1.4698 1.0945 1.0944 1.0944</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">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 A80 A81 A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">9 14 8 18 6 6 6 7 7 8 5 5 5 9 9 22 5 5 10 3 3 3 5 5 14 1 1 1 6 6 11 7 7 11 9 9 10 5 5 5 26 26 27 10 10 10 16 16 29 2 2 2 8 8 31 11 11 18 13 13 13 18 18 33 2 2 7 4 4 15 15 15 20 4 4 19 20 20 20 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">37 17 36 20 7 8 12 8 12 12 9 22 23 22 23 23 10 17 17 5 14 24 14 24 24 6 11 25 11 25 25 11 13 13 10 15 15 26 27 28 27 28 28 16 29 30 29 30 30 8 31 32 31 32 32 18 19 19 18 33 34 33 34 34 7 35 35 15 16 16 20 38 38 19 21 21 39 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">96.8201 115.0199 107.629 105.7483 108.488 108.1905 110.1119 109.0568 110.1442 110.7905 113.8357 110.1367 107.5326 109.1802 110.0707 105.768 116.6876 120.2161 123.0961 111.128 109.9079 107.4725 110.6969 109.466 108.0637 105.7804 111.5099 107.8095 113.7951 108.5686 109.1549 121.0598 116.9505 121.8944 123.1285 116.9059 119.8184 111.6114 112.504 111.3116 106.6478 107.7034 106.7602 117.6683 110.1735 107.3878 106.8114 107.8911 106.3562 112.1951 109.2849 107.6149 111.9312 109.902 105.6165 119.7329 134.6437 105.5346 110.2922 110.0441 109.291 111.0662 108.936 107.1366 127.2896 108.3533 124.3465 111.7433 119.7419 128.4327 106.0791 128.7519 125.168 110.8566 116.1982 132.9433 111.1726 110.5585 110.5669 108.05 108.0307 108.3579</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="127">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 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="127">37 37 37 17 17 17 14 14 36 36 36 20 20 18 18 7 7 7 8 8 8 12 12 12 6 6 8 8 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 8 8 8 5 5 5 22 22 22 23 23 23 5 5 17 17 5 5 10 10 3 3 3 5 5 5 24 24 24 1 1 6 6 25 25 7 7 13 13 7 7 7 11 11 11 9 9 10 10 10 10 10 29 29 29 30 30 30 11 11 19 19 11 11 18 18 13 13 33 33 34 34 15 15 38 38 4 4 4 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="127">1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="127">9 9 9 14 14 14 17 17 8 8 8 18 18 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 17 17 17 17 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="127">6 11 25 8 31 32 7 35 5 14 24 15 16 19 21 9 22 23 9 22 23 9 22 23 10 17 10 17 10 17 3 14 24 3 14 24 3 14 24 26 27 28 26 27 28 26 27 28 1 11 25 1 11 25 1 11 25 11 13 11 13 2 35 2 35 2 31 32 2 31 32 2 31 32 10 15 10 15 10 15 9 15 9 15 16 29 30 16 29 30 18 19 18 19 18 33 34 18 33 34 18 33 34 4 16 4 16 20 38 20 38 4 15 4 15 4 15 4 21 4 21 39 40 41 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="127">-66.0244 58.172 177.9768 41.4863 -83.2722 162.5025 -11.1331 170.0227 179.5458 -57.5714 59.7981 0.9434 -176.0354 0.3624 179.93 -54.2859 -177.2801 67.9246 -172.4667 64.539 -50.2562 66.3208 -56.6734 -171.4687 46.8145 -133.3377 164.444 -15.7082 -73.7723 106.0755 -75.7055 161.8672 42.8484 166.4773 44.05 -74.9688 45.0859 -77.3414 163.6398 177.7283 -62.4253 57.3546 -62.6661 57.1802 176.9601 58.0827 177.929 -62.291 156.0446 33.2905 -88.4739 -80.44 156.8059 35.0415 35.2441 -87.51 150.7256 -17.7827 158.7321 162.3743 -21.1109 -1.9122 176.7592 177.9255 -3.4032 177.6773 -59.0385 57.9876 -59.1863 64.0978 -178.8761 60.6767 -176.0392 -59.0131 -121.5457 62.8796 -1.9913 -177.5661 119.4475 -56.1273 -6.2823 169.1691 177.3772 -7.1715 -160.3616 -37.6411 77.7903 16.1219 138.8424 -105.7262 175.5861 -0.4291 -0.1428 -176.1579 -16.1945 -139.0719 103.5404 -140.6099 96.5128 -20.8749 105.3946 -17.4827 -134.8704 -178.8782 -2.2273 -1.8198 174.8311 178.3406 -1.3134 1.9314 -177.7225 -173.042 10.5411 -50.7645 132.8186 67.0086 -109.4083 -1.4565 179.0735 178.2134 -1.2566 179.3889 -60.6017 59.3981 -1.1631 118.8463 -121.1539</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="127">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">246</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">246</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">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 14535 NPrTT= 72890 LenC2= 12891 LenP2D= 41213.</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= 258 RedAO= T EigKep= 4.30D-04 NBF= 258</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</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 11 out of a maximum of 246</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="117">0.00225 0.00229 0.00234 0.00398 0.00545 0.00613 0.01008 0.01123 0.01184 0.01223 0.01399 0.01493 0.01647 0.01749 0.01866 0.01927 0.02116 0.02292 0.02641 0.03106 0.03201 0.03516 0.03787 0.04037 0.04413 0.04561 0.04758 0.04965 0.05156 0.05437 0.05459 0.05510 0.05522 0.05800 0.06014 0.06469 0.06851 0.07366 0.07489 0.07578 0.07747 0.08271 0.08738 0.08835 0.09077 0.09438 0.10497 0.11670 0.11727 0.12888 0.14997 0.15165 0.15761 0.15956 0.16000 0.16002 0.16004 0.16012 0.16033 0.16127 0.16230 0.16310 0.17735 0.18930 0.19723 0.20072 0.20999 0.22191 0.22892 0.24054 0.24464 0.24966 0.25768 0.26193 0.26420 0.26926 0.27736 0.27776 0.28151 0.28399 0.28739 0.29248 0.29377 0.33484 0.33634 0.33797 0.33858 0.33904 0.33973 0.33993 0.34068 0.34084 0.34104 0.34165 0.34196 0.34222 0.34268 0.34295 0.34315 0.34453 0.34552 0.34929 0.35773 0.36073 0.36234 0.37949 0.40809 0.42035 0.43607 0.44561 0.47068 0.48330 0.48829 0.50943 0.52696 0.53045 0.54061</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.12844174D-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">0.00146701 0.00000141 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000123 0.00000033 0.00000033</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="253">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 R44 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 A80 A81 A82 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 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="253">3.66626 2.61854 2.79788 2.65126 2.78000 1.87088 2.64727 2.69924 2.93482 2.91049 2.93043 2.93908 2.91005 2.08639 2.09379 2.77811 2.59716 2.90925 2.10260 2.86451 2.09239 2.63580 2.90970 2.78284 2.08675 2.08531 2.08426 2.93870 2.08457 2.09882 2.09036 2.08464 2.62582 2.75581 2.81817 2.08871 2.10010 2.06321 2.61472 2.05326 2.82208 2.08341 2.09037 2.09038 1.66327 2.00731 1.90979 1.85428 1.86893 1.89190 1.93083 1.89244 1.93962 1.93793 1.96855 1.92162 1.88647 1.91503 1.89608 1.87327 2.04219 2.10586 2.13514 1.89200 1.92167 1.93047 1.94102 1.89020 1.88851 1.87477 1.97322 1.75110 1.98482 1.94095 1.92521 2.12757 2.07900 2.07661 2.11705 2.09899 2.06446 1.94545 1.92927 1.92299 1.87063 1.88908 1.90498 2.00057 1.92990 1.88568 1.88780 1.88682 1.86829 1.93223 1.90395 1.82907 1.92950 1.95797 1.90808 2.09692 2.33192 1.84987 1.87440 1.91602 1.92945 1.95609 1.92283 1.86575 2.20288 1.90609 2.17386 1.93466 2.15021 2.19306 1.88075 2.20814 2.19390 1.90516 2.02849 2.34935 1.91376 1.94886 1.94886 1.88794 1.88683 1.87539 -1.25728 0.94675 2.99665 0.68977 -1.43724 2.80433 -0.14891 3.02046 2.86423 -1.29209 0.79429 -0.01026 -3.04734 0.00582 -3.11765 -1.02436 3.11337 1.07220 -3.06276 1.07497 -0.96620 1.09173 -1.05372 -3.09489 0.78235 -2.35874 2.82039 -0.32070 -1.32818 1.81391 -1.29524 2.87297 0.80002 2.96474 0.84977 -1.22318 0.82910 -1.28588 2.92436 3.12713 -1.07747 1.02953 -1.08234 0.99625 3.10324 1.02569 3.10429 -1.07191 2.92344 0.72629 -1.45971 -1.21062 2.87541 0.68942 0.83240 -1.36475 2.73244 -0.23675 2.90081 2.90434 -0.24129 -0.04106 3.06868 3.10106 -0.07239 3.11570 -1.05555 1.07922 -1.06999 1.04195 -3.10646 1.00398 3.11592 -1.03249 -2.28046 0.94129 -0.13641 3.08533 2.05795 -1.00349 -0.11696 2.94602 3.02866 -0.19154 -2.46262 -0.32339 1.71592 0.67506 2.81429 -1.42959 2.91080 -0.11351 -0.15303 3.10585 -0.74981 -2.88062 1.34843 -2.91165 1.24072 -0.81341 1.35421 -0.77660 -2.83073 -3.04286 -0.00891 0.01048 3.04443 3.02955 -0.14080 -0.00659 3.10625 -2.80292 0.45895 -0.69724 2.56463 1.37782 -1.64349 0.00045 3.11921 -3.11269 0.00607 3.14024 -1.05071 1.04941 0.02269 2.11492 -2.06814</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">0.000049 0.000012 0.007983 0.001467</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.962934e-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="44">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 R44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 19 19 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">9 37 14 17 8 36 18 20 6 7 8 12 9 22 23 10 17 14 24 11 25 11 13 15 26 27 28 16 29 30 31 32 18 19 18 33 34 35 20 38 21 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="44">1.9401 1.3857 1.4806 1.403 1.4711 0.99 1.4009 1.4284 1.553 1.5402 1.5507 1.5553 1.5399 1.1041 1.108 1.4701 1.3744 1.5395 1.1126 1.5158 1.1072 1.3948 1.5397 1.4726 1.1043 1.1035 1.1029 1.5551 1.1031 1.1106 1.1062 1.1031 1.3895 1.4583 1.4913 1.1053 1.1113 1.0918 1.3837 1.0865 1.4934 1.1025 1.1062 1.1062</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="82">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 A80 A81 A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">9 14 8 18 6 6 6 7 7 8 5 5 5 9 9 22 5 5 10 3 3 3 5 5 14 1 1 1 6 6 11 7 7 11 9 9 10 5 5 5 26 26 27 10 10 10 16 16 29 2 2 2 8 8 31 11 11 18 13 13 13 18 18 33 2 2 7 4 4 15 15 15 20 4 4 19 20 20 20 39 39 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">37 17 36 20 7 8 12 8 12 12 9 22 23 22 23 23 10 17 17 5 14 24 14 24 24 6 11 25 11 25 25 11 13 13 10 15 15 26 27 28 27 28 28 16 29 30 29 30 30 8 31 32 31 32 32 18 19 19 18 33 34 33 34 34 7 35 35 15 16 16 20 38 38 19 21 21 39 40 41 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">95.2984 115.0107 109.4228 106.2425 107.0818 108.3981 110.6283 108.4291 111.1322 111.0352 112.7896 110.1007 108.087 109.7229 108.6372 107.3307 117.0089 120.6568 122.3343 108.4037 110.1036 110.6079 111.2124 108.3008 108.2037 107.4164 113.0574 100.3305 113.7217 111.2083 110.3066 121.9009 119.118 118.9807 121.2979 120.2633 118.2846 111.4661 110.5392 110.1793 107.1794 108.2364 109.1475 114.6242 110.5749 108.0417 108.1627 108.1067 107.0451 110.7085 109.0884 104.7982 110.5523 112.1834 109.325 120.1449 133.609 105.9895 107.3952 109.78 110.5495 112.0754 110.1699 106.8999 126.2155 109.2111 124.5529 110.8476 123.198 125.6529 107.7592 126.5173 125.7011 109.1576 116.2236 134.6076 109.6501 111.6616 111.6613 108.1713 108.1073 107.4518</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="126">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 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="126">37 37 37 17 17 17 14 14 36 36 36 20 20 18 18 7 7 7 8 8 8 12 12 12 6 6 8 8 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 8 8 8 5 5 5 22 22 22 23 23 23 5 5 17 17 5 5 10 10 3 3 3 5 5 5 24 24 24 1 1 6 6 25 25 7 7 13 13 7 7 7 11 11 11 9 9 10 10 10 10 10 29 29 29 30 30 30 11 11 19 19 11 11 18 18 13 13 33 33 34 34 15 15 38 38 4 4 4 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="126">1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="126">9 9 9 14 14 14 17 17 8 8 8 18 18 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 17 17 17 17 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="126">6 11 25 8 31 32 7 35 5 14 24 15 16 19 21 9 22 23 9 22 23 9 22 23 10 17 10 17 10 17 3 14 24 3 14 24 3 14 24 26 27 28 26 27 28 26 27 28 1 11 25 1 11 25 1 11 25 11 13 11 13 2 35 2 35 2 31 32 2 31 32 2 31 32 10 15 10 15 10 15 9 15 9 15 16 29 30 16 29 30 18 19 18 19 18 33 34 18 33 34 18 33 34 4 16 4 16 20 38 20 38 4 15 4 15 4 15 4 21 4 21 39 40 41 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="126">-72.0368 54.245 171.6953 39.5207 -82.3477 160.6765 -8.5322 173.0596 164.1083 -74.031 45.5097 -0.5881 -174.5997 0.3334 -178.6284 -58.6917 178.3828 61.4324 -175.4833 61.5912 -55.3592 62.5516 -60.3738 -177.3243 44.8254 -135.1461 161.5965 -18.375 -76.0991 103.9294 -74.212 164.609 45.8375 169.8672 48.6882 -70.0833 47.5037 -73.6752 167.5532 179.1712 -61.7342 58.9875 -62.0136 57.0811 177.8028 58.7678 177.8624 -61.4158 167.5006 41.6131 -83.6354 -69.3634 164.7491 39.5006 47.6933 -78.1943 156.5572 -13.5647 166.2041 166.4063 -13.8249 -2.3526 175.8222 177.6775 -4.1477 178.5162 -60.4787 61.8348 -61.3058 59.6994 -177.9872 57.524 178.5291 -59.1575 -130.6605 53.9317 -7.8158 176.7765 117.9121 -57.4957 -6.7016 168.7944 173.5293 -10.9747 -141.0977 -18.5287 98.3148 38.6779 161.2469 -81.9096 166.7763 -6.5038 -8.7679 177.9519 -42.961 -165.0476 77.2594 -166.8251 71.0882 -46.6048 77.5906 -44.4961 -162.1891 -174.343 -0.5105 0.6006 174.4331 173.5804 -8.067 -0.3774 177.9753 -160.5954 26.2959 -39.9488 146.9424 78.9436 -94.1652 0.0257 178.7176 -178.344 0.3479 -180.0774 -60.2015 60.1269 1.3001 121.176</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="126">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.7235"
                                 y3="2.7023"
                                 z3="1.6341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.7552"
                                 y3="-1.7698"
                                 z3="0.5351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.3481"
                                 y3="1.6477"
                                 z3="-0.6993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.9947"
                                 y3="-0.9657"
                                 z3="-0.2501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.1709"
                                 y3="0.5660"
                                 z3="-0.3363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="1.4582" y3="1.7524" z3="0.3488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.5779"
                                 y3="-0.7320"
                                 z3="0.2039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="3.6817" y3="0.6273" z3="0.0338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.0784"
                                 y3="1.7150"
                                 z3="0.2201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.1088"
                                 y3="-0.8122"
                                 z3="0.2667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.6589"
                                 y3="0.3105"
                                 z3="0.2103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.9774"
                                 y3="0.6427"
