<?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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000144732</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-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="1.7659"
                        y3="-2.3126"
                        z3="-0.5737"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.5242"
                        y3="1.8912"
                        z3="-0.7849"/>
                  <atom elementType="C" id="a3" x3="0.2827" y3="1.1449" z3="0.6811"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.3372"
                        y3="-1.0288"
                        z3="0.8007"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.4700"
                        y3="0.4893"
                        z3="-0.0903"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.5012"
                        y3="-0.4505"
                        z3="-0.0595"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.0374"
                        y3="0.1188"
                        z3="1.7798"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.9798"
                        y3="-0.9652"
                