                                 z3="-1.8703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.5108"
                                 y3="-2.2183"
                                 z3="0.3147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.3535"
                                 y3="-0.7172"
                                 z3="-0.2200">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.0801"
                                 y3="0.1959"
                                 z3="0.0389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.9962"
                                 y3="-2.3610"
                                 z3="-0.0808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.3864"
                                 y3="-1.7363"
                                 z3="0.5925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.6552"
                                 y3="-1.0469"
                                 z3="-0.0700">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.1388"
                                 y3="1.1189"
                                 z3="-0.1259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.2837"
                                 y3="0.3640"
                                 z3="-0.2783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.6979"
                                 y3="0.7168"
                                 z3="-0.4679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.8314"
                                 y3="2.7031"
                                 z3="-0.0566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.7486"
                                 y3="1.7454"
                                 z3="1.4104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.7878"
                                 y3="0.8650"
                                 z3="1.1009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.3640"
                                 y3="2.2290"
                                 z3="-0.7060">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.5073"
                                 y3="-0.1662"
                                 z3="-2.3847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.9252"
                                 y3="0.5654"
                                 z3="-2.1645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.3487"
                                 y3="1.5922"
                                 z3="-2.2715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.0563"
                                 y3="-2.9041"
                                 z3="-0.3283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.3975"
                                 y3="-2.5922"
                                 z3="1.3418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.3457"
                                 y3="-0.9847"
                                 z3="-1.2835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.4112"
                                 y3="-0.6653"
                                 z3="0.0635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.4996"
                                 y3="-3.0595"
                                 z3="0.5964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.0633"
                                 y3="-2.7845"
                                 z3="-1.0902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.0409"
                                 y3="-2.6635"
                                 z3="1.0311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.2809"
                                 y3="1.6460"
                                 z3="-0.4250">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.3056"
                                 y3="1.8788"
                                 z3="2.6072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.0986"
                                 y3="2.1985"
                                 z3="-0.1412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.8381"
                                 y3="1.8023"
                                 z3="-0.4669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.0663"
                                 y3="0.3282"
                                 z3="-1.4223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.3103"
                                 y3="0.2954"
                                 z3="0.3353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 20 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.2450999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H20O3S/c1-9-5-11-13(20-9)4-3-10-12-7-19-8-15(18)17(12,2)6-14(21)16(10)11/h5,7,14-15,18,21H,3-4,6,8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,12,13,16,19,6,17,14,20,10,15,7,18,9,8,11,5,3,2,4,1/CRV:5.3,7.3,9.3,10.3,11.3,12.3,13.3,16.3/rA:41SOOOCCC3CCC3C3CCCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s5;s1s6;s7;s9s10;s5;s10;s2s8;s11;s13;s2s7;s4s15s16;s15;s4s19;s20;s6;s6;s8;s9;s12;s12;s12;s13;s13;s14;s14;s16;s16;s17;s3;s1;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 6.423880 0.000000 5.681379 3.681655 0.000000 5.263571 7.830968 8.754082 0.000000 4.101683 2.953863 2.458057 6.353594 0.000000 2.704463 4.209134 3.075873 6.122162 1.544295 0.000000 4.374509 2.434617 3.762014 5.595945 1.525867 2.491499 0.000000 5.125658 2.450060 1.422231 7.845085 1.556679 2.511778 2.510499 0.000000 1.841280 5.190332 4.521474 4.769135 2.586336 1.542434 2.954894 3.918693 0.000000 3.861893 3.779586 4.995591 4.138763 2.552509 2.899102 1.472627 3.859018 2.534552 0.000000 2.784257 4.890544 5.261704 3.601141 2.893410 2.565223 2.467817 4.355723 1.519769 1.361249 0.000000 4.880331 3.842744 2.828690 6.393589 1.548057 2.534839 2.520259 2.555479 3.121845 3.189854 3.374808 0.000000 5.098859 4.295170 6.291507 3.745072 3.920158 4.432221 2.565937 5.074781 3.958127 1.537311 2.535283 4.376150 0.000000 6.395826 1.426922 2.412988 8.351952 2.534536 3.847755 2.807822 1.524274 5.074547 4.273568 5.134733 3.196665 5.118654 0.000000 3.266048 6.177452 6.631321 2.257992 4.283544 3.877924 3.777458 5.777930 2.519385 2.420628 1.436078 4.506438 2.892599 6.503229 0.000000 5.495239 5.814418 7.530097 2.443262 5.098758 5.388645 3.938132 6.417291 4.514673 2.636392 3.001670 5.292827 1.543761 6.560499 2.561075 0.000000 5.518839 1.370413 4.119280 6.482456 2.491926 3.618283 1.346589 2.752554 4.257393 2.479429 3.689081 3.448522 2.950130 2.359704 4.897907 4.477808 0.000000 4.548837 6.479349 7.530146 1.353990 5.095449 4.993149 4.253624 6.555152 3.788423 2.794306 2.430291 5.249458 2.473585 7.018054 1.373736 1.470121 5.131463 0.000000 3.382075 7.503915 7.527422 2.256889 5.342554 4.664662 5.077584 6.840058 3.137053 3.798709 2.629913 5.426343 4.270529 7.714576 1.414190 3.662960 6.260679 2.219839 0.000000 4.669041 8.356951 8.736881 1.361036 6.458021 5.940566 5.982649 7.975859 4.445014 4.579796 3.657973 6.466337 4.610282 8.704804 2.232650 3.563325 7.046970 2.164726 1.379817 0.000000 5.753718 9.826001 10.091691 2.403983 7.871345 7.276622 7.449000 9.393434 5.748785 6.049400 5.100643 7.802720 6.011097 10.156203 3.690076 4.829625 8.514579 3.539348 2.612976 1.469822 0.000000 3.063655 4.904890 2.803696 6.887741 2.181900 1.098844 3.454278 2.782216 2.168004 3.928003 3.463721 2.748831 5.462961 4.252780 4.647043 6.347930 4.520800 5.847415 5.217028 6.550953 7.797751 0.000000 2.660259 4.141162 3.349295 6.564512 2.149484 1.100625 2.760850 2.623366 2.180749 3.246277 3.048809 3.468615 4.692160 3.938033 4.352115 5.754105 3.632903 5.420515 5.161337 6.414719 7.748315 1.753891 0.000000 4.900184 2.695063 2.041391 8.108266 2.183875 2.603876 2.870309 1.098390 4.055344 4.128430 4.568783 3.486401 5.348160 2.137323 6.000649 6.727418 2.998192 6.821922 7.038984 8.203798 9.615696 2.923340 2.242595 0.000000 2.414399 5.873546 4.747825 4.857565 3.054172 2.158741 3.656011 4.413665 1.097007 3.227783 2.146442 3.058447 4.565288 5.583108 2.762856 4.911522 4.997440 4.047915 3.044397 4.361789 5.549228 2.338006 3.029207 4.728935 0.000000 5.900603 3.557249 3.085345 6.889973 2.201187 3.500523 2.807982 2.803212 4.124287 3.633186 4.121418 1.095318 4.539472 2.897927 5.200884 5.514219 3.368019 5.725808 6.215473 7.129917 8.472256 3.756298 4.316552 3.853889 4.098705 0.000000 4.659819 4.555206 3.877426 5.496782 2.212258 2.830148 2.778234 3.526279 2.831097 2.911189 2.866011 1.095287 3.994686 4.144802 3.744774 4.630356 3.877367 4.450360 4.580213 5.543550 6.838628 3.135953 3.853608 4.352824 2.560630 1.756920 0.000000 5.091605 4.599814 2.544110 7.132155 2.197657 2.772116 3.481902 2.832372 3.480512 4.152198 4.104600 1.095616 5.420801 3.682554 5.186701 6.269379 4.391222 6.070458 5.911029 7.033495 8.292591 2.531300 3.733628 3.738036 3.196099 1.769163 1.758442 0.000000 5.990895 3.964083 6.267062 4.491560 4.063643 4.909866 2.704907 5.073995 4.653490 2.175506 3.336953 4.318354 1.097895 4.822882 3.782729 2.137515 2.764235 3.296687 5.141416 5.433100 6.800090 5.887741 5.244503 5.492979 5.164109 4.210971 4.020454 5.408127 0.000000 5.312574 4.309527 6.683080 4.256700 4.403059 4.827548 2.942340 5.358723 4.462287 2.140229 3.126386 5.140264 1.098896 5.341053 3.507448 2.152460 3.007343 3.078691 4.841604 5.144550 6.505285 5.913013 4.839961 5.433875 5.238184 5.311322 4.900420 6.173067 1.758536 0.000000 6.913982 2.066973 2.696447 8.404198 2.834010 4.300439 3.152290 2.185113 5.396467 4.514886 5.380985 2.932850 5.259430 1.096654 6.665843 6.600029 2.814806 7.105565 7.860211 8.791812 10.219306 4.628915 4.632005 3.068877 5.730851 2.293970 3.857304 3.406548 4.795358 5.654574 0.000000 7.172312 2.045645 2.657445 9.415919 3.489339 4.642508 3.836450 2.159367 5.985487 5.308325 6.149785 4.152280 6.127397 1.096264 7.540679 7.600381 3.252122 8.076525 8.736232 9.755377 11.207350 4.916860 4.586966 2.460375 6.505539 3.830851 5.157790 4.464016 5.817275 6.252039 1.746916 0.000000 6.117981 6.386674 8.409968 2.708484 5.985629 6.235372 4.711403 7.219244 5.366532 3.458730 3.859294 6.311452 2.177682 7.288200 3.329327 1.095406 5.062003 2.125761 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3.465581 6.928868 7.302612 2.920994 2.365950 9.149927 8.602854 5.584767 0.000000 1.341535 5.839176 5.713429 5.464870 4.064565 2.868334 4.017425 4.907871 2.403476 3.590425 2.886090 5.175716 4.699350 6.036513 3.546430 5.297110 4.937087 4.609527 4.009277 5.142568 6.315329 3.513128 2.381148 4.478019 3.332168 6.083872 5.099903 5.561399 5.623546 4.647529 6.706099 6.754603 5.765740 6.205372 5.350013 6.360614 0.000000 3.007757 7.948545 7.487870 3.290443 5.520032 4.604729 5.529609 6.962167 3.079922 4.417931 3.104872 5.583554 5.139326 8.002581 2.253927 4.691266 6.790154 3.276323 1.080457 2.188298 3.009739 4.956478 5.109610 7.123450 2.792484 6.484691 4.790796 5.880379 6.002077 5.696142 8.176504 8.981088 5.343166 5.177136 7.171317 8.402489 3.931509 0.000000 5.602083 10.285685 10.190024 3.332709 8.104911 7.341924 7.865730 9.605099 5.801184 6.537538 5.432143 8.024727 6.719840 10.501312 4.118121 5.678234 9.015898 4.290259 2.805270 2.126132 1.094517 7.733112 7.815722 9.797677 5.495909 8.786276 7.081948 8.385966 7.544095 7.223791 10.589806 11.528969 5.992770 5.972968 9.179652 11.120177 6.329652 2.787098 0.000000 6.597230 10.232052 10.522525 2.709199 8.311884 7.860232 7.886846 9.860689 6.362047 6.502699 5.648510 8.062303 6.353378 10.540902 4.247635 5.059361 8.931389 3.918574 3.297896 2.118415 1.094353 8.359363 8.432396 10.186166 6.053293 8.641601 7.034785 8.551670 7.009339 6.950128 10.495366 11.615836 5.317237 5.081653 8.983103 11.466916 7.199090 3.734499 1.771394 0.000000 6.220320 10.277123 10.793545 2.700939 8.512052 7.903963 7.955911 10.002056 6.392583 6.514317 5.652802 8.583196 6.320863 10.726152 4.241738 5.083410 8.934570 3.914817 3.308968 2.118565 1.094414 8.499287 8.258584 10.143087 6.338896 9.239131 7.659919 9.135391 7.156169 6.656762 10.854009 11.763944 5.083794 5.436437 8.887169 11.694362 6.612496 3.763490 1.771227 1.774759 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5603600 0.1828644 0.1527335</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-9.95286 -9.94380 -9.93961 -9.93346 -9.93260 -9.92058 -9.90737 -9.90413 -9.90192 -9.90179 -9.90069 -9.89275 -9.88981 -9.88921 -9.88325 -9.87541 -7.67025 -5.69361 -5.68822 -5.67852 -1.04062 -0.99637 -0.96208 -0.79715 -0.75787 -0.74048 -0.72370 -0.71710 -0.69282 -0.67627 -0.65510 -0.62527 -0.62283 -0.59997 -0.57927 -0.56089 -0.54595 -0.52856 -0.50017 -0.48871 -0.48534 -0.46799 -0.44916 -0.44552 -0.43022 -0.41915 -0.40980 -0.40222 -0.39681 -0.39505 -0.39194 -0.37933 -0.36476 -0.35895 -0.35764 -0.35529 -0.34869 -0.34645 -0.33456 -0.32605 -0.32546 -0.32403 -0.31655 -0.31096 -0.30750 -0.30225 -0.29305 -0.28688 -0.26992 -0.26757 -0.25719 -0.23051 -0.22476 -0.19107 -0.18941 -0.15289</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="177">-0.05359 -0.00409 0.01792 0.02318 0.02866 0.04133 0.06544 0.07951 0.08930 0.09501 0.10403 0.10531 0.11368 0.12032 0.12373 0.12623 0.13247 0.13568 0.14241 0.14961 0.15220 0.15911 0.15944 0.16845 0.17185 0.17279 0.18135 0.18217 0.18527 0.18913 0.19341 0.19649 0.20098 0.20931 0.21066 0.21595 0.23004 0.23605 0.23675 0.24318 0.24552 0.24908 0.25549 0.25823 0.26599 0.27799 0.28719 0.29754 0.30368 0.31129 0.31860 0.32300 0.32688 0.33355 0.34157 0.35169 0.35731 0.36150 0.37168 0.37845 0.38521 0.38930 0.39698 0.40042 0.41082 0.41582 0.42083 0.42507 0.43560 0.44191 0.44870 0.45335 0.46165 0.47032 0.47809 0.48842 0.49159 0.49820 0.50358 0.51425 0.51938 0.53380 0.54011 0.55189 0.56796 0.57310 0.57870 0.58887 0.60188 0.60939 0.61537 0.63187 0.64319 0.65646 0.65946 0.68708 0.69974 0.72804 0.73749 0.75037 0.75569 0.77992 0.79477 0.80659 0.83320 0.85156 0.85401 0.86656 0.87574 0.87883 0.89528 0.90821 0.92839 0.94451 0.94837 0.95021 0.95871 0.98676 1.00295 1.01048 1.02181 1.03227 1.05398 1.06537 1.08200 1.09011 1.09549 1.09801 1.10416 1.13158 1.14225 1.17811 1.18049 1.19061 1.19985 1.22018 1.23079 1.23558 1.25299 1.27080 1.28547 1.30998 1.32292 1.34132 1.34750 1.38685 1.40901 1.51090 1.54842 1.76520 1.78329 1.81095 5.17303 5.19517 5.20217 7.45844 22.36137 22.47210 22.51582 22.54454 22.59292 22.61171 22.62079 22.63854 22.64295 22.65774 22.68291 22.70153 22.72400 22.74514 22.75683 22.80771 22.87013 41.53346 41.53962 41.55375 191.70403</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="258">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258</array>
                     <array dataType="xsd:string"
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                              <property dictRef="g:atomicType">
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                           <atom elementType="C"
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                                 x3="1.504847"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                           <atom elementType="C"
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                           </atom>
                           <atom elementType="C"
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                                 x3="-0.018666"
                                 y3="1.705877"
                                 z3="0.131752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a13"
                                 x3="-0.544181"
                                 y3="-2.179853"
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                                 id="a14"
                                 x3="4.417486"
                                 y3="-0.762409"
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                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.102303"
                                 y3="0.165474"
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                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.881388"
                                 y3="-2.367031"
                                 z3="-0.24121">
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                           <atom elementType="C"
                                 id="a17"
                                 x3="2.410349"
                                 y3="-1.828037"
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                                 id="a18"
                                 x3="-2.650022"
                                 y3="-1.095185"
                                 z3="-0.116211">
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                                 id="a19"
                                 x3="-3.215297"
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                           <atom elementType="C"
                                 id="a20"
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                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.808365"
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                           <atom elementType="H"
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                           <atom elementType="H"
                                 id="a24"
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                                 id="a35"
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                                 id="a36"
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                                 y3="1.877498"
                                 z3="-0.283685">
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                                 id="a37"
                                 x3="-0.584595"
                                 y3="2.171936"
                                 z3="2.50727">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.164669"
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                                 z3="0.151273">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.942295"
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                                 z3="-0.321425">
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                           <atom elementType="H"
                                 id="a40"
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                                 z3="-1.397508">
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                           </atom>
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                                 id="a41"
                                 x3="-6.435142"
                                 y3="0.233656"
                                 z3="0.361236">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 20 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.2450999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H20O3S/c1-9-5-11-13(20-9)4-3-10-12-7-19-8-15(18)17(12,2)6-14(21)16(10)11/h5,7,14-15,18,21H,3-4,6,8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,12,13,16,19,6,17,14,20,10,15,7,18,9,8,11,5,3,2,4,1/CRV:5.3,7.3,9.3,10.3,11.3,12.3,13.3,16.3/rA:41SOOOCCC3CCC3C3CCCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s5;s1s6;s7;s9s10;s5;s10;s2s8;s11;s13;s2s7;s4s15s16;s15;s4s19;s20;s6;s6;s8;s9;s12;s12;s12;s13;s13;s14;s14;s16;s16;s17;s3;s1;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.249861 4.732903 6.870880 4.018034 4.547699 4.755585 3.148373 5.540079 4.317557 2.159546 2.965215 5.355783 1.110646 5.730520 3.183897 2.173801 3.373802 2.828108 4.483043 4.852880 6.216729 5.854776 4.615133 5.474532 5.119965 5.628859 5.044624 6.352540 1.780065 0.000000 7.046915 2.118232 2.737344 8.443223 2.801172 4.281214 3.172472 2.188469 5.341789 4.537948 5.399884 2.849417 5.396572 1.106172 6.712430 6.485822 2.878700 7.112254 7.963445 8.886523 10.338058 4.594410 4.669638 3.091341 5.632166 2.199084 3.784726 3.297095 4.967273 6.072978 0.000000 7.435569 2.059943 2.771206 9.518702 3.524320 4.699336 3.877485 2.206691 6.031343 5.346636 6.224775 4.163805 6.211510 1.103147 7.639728 7.535027 3.295720 8.136203 8.894117 9.912534 11.391750 4.944524 4.704892 2.521942 6.528880 3.828325 5.170890 4.450000 5.804189 6.622245 1.802274 0.000000 6.521270 6.389401 8.428124 2.780508 6.009344 6.319945 4.731307 7.234805 5.495070 3.530235 3.982177 6.264837 2.191654 7.300065 3.412122 1.105299 5.057051 2.164414 4.406594 4.111006 5.226843 7.340895 6.500754 7.438792 5.919540 6.395944 5.615195 7.283082 2.576863 2.408800 7.318770 8.290042 0.000000 6.242515 5.802146 7.429027 2.995163 5.092537 5.609726 4.050288 6.404232 4.831474 3.015112 3.453697 4.963567 2.206043 6.447490 3.120936 1.111326 4.559865 2.145221 4.213643 4.139421 5.365321 6.523901 6.068703 6.853212 5.011892 5.001010 4.219750 5.958923 2.433620 3.087841 6.244476 7.504116 1.780700 0.000000 6.398090 2.041687 5.276172 6.464313 3.558479 4.541055 2.187008 3.841611 4.991248 2.802012 4.167048 4.458354 2.697327 3.363512 5.156321 4.139069 1.091806 5.106442 6.601747 7.244389 8.706170 5.513516 4.411841 3.889098 5.765386 4.306461 4.716426 5.449322 2.072285 2.912389 3.773037 4.091283 4.584237 4.392804 0.000000 6.353447 4.087353 0.990029 9.709793 3.305016 3.792124 4.518702 2.028044 5.276671 5.795885 6.103394 3.796363 7.111100 2.765076 7.547252 8.289468 4.733875 8.432010 8.494436 9.720070 11.108345 3.417697 3.943094 2.323396 5.557976 4.008135 4.847288 3.439165 7.087648 7.538473 3.187552 2.669714 9.228948 8.306226 5.765912 0.000000 1.385673 6.333448 5.915355 5.482830 4.334529 3.034457 4.342892 5.225250 2.486076 3.787746 2.947021 5.354692 4.779989 6.455099 3.490596 5.462420 5.370287 4.671479 3.781647 5.007815 6.156484 3.570348 2.582606 4.821079 3.346972 6.305439 5.180559 5.687640 5.693251 4.544570 7.034019 7.200500 6.168006 6.204933 5.787974 6.464391 0.000000 2.787388 8.075232 7.591488 3.340898 5.655424 4.697722 5.611115 7.075363 3.181664 4.469021 3.129495 5.801397 5.101301 8.147344 2.278819 4.741403 6.877517 3.326640 1.086539 2.202201 3.071764 5.118727 5.066989 7.181218 3.042401 6.704259 5.004796 6.139464 6.146781 5.278079 8.287966 9.134991 5.458879 5.207020 7.228698 8.420197 3.493934 0.000000 5.546810 10.452840 10.312384 3.406939 8.262866 7.478588 7.995071 9.751083 5.941871 6.659419 5.528065 8.218569 6.767020 10.674641 4.197720 5.827009 9.151599 4.396313 2.836378 2.133773 1.102495 7.925393 7.848444 9.907833 5.694101 8.977828 7.259483 8.614730 7.773749 6.885349 10.708117 11.712940 6.160583 6.204305 9.297865 11.181382 6.069323 2.841676 0.000000 6.592979 10.417709 10.654163 2.793723 8.477839 8.001540 8.044933 10.017769 6.492124 6.672976 5.777314 8.247940 6.503520 10.727285 4.357885 5.253706 9.096340 4.054404 3.366297 2.161793 1.106177 8.550324 8.478434 10.308686 6.200377 8.826014 7.203928 8.763452 7.372187 6.771821 10.622947 11.810020 5.457952 5.412866 9.145036 11.579445 7.058282 3.836787 1.788793 0.000000 6.351386 10.459205 10.944911 2.793188 8.691312 8.075900 8.107056 10.168995 6.587205 6.662417 5.794170 8.778365 6.368439 10.919997 4.342009 5.278559 9.084339 4.039915 3.354066 2.161791 1.106179 8.718688 8.326076 10.273383 6.564702 9.420584 7.831205 9.362141 7.323235 6.337414 10.987647 11.962769 5.294340 5.774414 9.018283 11.806763 6.526200 3.811862 1.788071 1.783593 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5377056 0.1795667 0.1472212</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= 249 249 249 249 249 MxSgAt= 41 MxSgA2= 41.</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 14535 NPrTT= 72890 LenC2= 12840 LenP2D= 40908.</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= 258 RedAO= T EigKep= 5.41D-04 NBF= 258</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</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= 249 249 249 249 249 MxSgAt= 41 MxSgA2= 41.</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">-1281.87407497746</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1281.93493777511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060862797655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.14446362046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.209525845346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1281.48496548966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.659498130794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.15883664826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.673871158599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.23483684421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076000195952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.23588694150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001050097291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.23598199659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000095055084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.23599189879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009902205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.23599584274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003943945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.23598412059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011722152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.23598443950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000318916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.23598423545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000204052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.23598477717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000541714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.23598479389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.23598479437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.23598479461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.23598479463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-1282.23598479</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">1.278295538290e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.778315093029e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.332834137821e+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=567072446.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      221420 IEndB=      221420 NGot=   939524096 MDV=   381138511</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   381138511 LenY=   381071506</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=  33411 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">7.08086020e-01 -4.04559835e-01 -1.25603047e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="41">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="41">16 8 8 8 6 6 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025321620 0.034413714 0.001614190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015150934 -0.015351450 0.010805141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003903341 0.018485040 -0.022174673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018143529 -0.025105602 -0.003194357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004112373 0.008435987 -0.005291683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004037821 -0.003379512 -0.002634376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011909951 0.017275211 -0.002298068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015290765 -0.012729432 0.005947950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021725309 -0.021232391 -0.005135750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016283012 -0.018107736 -0.004094581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006454705 0.022831732 -0.004339015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001888538 0.002026811 -0.003241387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002861575 0.001834300 0.003886208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014511997 0.009405626 -0.010705274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006782052 -0.014754448 0.000553609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003466713 -0.000309845 -0.001496311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009099593 -0.021206902 0.009282134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024544977 -0.020854539 0.009055725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016084787 0.016362832 -0.001161300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017070634 0.041554419 -0.004737673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006991054 0.004213880 -0.001110054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001764641 0.003275457 -0.002041734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000801126 -0.001473980 0.004352734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005037211 -0.003586987 0.012002473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006710740 0.006250798 -0.000464242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003526683 -0.004676462 -0.002403681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006616228 -0.002180511 0.002341683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004234669 0.004847313 -0.000032920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007029895 -0.000758146 -0.000552818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002926165 -0.002395450 0.006572462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004370395 0.000958828 -0.009053263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006032184 -0.002517877 0.005755471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003444003 -0.005410999 0.002752222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002568221 -0.004904209 -0.007066125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005437515 -0.005589139 0.002968494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016630652 0.005008405 0.001795400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006810381 -0.013760647 0.012656736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000132931 0.003848645 0.002518309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000255242 0.004614078 0.000225047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005647736 -0.002678028 -0.006097144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006714998 -0.002678785 0.004240439</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.041554419</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010791534</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.26274385543</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.26276405569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020200252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.26276346366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000592027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.26276420381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000740155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.26276428413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000080318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.26276429769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.26276429807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.26276429814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.26276429816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</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">-1282.26276430</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.276844744213e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.722720958109e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.306015791063e+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=567072446.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      221420 IEndB=      221420 NGot=   939524096 MDV=   381138511</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   381138511 LenY=   381071506</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=  33411 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="258">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258</array>
                     <array dataType="xsd:string" dictRef="x:label" size="258">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="258">-88.070213 -18.813188 -18.798164 -18.776589 -9.964938 -9.957447 -9.950762 -9.947004 -9.941419 -9.940564 -9.925756 -9.913435 -9.912459 -9.909889 -9.909057 -9.905915 -9.899426 -9.897993 -9.897800 -9.889215 -9.880261 -7.672219 -5.695526 -5.690931 -5.680791 -0.999966 -0.973263 -0.943525 -0.791947 -0.754085 -0.729500 -0.712695 -0.711489 -0.683554 -0.670807 -0.649860 -0.622528 -0.620371 -0.592819 -0.576544 -0.559994 -0.531903 -0.523089 -0.495320 -0.482038 -0.477780 -0.463311 -0.446672 -0.441642 -0.425715 -0.409815 -0.407055 -0.394400 -0.391289 -0.388362 -0.387270 -0.376980 -0.362724 -0.356428 -0.353059 -0.351651 -0.346821 -0.343056 -0.331133 -0.327923 -0.322053 -0.321329 -0.316935 -0.308750 -0.306950 -0.300647 -0.292921 -0.287493 -0.272448 -0.267621 -0.255969 -0.234546 -0.226040 -0.195175 -0.192829 -0.155057 -0.063522 -0.013894 -0.002968 0.011747 0.018928 0.031381 0.053559 0.073978 0.075767 0.092478 0.096806 0.098305 0.106884 0.113497 0.116992 0.119398 0.128475 0.133775 0.136144 0.141352 0.145725 0.151511 0.154165 0.161626 0.166590 0.169271 0.173490 0.176940 0.177468 0.181416 0.183182 0.186551 0.191224 0.198176 0.205063 0.205681 0.214934 0.221871 0.228404 0.235500 0.238218 0.244991 0.251161 0.253434 0.258545 0.267373 0.284993 0.288127 0.295854 0.306672 0.308560 0.312515 0.325299 0.328294 0.333535 0.343768 0.346641 0.353265 0.362271 0.363545 0.370929 0.383063 0.389480 0.394495 0.397570 0.403792 0.407097 0.410072 0.416951 0.430118 0.439771 0.446243 0.450392 0.462003 0.466505 0.482919 0.484278 0.491661 0.492583 0.497130 0.507579 0.519010 0.544705 0.554028 0.561306 0.567034 0.575055 0.585591 0.597195 0.606896 0.609577 0.619303 0.632744 0.639267 0.664470 0.676276 0.688975 0.707276 0.729493 0.738394 0.757769 0.766137 0.784763 0.799509 0.821956 0.838426 0.847119 0.856945 0.865898 0.873236 0.886087 0.902468 0.924372 0.924909 0.943155 0.951158 0.961925 0.973956 0.995489 1.010090 1.020705 1.033082 1.044043 1.067498 1.071164 1.076718 1.091864 1.099787 1.119743 1.124667 1.126863 1.160908 1.167309 1.173083 1.197659 1.203239 1.231741 1.237750 1.258012 1.272561 1.291247 1.297866 1.323639 1.338231 1.346012 1.380331 1.390333 1.442914 1.511002 1.739700 1.756928 1.790538 5.171002 5.181295 5.197486 7.443618 22.355062 22.458598 22.504861 22.538400 22.582130 22.604612 22.613781 22.628594 22.638601 22.650735 22.668223 22.688885 22.709809 22.730475 22.745761 22.781766 22.830499 41.519980 41.531248 41.546506 191.680183</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="258">121.096030 29.115701 29.116453 29.118112 15.958798 15.957111 15.955310 15.956510 15.953637 15.958250 15.957650 15.953996 15.954200 15.956844 15.953468 15.957114 15.952563 15.955954 15.955916 15.953534 15.955776 18.391243 17.451566 17.458551 17.472586 2.482943 2.499148 2.549378 1.444182 1.525101 1.580778 1.749649 1.650397 1.575854 1.622272 1.881153 1.546703 1.558305 1.666237 1.686252 1.480942 1.741472 1.507854 1.564106 1.303962 1.618474 1.248776 1.270639 1.393610 1.298401 1.225064 1.303340 1.373980 1.305349 1.189400 1.308099 1.327000 1.356637 1.281608 1.227133 1.275119 1.349664 1.471003 1.480229 1.420518 1.652580 1.461024 1.488214 1.487590 1.819504 1.821878 1.776466 1.538623 1.693752 1.638280 1.626723 2.117979 1.624951 1.816335 1.496991 1.553878 1.695408 1.818357 1.784468 1.792341 1.566298 1.649476 1.578355 1.612095 1.404120 1.348708 1.250024 1.499370 1.576178 1.571096 1.331577 1.311105 1.514194 1.317861 1.441515 1.237390 1.772195 1.637572 1.664730 1.379455 1.415533 1.353839 1.287133 1.280784 1.147539 1.336053 1.071540 1.449891 1.262354 1.588813 1.461711 1.567803 1.545355 1.622904 1.270196 1.439378 1.337169 1.426167 1.425554 1.428386 1.421172 1.657494 2.029629 1.447154 1.477281 1.352933 1.597647 1.584489 1.956377 2.008488 1.774965 1.591522 1.582870 2.022234 1.931198 1.800207 1.845791 2.064210 2.054153 2.036178 2.028228 2.021039 2.055909 2.339973 1.977270 2.164056 2.079208 2.336966 2.221721 2.044474 2.207455 1.823523 2.091477 2.185569 1.839494 2.233934 2.405278 2.120032 2.443241 2.027946 2.760958 2.132736 2.293671 2.126459 2.639394 2.484719 1.937225 2.182437 2.225428 2.474702 2.471217 2.453502 2.492796 2.342036 2.332958 2.220879 2.209675 2.488402 2.677034 2.643373 2.637156 2.575349 2.794905 2.835676 2.625235 2.958427 2.970468 2.828409 2.695217 2.824481 2.844768 2.878397 2.991628 2.809799 2.881369 2.987353 2.815711 2.839921 2.843469 2.594612 2.865348 2.731605 2.688410 2.691429 2.888163 2.793608 2.881136 2.709596 2.919454 2.779114 2.894100 2.845964 3.061111 2.836900 2.947863 2.988083 2.938620 2.901466 3.032666 2.940544 2.918062 2.989623 3.082573 2.791563 3.113142 5.066160 5.245715 5.341775 13.887012 13.889927 13.839635 29.711620 57.410296 57.407251 57.411775 57.408221 57.404446 57.393547 57.408982 57.394214 57.404776 57.397594 57.397639 57.388920 57.396682 57.394475 57.403606 57.392526 57.394719 105.846772 105.843697 105.842567 495.207520</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.276844744213D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5155.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Jul  9 03:49:52 2017</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="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">S O O O C C 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">0.012915 -0.187373 -0.424902 -0.195653 0.247572 -0.478754 0.291683 -0.205464 -0.709553 0.029590 0.211912 -0.791546 -0.540463 -0.402977 0.161006 -0.517807 -0.363822 0.086060 -0.511491 0.296270 -0.808575 0.264164 0.221775 0.230608 0.310486 0.214065 0.239162 0.253260 0.231260 0.228488 0.227091 0.206807 0.234867 0.237350 0.256441 0.345457 0.104345 0.275321 0.242128 0.238239 0.240061</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="258">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="258">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="258">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="258">0.74104 1.22736 0.97754 1.00855 1.06860 0.88880 1.80921 1.79779 1.78898 0.20989 0.21162 0.21255 0.83017 0.68474 0.57852 0.94315 0.67237 0.38484 1.13237 0.85933 0.95070 0.89248 1.02750 1.15909 1.23205 0.20612 0.35286 0.40292 1.13235 0.85944 0.94471 0.92498 1.06882 1.15293 1.21372 0.29059 0.41569 0.44700 1.13240 0.85926 0.95580 0.90185 1.08380 1.11605 1.21808 0.25037 0.28654 0.45007 1.17434 0.81382 0.71928 0.56341 0.85412 0.86140 0.87018 -0.02804 -0.02493 -0.05646 1.17431 0.81405 0.72204 0.63715 0.84805 0.90253 0.90705 0.04162 0.19364 0.21995 1.17430 0.81385 0.74104 0.39157 0.90066 0.88134 0.83248 -0.06846 -0.11458 0.17264 1.17443 0.81400 0.73593 0.60260 0.87572 0.77713 0.89408 0.10608 0.03736 0.17110 1.17441 0.81395 0.70376 0.84077 0.87184 0.84905 0.85477 0.14233 0.13784 0.28707 1.17436 0.81371 0.74145 0.51091 0.89581 0.89696 0.78556 0.00376 -0.10082 0.21355 1.17433 0.81372 0.74155 0.44649 0.89615 0.89317 0.80233 -0.05541 -0.13680 0.20902 1.17423 0.81423 0.72106 0.73109 0.93104 0.93364 0.84779 0.22958 0.25119 0.13590 1.17425 0.81418 0.71847 0.68691 0.87860 0.88494 0.90831 0.13928 0.15895 0.19654 1.17442 0.81403 0.74580 0.63534 0.90613 0.77662 0.90419 0.17024 0.07766 0.17093 1.17426 0.81389 0.74194 0.46919 0.91085 0.90016 0.82985 -0.10116 -0.12022 0.24343 1.17423 0.81421 0.72129 0.66124 0.87256 0.89547 0.92013 0.10519 0.14931 0.19758 1.17440 0.81402 0.75728 0.54981 0.75149 0.95974 0.84499 0.09143 0.17152 0.23107 1.17436 0.81388 0.75928 0.36909 0.73399 0.95569 0.85127 0.01822 -0.00814 0.20884 1.17430 0.81404 0.74330 0.55807 0.87803 0.95155 0.81512 0.04475 0.24681 0.26377 1.17447 0.81400 0.76941 0.33852 0.94260 0.70907 0.85907 -0.07360 -0.05215 0.21079 1.17416 0.81435 0.72330 0.71812 0.87397 0.93635 0.93424 0.16964 0.23004 0.22268 0.51152 0.22623 0.51223 0.27232 0.51511 0.25653 0.51107 0.18613 0.51304 0.27759 0.51164 0.25423 0.50853 0.23777 0.51559 0.27121 0.50951 0.25924 0.51206 0.26201 0.51519 0.27286 0.50966 0.25729 0.50907 0.25999 0.51701 0.23905 0.48847 0.16460 0.49191 0.40233 0.50928 0.20448 0.50764 0.25356 0.50670 0.25477 0.50645 0.25426</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">S O O O C C 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.035726 -0.215415 -0.450227 -0.254219 0.252895 -0.460380 0.275156 -0.188433 -0.675794 0.064760 0.215459 -0.769763 -0.560433 -0.375365 0.137814 -0.511207 -0.345745 0.123511 -0.489737 0.307819 -0.796848 0.262254 0.215449 0.228361 0.302800 0.209366 0.234129 0.253693 0.213197 0.231251 0.225933 0.211952 0.233045 0.230944 0.243940 0.346927 0.105765 0.286241 0.238805 0.238531 0.239296</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">7.47354193e-01 -2.36247950e-01 9.81709100e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.8996 -0.6005 0.2495</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0078</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-115.0369 -136.4363 -131.4856</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.7981 2.8578 -0.2515</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.6160 -8.7834 -3.8327 3.7981 2.8578 -0.2515</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">67.6201 -106.1721 -9.2959 -12.1348 42.9213 -2.3529 -0.5766 -24.5684 -12.2350 19.1610</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5834.5590 -2244.4870 -600.1688 175.5145 120.2805 133.4536 -151.3021 61.6532 -66.1949 -1555.1700 -1290.7727 -465.3213 19.5372 27.7468 22.2033</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">-1282.2627643</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.183E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.199E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.3797202,-6.5302171,-2.8495031,2.8238014,2.1246975,-0.1869524</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H20O3S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.7473542 -0.2362479 0.0981709</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.79335356"
                        y3="2.96370748"
                        z3="1.38941112">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000005966 -0.000008087 0.000019347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000025807 -0.000019195 0.000029839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000061687 -0.000027118 -0.000035678</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000007460 -0.000024411 -0.000041815</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000024479 -0.000035059 -0.000009516</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000014447 0.000030460 0.000030676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000026627 -0.000037065 0.000005651</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000032949 -0.000008117 0.000008335</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000059596 -0.000005756 -0.000016214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000005428 0.000052250 0.000000377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000003146 -0.000036090 0.000009921</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000020459 -0.000007335 0.000043324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000002266 -0.000010496 -0.000018157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000028396 0.000073670 -0.000036359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000029924 -0.000011127 0.000008710</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000024957 -0.000004812 -0.000005368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000019344 0.000051623 -0.000000068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000072382 0.000041087 0.000013922</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000015685 -0.000012092 0.000004812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000721 -0.000009627 0.000024276</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000006900 0.000004534 -0.000012747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000006658 0.000002794 -0.000015150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000016038 -0.000000622 -0.000010926</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000007304 -0.000010207 0.000007306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000010973 -0.000007691 -0.000001852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000201 -0.000001602 -0.000007450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000006748 -0.000005139 -0.000006188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001327 0.000018655 0.000008517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000006184 0.000008432 0.000024143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000004720 -0.000008742 -0.000008768</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000002778 0.000005754 -0.000009579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000009001 0.000008082 0.000009414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000011218 -0.000007105 0.000005154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000011170 -0.000007906 -0.000006287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000045943 0.000029690 0.000011607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000004992 0.000020604 -0.000034540</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000018250 -0.000002966 -0.000011393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000005866 -0.000011735 -0.000010299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000006482 -0.000017549 0.000010901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000000262 0.000005770 0.000007766</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.8069014"
                        y3="-1.88582741"
                        z3="0.41876067"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.36233498"
                        y3="1.67704265"
                        z3="-0.69809909"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.03167063"
                        y3="-1.00967047"
                        z3="-0.33112274"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.22092891"
                        y3="0.53235714"
                        z3="-0.36134554"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.5048473"
                        y3="1.70902167"
                        z3="0.35602188"/>
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                        id="a7"
                        x3="1.60750945"
                        y3="-0.77074194"
                        z3="0.18433294"/>
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                        id="a8"
                        x3="3.72280622"
                        y3="0.56585704"
                        z3="0.02331279"/>
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                        id="a9"
                        x3="-0.01866557"
                        y3="1.70587684"
                        z3="0.13175188"/>
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                        id="a10"
                        x3="0.14302409"
                        y3="-0.82089986"
                        z3="0.30261161"/>
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                        id="a11"
                        x3="-0.64370353"
                        y3="0.32711547"
                        z3="0.20986339"/>
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                        id="a12"
                        x3="2.03683047"
                        y3="0.63651099"
                        z3="-1.90218817"/>
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                        x3="-0.54418092"
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                        z3="0.53025326"/>
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                        x3="4.41748572"
                        y3="-0.76240906"
                        z3="-0.32770976"/>
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                        id="a15"
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                        z3="0.08757313"/>
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                        id="a16"
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                        y3="-2.36703085"
                        z3="-0.24120982"/>
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                        id="a17"
                        x3="2.41034888"
                        y3="-1.82803678"
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                        id="a21"
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                        y3="1.62116631"
                        z3="1.44260335"/>
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                        z3="-0.82606184"/>
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                        z3="-2.42741021"/>
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                        x3="0.96806199"
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                        z3="-2.16954089"/>
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                        z3="-2.27053858"/>
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                        x3="0.13116973"
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                        z3="0.25346099"/>
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                        id="a30"
                        x3="-0.75497637"
                        y3="-2.28112102"
                        z3="1.61599975"/>
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                        id="a31"
                        x3="4.34190281"
                        y3="-0.96536208"
                        z3="-1.41247459"/>
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                        id="a32"
                        x3="5.47916626"
                        y3="-0.7690706"
                        z3="-0.0281727"/>
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                        id="a33"
                        x3="-2.43483119"
                        y3="-3.22932385"
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                        id="a34"
                        x3="-1.68587786"
                        y3="-2.59298763"
                        z3="-1.31161403"/>
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                        id="a35"
                        x3="2.05041929"
                        y3="-2.75392408"
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                        id="a36"
                        x3="5.23882541"
                        y3="1.87749771"
                        z3="-0.28368476"/>
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                        id="a37"
                        x3="-0.58459517"
                        y3="2.17193639"
                        z3="2.50726989"/>
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                        id="a38"
                        x3="-3.16466862"
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                        z3="0.15127287"/>
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                        id="a39"
                        x3="-5.94229529"
                        y3="1.8110829"
                        z3="-0.32142489"/>
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                        id="a40"
                        x3="-6.19237625"
                        y3="0.40421248"
                        z3="-1.39750776"/>
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                        id="a41"
                        x3="-6.43514217"
                        y3="0.23365638"
                        z3="0.36123559"/>
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               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.2450999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H20O3S/c1-9-5-11-13(20-9)4-3-10-12-7-19-8-15(18)17(12,2)6-14(21)16(10)11/h5,7,14-15,18,21H,3-4,6,8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,12,13,16,19,6,17,14,20,10,15,7,18,9,8,11,5,3,2,4,1/CRV:5.3,7.3,9.3,10.3,11.3,12.3,13.3,16.3/rA:41SOOOCCC3CCC3C3CCCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s5;s1s6;s7;s9s10;s5;s10;s2s8;s11;s13;s2s7;s4s15s16;s15;s4s19;s20;s6;s6;s8;s9;s12;s12;s12;s13;s13;s14;s14;s16;s16;s17;s3;s1;s19;s21;s21;s21;/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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000133126</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Jul-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">117</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H20O3S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
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                        x3="-0.79335"
                        y3="2.96371"
                        z3="1.38941"/>
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                        id="a2"
                        x3="3.8069"
                        y3="-1.88583"
                        z3="0.41876"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.36233"
                        y3="1.67704"
                        z3="-0.6981"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.03167"
                        y3="-1.00967"
                        z3="-0.33112"/>
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                        id="a5"
                        x3="2.22093"
                        y3="0.53236"
                        z3="-0.36135"/>
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                        x3="1.50485"
                        y3="1.70902"
                        z3="0.35602"/>
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                        id="a7"
                        x3="1.60751"
                        y3="-0.77074"
                        z3="0.18433"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.72281"
                        y3="0.56586"
                        z3="0.02331"/>
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                        id="a9"
                        x3="-0.01867"
                        y3="1.70588"
                        z3="0.13175"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.14302"
                        y3="-0.8209"
                        z3="0.30261"/>
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                        id="a11"
                        x3="-0.6437"
                        y3="0.32712"
                        z3="0.20986"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.03683"
                        y3="0.63651"
                        z3="-1.90219"/>
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                        id="a13"
                        x3="-0.54418"
                        y3="-2.17985"
                        z3="0.53025"/>
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                        id="a14"
                        x3="4.41749"
                        y3="-0.76241"
                        z3="-0.32771"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.1023"
                        y3="0.16547"
                        z3="0.08757"/>
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                        id="a16"
                        x3="-1.88139"
                        y3="-2.36703"
                        z3="-0.24121"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.41035"
                        y3="-1.82804"
                        z3="0.53991"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.65002"
                        y3="-1.09519"
                        z3="-0.11621"/>
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                        id="a19"
                        x3="-3.2153"
                        y3="1.10449"
                        z3="0.0091"/>
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                        id="a20"
                        x3="-4.36458"
                        y3="0.3766"
                        z3="-0.24349"/>
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                        id="a21"
                        x3="-5.80837"
                        y3="0.7203"
                        z3="-0.40945"/>
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                        id="a22"
                        x3="1.92875"
                        y3="2.67192"
                        z3="0.02121"/>
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                        id="a23"
                        x3="1.70298"
                        y3="1.62117"
                        z3="1.4426"/>
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                        id="a24"
                        x3="3.79852"
                        y3="0.71772"
                        z3="1.12295"/>
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                        id="a25"
                        x3="-0.28355"
                        y3="2.19416"
                        z3="-0.82606"/>
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                        x3="2.55344"
                        y3="-0.18607"
                        z3="-2.42741"/>
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                        id="a27"
                        x3="0.96806"
                        y3="0.57353"
                        z3="-2.16954"/>
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                        x3="2.44619"
                        y3="1.59214"
                        z3="-2.27054"/>
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                        x3="0.13117"
                        y3="-3.00698"
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                        y3="-2.28112"
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                        id="a31"
                        x3="4.3419"
                        y3="-0.96536"
                        z3="-1.41248"/>
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                        id="a32"
                        x3="5.47917"
                        y3="-0.76907"
                        z3="-0.02817"/>
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                        id="a33"
                        x3="-2.43483"
                        y3="-3.22932"
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                        id="a34"
                        x3="-1.68588"
                        y3="-2.59299"
                        z3="-1.31161"/>
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                        id="a35"
                        x3="2.05042"
                        y3="-2.75392"
                        z3="0.99293"/>
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                        id="a36"
                        x3="5.23883"
                        y3="1.8775"
                        z3="-0.28369"/>
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                        id="a37"
                        x3="-0.5846"
                        y3="2.17194"
                        z3="2.50727"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.16467"
                        y3="2.1805"
                        z3="0.15127"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.9423"
                        y3="1.81108"
                        z3="-0.32143"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.19238"
                        y3="0.40421"
                        z3="-1.39751"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.43514"
                        y3="0.23366"
                        z3="0.36124"/>
               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
               </bondArray>
               <formula concise="C 17 H 20 O 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.2450999999998</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/C17H20O3S/c1-9-5-11-13(20-9)4-3-10-12-7-19-8-15(18)17(12,2)6-14(21)16(10)11/h5,7,14-15,18,21H,3-4,6,8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,12,13,16,19,6,17,14,20,10,15,7,18,9,8,11,5,3,2,4,1/CRV:5.3,7.3,9.3,10.3,11.3,12.3,13.3,16.3/rA:41SOOOCCC3CCC3C3CCCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s5;s1s6;s7;s9s10;s5;s10;s2s8;s11;s13;s2s7;s4s15s16;s15;s4s19;s20;s6;s6;s8;s9;s12;s12;s12;s13;s13;s14;s14;s16;s16;s17;s3;s1;s19;s21;s21;s21;/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-9549.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=000133126-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000133126</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">32 16 16 16 12 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">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">0.000369 0.000098 0.038769 0.013107</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.397659e-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">1857.5976435441</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">258</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">596</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">258</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">81</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">81</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.793354"
                                 y3="2.963707"
                                 z3="1.389411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.806901"
                                 y3="-1.885827"
                                 z3="0.418761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.362335"
                                 y3="1.677043"
                                 z3="-0.698099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.031671"
                                 y3="-1.00967"
                                 z3="-0.331123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.220929"
                                 y3="0.532357"
                                 z3="-0.361346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.504847"
                                 y3="1.709022"
                                 z3="0.356022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.607509"
                                 y3="-0.770742"
                                 z3="0.184333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.722806"
                                 y3="0.565857"
                                 z3="0.023313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.018666"
                                 y3="1.705877"
                                 z3="0.131752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.143024"
                                 y3="-0.8209"
                                 z3="0.302612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.643704"
                                 y3="0.327115"
                                 z3="0.209863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.03683"
                                 y3="0.636511"
                                 z3="-1.902188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.544181"
                                 y3="-2.179853"
                                 z3="0.530253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.417486"
                                 y3="-0.762409"
                                 z3="-0.32771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.102303"
                                 y3="0.165474"
                                 z3="0.087573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.881388"
                                 y3="-2.367031"
                                 z3="-0.24121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.410349"
                                 y3="-1.828037"
                                 z3="0.539911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.650022"
                                 y3="-1.095185"
                                 z3="-0.116211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.215297"
                                 y3="1.104494"
                                 z3="0.009104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.364583"
                                 y3="0.376601"
                                 z3="-0.24349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.808365"
                                 y3="0.7203"
                                 z3="-0.409453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.928754"
                                 y3="2.671924"
                                 z3="0.021214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.702979"
                                 y3="1.621166"
                                 z3="1.442603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.798521"
                                 y3="0.717721"
                                 z3="1.122946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.283552"
                                 y3="2.19416"
                                 z3="-0.826062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.553445"
                                 y3="-0.186071"
                                 z3="-2.42741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.968062"
                                 y3="0.573533"
                                 z3="-2.169541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.446185"
                                 y3="1.59214"
                                 z3="-2.270539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.13117"
                                 y3="-3.006976"
                                 z3="0.253461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.754976"
                                 y3="-2.281121"
                                 z3="1.6160">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.341903"
                                 y3="-0.965362"
                                 z3="-1.412475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.479166"
                                 y3="-0.769071"
                                 z3="-0.028173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.434831"
                                 y3="-3.229324"
                                 z3="0.173323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.685878"
                                 y3="-2.592988"
                                 z3="-1.311614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.050419"
                                 y3="-2.753924"
                                 z3="0.992927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.238825"
                                 y3="1.877498"
                                 z3="-0.283685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.584595"
                                 y3="2.171936"
                                 z3="2.50727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.164669"
                                 y3="2.180502"
                                 z3="0.151273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.942295"
                                 y3="1.811083"
                                 z3="-0.321425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.192376"
                                 y3="0.404212"
                                 z3="-1.397508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.435142"
                                 y3="0.233656"
                                 z3="0.361236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 20 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.2450999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H20O3S/c1-9-5-11-13(20-9)4-3-10-12-7-19-8-15(18)17(12,2)6-14(21)16(10)11/h5,7,14-15,18,21H,3-4,6,8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,12,13,16,19,6,17,14,20,10,15,7,18,9,8,11,5,3,2,4,1/CRV:5.3,7.3,9.3,10.3,11.3,12.3,13.3,16.3/rA:41SOOOCCC3CCC3C3CCCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s5;s1s6;s7;s9s10;s5;s10;s2s8;s11;s13;s2s7;s4s15s16;s15;s4s19;s20;s6;s6;s8;s9;s12;s12;s12;s13;s13;s14;s14;s16;s16;s17;s3;s1;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 6.754442 0.000000 5.709145 3.774907 0.000000 5.406908 7.922953 8.821136 0.000000 4.250002 2.995244 2.451393 6.440013 0.000000 2.814934 4.269230 3.045888 6.206165 1.553039 0.000000 4.600268 2.477034 3.789380 5.667727 1.540168 2.487820 0.000000 5.292600 2.484795 1.471111 7.920847 1.550716 2.517313 2.507370 0.000000 1.940099 5.255252 4.458997 4.867510 2.576059 1.539935 2.963250 3.912802 0.000000 4.047368 3.817271 5.004371 4.226740 2.567067 2.873660 1.470110 3.849148 2.537703 0.000000 2.892291 4.974800 5.263756 3.682116 2.928229 2.558769 2.504776 4.377009 1.515836 1.394805 0.000000 4.925485 3.857738 2.817891 6.481116 1.555292 2.555934 2.553086 2.560285 3.083102 3.251414 3.426623 0.000000 5.220771 4.362430 6.360691 3.778079 3.974527 4.399116 2.595193 5.099322 3.941303 1.539748 2.529317 4.528829 0.000000 6.632141 1.480575 2.468027 8.452775 2.549983 3.880583 2.856261 1.539509 5.097351 4.321082 5.204968 3.178597 5.231003 0.000000 3.352348 6.263882 6.685332 2.297549 4.361934 3.932701 3.827345 5.839206 2.591590 2.461843 1.472615 4.616649 2.850310 6.598566 0.000000 5.679746 5.746630 7.453010 2.544451 5.024927 5.332681 3.860263 6.330782 4.494153 2.604709 2.998958 5.208891 1.555093 6.500624 2.563295 0.000000 5.826335 1.402988 4.198631 6.551950 2.533694 3.655754 1.374358 2.778515 4.307581 2.492268 3.752446 3.489608 2.975419 2.432474 4.954061 4.395415 0.000000 4.710490 6.527110 7.562869 1.400876 5.141512 5.034830 4.280439 6.587220 3.851165 2.837561 2.480841 5.306135 2.455399 7.078499 1.389527 1.491313 5.155087 0.000000 3.350780 7.643370 7.632068 2.291705 5.478789 4.771327 5.177516 6.958995 3.255020 3.882217 2.694014 5.608644 4.265371 7.864995 1.458311 3.727393 6.366269 2.274605 0.000000 4.702463 8.504723 8.834983 1.428376 6.588408 6.048551 6.096336 8.094002 4.560129 4.695823 3.748722 6.617924 4.661503 8.856025 2.296103 3.700511 7.167555 2.263200 1.383651 0.000000 5.780927 9.996558 10.219678 2.481043 8.031637 7.419339 7.587554 9.542241 5.897871 6.188810 5.216500 7.986386 6.083220 10.333109 3.780180 4.998106 8.656938 3.654738 2.654580 1.493378 0.000000 3.060551 4.945561 2.725714 7.014623 2.193049 1.104071 3.461467 2.766613 2.176674 3.932917 3.485865 2.802510 5.469394 4.255605 4.747222 6.322746 4.555286 5.930867 5.377569 6.704078 7.991078 0.000000 2.834947 4.215891 3.414367 6.553901 2.169795 1.107986 2.704363 2.684728 2.165541 3.113957 2.949769 3.502660 4.508864 4.022933 4.293637 5.620376 3.634863 5.362563 5.148913 6.419280 7.788579 1.781969 0.000000 5.118669 2.697111 2.134102 8.149239 2.174001 2.613769 2.810169 1.112649 4.065690 4.050057 4.551885 3.501655 5.254168 2.162939 6.016369 6.605905 2.957674 6.812184 7.112235 8.283706 9.728336 2.920403 2.304276 0.000000 2.400088 5.909965 4.676329 4.955592 3.041377 2.197966 3.658914 4.407234 1.107245 3.247531 2.165342 2.994744 4.586884 5.575788 2.873700 4.868223 5.030015 4.113862 3.237283 4.505300 5.733183 2.416699 3.069441 4.758343 0.000000 5.974135 3.544152 3.119903 6.959633 2.212538 3.526816 2.838633 2.817595 4.092008 3.696777 4.176162 1.104260 4.724217 2.866279 5.303274 5.404054 3.394337 5.765778 6.393789 7.276346 8.649481 3.814988 4.355043 3.869377 4.034646 0.000000 4.634831 4.561443 3.860565 5.557305 2.200214 2.820628 2.785084 3.520977 2.748051 2.955786 2.884454 1.103498 4.142089 4.132264 3.832521 4.526007 3.897289 4.482334 4.746462 5.673232 7.002815 3.182072 3.832130 4.344279 2.449062 1.776776 0.000000 5.076519 4.602188 2.480203 7.245231 2.195199 2.792598 3.508986 2.818648 3.443752 4.212887 4.159338 1.102942 5.569080 3.633801 5.318347 6.206537 4.426909 6.150949 6.122659 7.209232 8.506547 2.585691 3.786901 3.756216 3.146491 1.788337 1.797946 0.000000 6.147697 3.846466 6.383436 4.654054 4.155955 4.913059 2.680503 5.071287 4.716805 2.186661 3.423228 4.642560 1.103107 4.873227 3.883344 2.169013 2.581977 3.395089 5.306858 5.648659 7.043445 5.961137 5.030342 5.298947 5.328150 4.583884 4.403564 5.734260 0.000000 5.249861 4.732902 6.870880 4.018035 4.547699 4.755585 3.148373 5.540078 4.317557 2.159546 2.965215 5.355782 1.110647 5.730520 3.183898 2.173802 3.373801 2.828109 4.483044 4.852881 6.216730 5.854776 4.615133 5.474531 5.119966 5.628859 5.044624 6.352540 1.780065 0.000000 7.046915 2.118232 2.737344 8.443224 2.801172 4.281215 3.172473 2.188470 5.341790 4.537949 5.399885 2.849417 5.396573 1.106173 6.712431 6.485822 2.878701 7.112255 7.963445 8.886523 10.338058 4.594410 4.669638 3.091341 5.632166 2.199084 3.784726 3.297095 4.967273 6.072978 0.000000 7.435569 2.059943 2.771207 9.518702 3.524319 4.699336 3.877485 2.206691 6.031343 5.346636 6.224775 4.163805 6.211510 1.103146 7.639728 7.535026 3.295719 8.136203 8.894117 9.912533 11.391749 4.944523 4.704891 2.521942 6.528881 3.828325 5.170890 4.450000 5.804188 6.622245 1.802273 0.000000 6.521269 6.389401 8.428124 2.780509 6.009344 6.319945 4.731306 7.234804 5.495070 3.530235 3.982176 6.264837 2.191654 7.300065 3.412123 1.105299 5.057051 2.164414 4.406594 4.111006 5.226843 7.340895 6.500754 7.438792 5.919540 6.395944 5.615195 7.283083 2.576863 2.408800 7.318771 8.290042 0.000000 6.242515 5.802146 7.429027 2.995163 5.092537 5.609726 4.050288 6.404233 4.831474 3.015113 3.453697 4.963567 2.206043 6.447491 3.120937 1.111326 4.559865 2.145222 4.213644 4.139421 5.365321 6.523902 6.068703 6.853212 5.011892 5.001011 4.219750 5.958924 2.433621 3.087841 6.244476 7.504116 1.780700 0.000000 6.398089 2.041688 5.276172 6.464314 3.558479 4.541055 2.187008 3.841611 4.991248 2.802012 4.167048 4.458355 2.697327 3.363513 5.156321 4.139068 1.091806 5.106442 6.601747 7.244388 8.706170 5.513516 4.411840 3.889098 5.765386 4.306461 4.716426 5.449322 2.072284 2.912388 3.773037 4.091283 4.584236 4.392804 0.000000 6.353447 4.087353 0.990028 9.709793 3.305016 3.792124 4.518702 2.028044 5.276671 5.795885 6.103395 3.796363 7.111101 2.765076 7.547252 8.289467 4.733875 8.432010 8.494436 9.720070 11.108345 3.417696 3.943093 2.323396 5.557976 4.008134 4.847287 3.439165 7.087648 7.538472 3.187552 2.669715 9.228948 8.306226 5.765912 0.000000 1.385673 6.333447 5.915355 5.482830 4.334529 3.034456 4.342892 5.225250 2.486076 3.787745 2.947022 5.354691 4.779989 6.455099 3.490596 5.462420 5.370286 4.671480 3.781648 5.007816 6.156484 3.570348 2.582607 4.821079 3.346972 6.305439 5.180560 5.687640 5.693251 4.544569 7.034019 7.200499 6.168005 6.204934 5.787973 6.464390 0.000000 2.787388 8.075232 7.591488 3.340897 5.655424 4.697722 5.611115 7.075363 3.181664 4.469021 3.129495 5.801397 5.101302 8.147345 2.278819 4.741404 6.877518 3.326640 1.086540 2.202201 3.071764 5.118727 5.066990 7.181218 3.042401 6.704260 5.004797 6.139465 6.146782 5.278080 8.287967 9.134991 5.458880 5.207021 7.228699 8.420197 3.493934 0.000000 5.546809 10.452839 10.312383 3.406938 8.262866 7.478588 7.995070 9.751082 5.941870 6.659419 5.528064 8.218568 6.767020 10.674641 4.197719 5.827009 9.151599 4.396313 2.836377 2.133773 1.102494 7.925393 7.848444 9.907832 5.694100 8.977828 7.259483 8.614730 7.773748 6.885349 10.708117 11.712940 6.160583 6.204305 9.297865 11.181381 6.069323 2.841676 0.000000 6.592979 10.417709 10.654163 2.793722 8.477839 8.001540 8.044933 10.017769 6.492123 6.672975 5.777313 8.247939 6.503519 10.727285 4.357885 5.253706 9.096340 4.054403 3.366296 2.161793 1.106178 8.550324 8.478434 10.308686 6.200376 8.826014 7.203928 8.763452 7.372187 6.771821 10.622946 11.810020 5.457952 5.412865 9.145035 11.579444 7.058282 3.836788 1.788793 0.000000 6.351385 10.459205 10.944911 2.793187 8.691312 8.075900 8.107055 10.168995 6.587204 6.662416 5.794170 8.778365 6.368439 10.919997 4.342008 5.278559 9.084339 4.039914 3.354066 2.161791 1.106180 8.718688 8.326077 10.273382 6.564702 9.420585 7.831205 9.362141 7.323235 6.337414 10.987647 11.962769 5.294339 5.774414 9.018282 11.806763 6.526200 3.811861 1.788072 1.783593 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H20O3S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.917494"
                                 y3="2.895625"
                                 z3="-1.030369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.820073"
                                 y3="-1.904782"
                                 z3="-0.664254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.309396"
                                 y3="1.53239"
                                 z3="0.817751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.021149"
                                 y3="-1.323749"
                                 z3="0.310854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.190672"
                                 y3="0.373168"
                                 z3="0.397577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.431388"
                                 y3="1.599971"
                                 z3="-0.177204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.598884"
                                 y3="-0.880326"
                                 z3="-0.273731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.683226"
                                 y3="0.487672"
                                 z3="-0.00726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.086766"
                                 y3="1.532149"
                                 z3="0.071814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.134011"
                                 y3="-0.956797"
                                 z3="-0.371298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.678896"
                                 y3="0.153317"
                                 z3="-0.14258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.035049"
                                 y3="0.307581"
                                 z3="1.943673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.523751"
                                 y3="-2.301671"
                                 z3="-0.731143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.417514"
                                 y3="-0.851352"
                                 z3="0.18748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.13029"
                                 y3="-0.059437"
                                 z3="-0.013031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.840138"
                                 y3="-2.605727"
                                 z3="0.038914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.420365"
                                 y3="-1.871833"
                                 z3="-0.754297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.642403"
                                 y3="-1.348846"
                                 z3="0.064108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.264406"
                                 y3="0.835732"
                                 z3="0.184776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.389997"
                                 y3="0.054553"
                                 z3="0.37789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.838225"
                                 y3="0.339823"
                                 z3="0.604687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.83795"
                                 y3="2.532721"
                                 z3="0.251348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.609761"
                                 y3="1.633731"
                                 z3="-1.270216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.733043"
                                 y3="0.757813"
                                 z3="-1.085467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.344367"
                                 y3="1.908325"
                                 z3="1.080836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.582335"
                                 y3="-0.55215"
                                 z3="2.368798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.973757"
                                 y3="0.187875"
                                 z3="2.221234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.427921"
                                 y3="1.229139"
                                 z3="2.405044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.177311"
                                 y3="-3.135194"
                                 z3="-0.556221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.753747"
                                 y3="-2.292282"
                                 z3="-1.817674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.368795"
                                 y3="-1.170685"
                                 z3="1.245436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.4728"
                                 y3="-0.797625"
                                 z3="-0.129406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.380265"
                                 y3="-3.433452"
                                 z3="-0.455879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.61762"
                                 y3="-2.939135"
                                 z3="1.075432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.074455"
                                 y3="-2.753484"
                                 z3="-1.297508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.172146"
                                 y3="1.799261"
                                 z3="0.412044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.711688"
                                 y3="2.233348"
                                 z3="-2.230003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.243319"
                                 y3="1.92173"
                                 z3="0.157739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.00088"
                                 y3="1.429795"
                                 z3="0.636253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.194355"
                                 y3="-0.089915"
                                 z3="1.55974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.468113"
                                 y3="-0.078542"
                                 z3="-0.202683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a36" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 20 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.2450999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H20O3S/c1-9-5-11-13(20-9)4-3-10-12-7-19-8-15(18)17(12,2)6-14(21)16(10)11/h5,7,14-15,18,21H,3-4,6,8H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,12,13,16,19,6,17,14,20,10,15,7,18,9,8,11,5,3,2,4,1/CRV:5.3,7.3,9.3,10.3,11.3,12.3,13.3,16.3/rA:41SOOOCCC3CCC3C3CCCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s5;s1s6;s7;s9s10;s5;s10;s2s8;s11;s13;s2s7;s4s15s16;s15;s4s19;s20;s6;s6;s8;s9;s12;s12;s12;s13;s13;s14;s14;s16;s16;s17;s3;s1;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5377056 0.1795667 0.1472212</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= 14535 NPrTT= 72890 LenC2= 12840 LenP2D= 40908.</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= 258 RedAO= T EigKep= 5.41D-04 NBF= 258</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</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= 249 249 249 249 249 MxSgAt= 41 MxSgA2= 41.</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">-1281.92592779339</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1281.96773969855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041811905165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.15581915227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.188079453716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1281.54463115098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.611188001286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.19661966137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.651988510392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.26026973918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063650077803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.26251527881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002245539637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.26267706635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000161787531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.26268631167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009245324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.26268951486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003203187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.26279401104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000104496185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.26279429840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000287355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.26279415162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000146779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.26279450123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000349613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.26279451850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.26279451989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.26279451999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.26279452002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1282.26279452004</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">-1282.26279452</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.276844552096e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.722720104708e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.306015114547e+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=567072874.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      221848 IEndB=      221848 NGot=   939524096 MDV=   381138083</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   381138083 LenY=   381071078</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=  33411 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=    41.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     42 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=11111111111111111111111111111111111111111</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= 939523424 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=566863153.</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= 33411 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 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 8.60D+02 2.33D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 123 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 3.25D+02 3.70D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 1.18D+00 6.30D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 5.89D-04 1.58D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 6.34D-08 3.41D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 1.05D-11 3.11D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 3.31D-15 3.22D-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 585 with 126 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 220.73 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">312.423 27.597 209.254 8.611 3.714 140.519</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">570.661 110.458 433.111 43.630 25.369 258.353</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">PT4431.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Jul  9 04:08:40 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="81">-88.07023 -18.81319 -18.79817 -18.77659 -9.96494 -9.95744 -9.95079 -9.94702 -9.94142 -9.94057 -9.92575 -9.91345 -9.91247 -9.90988 -9.90908 -9.90592 -9.89943 -9.89799 -9.89780 -9.88923 -9.88026 -7.67223 -5.69554 -5.69095 -5.68080 -0.99997 -0.97327 -0.94353 -0.79195 -0.75408 -0.72950 -0.71270 -0.71149 -0.68356 -0.67081 -0.64987 -0.62253 -0.62037 -0.59282 -0.57655 -0.56000 -0.53191 -0.52309 -0.49532 -0.48204 -0.47778 -0.46331 -0.44667 -0.44165 -0.42571 -0.40982 -0.40706 -0.39440 -0.39129 -0.38836 -0.38727 -0.37698 -0.36273 -0.35643 -0.35306 -0.35165 -0.34682 -0.34306 -0.33114 -0.32793 -0.32206 -0.32133 -0.31694 -0.30875 -0.30696 -0.30065 -0.29292 -0.28750 -0.27245 -0.26762 -0.25597 -0.23455 -0.22605 -0.19518 -0.19284 -0.15506</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="177">-0.06353 -0.01390 -0.00297 0.01174 0.01892 0.03137 0.05355 0.07398 0.07576 0.09248 0.09680 0.09830 0.10688 0.11349 0.11699 0.11940 0.12848 0.13377 0.13614 0.14135 0.14572 0.15151 0.15416 0.16162 0.16660 0.16927 0.17348 0.17693 0.17747 0.18141 0.18318 0.18655 0.19122 0.19817 0.20506 0.20568 0.21492 0.22187 0.22840 0.23550 0.23821 0.24498 0.25115 0.25342 0.25854 0.26735 0.28499 0.28812 0.29581 0.30667 0.30855 0.31250 0.32529 0.32828 0.33354 0.34371 0.34663 0.35326 0.36222 0.36352 0.37092 0.38306 0.38948 0.39450 0.39757 0.40379 0.40708 0.41008 0.41696 0.43013 0.43974 0.44622 0.45039 0.46202 0.46649 0.48291 0.48427 0.49164 0.49257 0.49712 0.50758 0.51900 0.54470 0.55402 0.56129 0.56705 0.57507 0.58557 0.59720 0.60691 0.60957 0.61933 0.63272 0.63928 0.66447 0.67629 0.68898 0.70723 0.72948 0.73841 0.75782 0.76612 0.78475 0.79951 0.82194 0.83842 0.84710 0.85694 0.86590 0.87324 0.88609 0.90247 0.92436 0.92491 0.94312 0.95115 0.96191 0.97395 0.99549 1.01009 1.02073 1.03308 1.04404 1.06750 1.07118 1.07670 1.09186 1.09977 1.11974 1.12465 1.12685 1.16092 1.16731 1.17309 1.19765 1.20322 1.23175 1.23775 1.25802 1.27256 1.29124 1.29785 1.32364 1.33821 1.34600 1.38032 1.39034 1.44291 1.51100 1.73970 1.75693 1.79054 5.17101 5.18132 5.19750 7.44361 22.35505 22.45859 22.50486 22.53839 22.58213 22.60461 22.61378 22.62859 22.63860 22.65074 22.66822 22.68888 22.70980 22.73047 22.74575 22.78176 22.83049 41.51998 41.53124 41.54650 191.68017</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="41">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="41">S O O O C C 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="41">-0.035695 -0.215388 -0.450243 -0.254197 0.253090 -0.460002 0.274725 -0.188464 -0.675901 0.064659 0.215534 -0.769849 -0.560605 -0.375392 0.138031 -0.511176 -0.345697 0.123588 -0.489802 0.307758 -0.796843 0.262178 0.215380 0.228372 0.302825 0.209363 0.234152 0.253680 0.213255 0.231284 0.225931 0.211970 0.233011 0.230904 0.243935 0.346923 0.105762 0.286302 0.238811 0.238533 0.239298</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">S O O O C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">0.070066 -0.215388 -0.103320 -0.254197 0.253090 0.017556 0.274725 0.039908 -0.373076 0.064659 0.215534 -0.072654 -0.116066 0.062509 0.138031 -0.047261 -0.101762 0.123588 -0.203500 0.307758 -0.080200</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">-7.50811898e-01 -2.04096392e-01 -1.36031476e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.12423264e+02 2.75970827e+01 2.09253849e+02 8.61117247e+00 3.71391088e+00 1.40519198e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.1099 -2.5708 -0.0014 -0.0013 0.0005 10.3966 34.6593 53.1199 77.4060</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="117">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="117">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="117">34.6129 53.0612 77.3789 106.3374 115.5149 123.2202 134.6355 165.7102 173.9218 186.3556 204.5384 218.6451 223.2679 234.3789 253.2963 259.6669 266.7784 282.2903 290.6734 320.5107 323.7091 349.8173 383.9316 395.6091 441.9472 466.1163 475.2776 496.5983 511.7047 527.0227 569.0134 591.4897 604.6164 630.0511 651.7029 676.1148 706.3768 710.1114 743.8586 761.0106 816.5920 832.0764 837.7393 850.9651 870.7325 895.0408 904.1962 928.3474 947.6726 956.6567 977.0704 996.7995 1001.9435 1013.0387 1022.3273 1040.5666 1047.4560 1062.3808 1092.2087 1112.2684 1116.5451 1149.9377 1157.4785 1168.7986 1176.9555 1185.3145 1199.1885 1207.2983 1212.2769 1223.8615 1238.5525 1254.8339 1271.8021 1301.8271 1311.2211 1312.0445 1328.0885 1335.6143 1346.0422 1354.4309 1376.6519 1384.0347 1395.4846 1402.8711 1418.5534 1452.2821 1455.1913 1456.2812 1462.1638 1466.0344 1473.1996 1477.1464 1490.3139 1554.2894 1576.2706 1598.1556 1613.6181 2437.8145 2945.7771 2952.3764 2961.1261 2977.9624 2986.7017 2994.8250 3002.3516 3008.1190 3042.2687 3052.3072 3062.0013 3068.4089 3082.5140 3086.5769 3099.4751 3101.7059 3185.3969 3240.2845 3570.0862</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="117">5.1897 4.9461 4.3161 2.6443 2.0233 1.6299 3.5682 3.6389 3.2660 2.5804 2.2876 1.2352 1.4305 3.0028 4.5357 1.3243 2.5766 4.7374 2.8506 2.9645 2.9706 3.4360 4.9651 3.7688 4.3750 4.9302 3.7129 4.9011 4.0835 3.9845 3.1781 4.4009 4.4186 3.5975 4.2460 4.6973 3.5865 3.8245 3.2141 3.3131 2.1929 1.4537 1.6048 1.3462 2.5249 4.7343 3.8078 2.1767 2.6932 2.2888 2.1676 1.8436 3.1577 1.6076 2.1462 2.4960 1.4489 3.2631 2.9667 2.5773 4.0114 1.4827 1.5732 2.1779 1.5073 2.4516 1.6503 1.4415 1.4604 2.0162 1.7612 1.7406 1.7214 1.4201 1.3813 1.4089 1.8268 1.5331 2.0598 1.3201 1.3700 1.9456 1.3834 1.2727 4.7987 1.0953 1.0853 1.0439 1.1157 1.0796 1.1080 1.0676 1.0629 7.8074 7.7739 6.8325 7.4982 1.0382 1.0695 1.0837 1.0660 1.0377 1.0655 1.0363 1.0812 1.0602 1.0917 1.0983 1.0927 1.0994 1.1025 1.1011 1.0972 1.1005 1.0922 1.0980 1.0665</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="117">0.0037 0.0082 0.0152 0.0176 0.0159 0.0146 0.0381 0.0589 0.0582 0.0528 0.0564 0.0348 0.0420 0.0972 0.1715 0.0526 0.1080 0.2224 0.1419 0.1794 0.1834 0.2477 0.4312 0.3475 0.5035 0.6311 0.4941 0.7121 0.6300 0.6520 0.6063 0.9072 0.9517 0.8414 1.0625 1.2651 1.0544 1.1363 1.0478 1.1305 0.8615 0.5930 0.6636 0.5744 1.1279 2.2346 1.8342 1.1053 1.4250 1.2341 1.2192 1.0793 1.8677 0.9721 1.3216 1.5923 0.9366 2.1699 2.0851 1.8786 2.9464 1.1552 1.2419 1.7529 1.2302 2.0294 1.3982 1.2379 1.2645 1.7793 1.5918 1.6148 1.6405 1.4180 1.3993 1.4290 1.8984 1.6114 2.1989 1.4268 1.5297 2.1959 1.5872 1.4757 5.6893 1.3611 1.3541 1.3044 1.4054 1.3671 1.4168 1.3724 1.3909 11.1127 11.3802 10.2817 11.5029 3.6354 5.4680 5.5655 5.5073 5.4219 5.5997 5.4761 5.7424 5.6521 5.9530 6.0290 6.0363 6.0984 6.1720 6.1808 6.2106 6.2380 6.5294 6.7925 8.0088</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="117">0.7647 0.1567 0.1030 0.1094 0.8450 0.3638 1.3454 3.4967 3.0670 0.4839 8.5621 11.0046 7.5223 3.0367 4.6364 86.1136 17.8285 0.5726 11.7220 4.3235 2.9491 4.8396 3.5050 6.5592 7.6251 4.9010 6.4348 4.1358 6.7780 3.3932 9.0499 2.6725 0.3268 13.0767 29.3115 6.6661 2.5783 10.9557 10.3429 9.1515 4.2020 10.5096 21.0536 18.4259 36.4582 2.2065 36.1840 4.8600 2.7280 18.7326 2.5172 5.9707 88.9915 19.7717 2.4884 5.7605 5.3259 12.5860 87.4043 63.0985 167.7620 7.6868 3.5907 29.5236 19.3626 14.8562 8.2346 6.6519 2.0620 24.9698 22.0079 6.2200 13.6129 50.7550 2.5607 0.6026 2.7714 1.7364 20.7863 3.9261 6.6832 5.6581 14.5063 6.9756 1.6791 4.8060 6.9424 14.1909 3.9451 1.8179 14.8014 15.5187 9.5419 7.2043 15.7592 136.5923 20.9704 16.5974 36.4592 27.6360 31.2140 54.2599 17.7329 10.4876 12.9148 79.4165 24.6822 18.5008 27.4772 14.8849 46.2909 13.0488 12.5258 16.6969 11.3499 5.2820 7.6709</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="41">16 8 8 8 6 6 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</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        x3="3.806901"
                        y3="-1.885827"
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                        x3="4.362335"
                        y3="1.677043"
                        z3="-0.698099"/>
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                        y3="-1.00967"
                        z3="-0.331123"/>
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                        y3="0.532357"
                        z3="-0.361346"/>
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                  <atom elementType="C"
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                        x3="-0.018666"
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                        x3="2.03683"
                        y3="0.636511"
                        z3="-1.902188"/>
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                        z3="-2.42741"/>
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                        z3="-2.169541"/>
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                        y3="1.59214"
                        z3="-2.270539"/>
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                        id="a29"
                        x3="0.13117"
                        y3="-3.006976"
                        z3="0.253461"/>
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                        id="a30"
                        x3="-0.754976"
                        y3="-2.281121"
                        z3="1.6160"/>
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                        id="a31"
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                        z3="-1.412475"/>
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                        id="a32"
                        x3="5.479166"
                        y3="-0.769071"
                        z3="-0.028173"/>
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                        id="a33"
                        x3="-2.434831"
                        y3="-3.229324"
                        z3="0.173323"/>
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                        id="a34"
                        x3="-1.685878"
                        y3="-2.592988"
                        z3="-1.311614"/>
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                        id="a35"
                        x3="2.050419"
                        y3="-2.753924"
                        z3="0.992927"/>
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                        id="a36"
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                        y3="1.877498"
                        z3="-0.283685"/>
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                        id="a37"
                        x3="-0.584595"
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                        z3="2.50727"/>
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                        x3="-3.164669"
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                        x3="-5.942295"
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                        z3="-0.321425"/>
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                        z3="-1.397508"/>
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                        id="a41"
                        x3="-6.435142"
                        y3="0.233656"
                        z3="0.361236"/>
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                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a36" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.2450999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H20O3S/c1-9-5-11-13(20-9)4-3-10-12-7-19-8-15(18)17(12,2)6-14(21)16(10)11/h5,7,14-15,18,21H,3-4,6,8H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,12,13,16,19,6,17,14,20,10,15,7,18,9,8,11,5,3,2,4,1/CRV:5.3,7.3,9.3,10.3,11.3,12.3,13.3,16.3/rA:41SOOOCCC3CCC3C3CCCC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s5;s1s6;s7;s9s10;s5;s10;s2s8;s11;s13;s2s7;s4s15s16;s15;s4s19;s20;s6;s6;s8;s9;s12;s12;s12;s13;s13;s14;s14;s16;s16;s17;s3;s1;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
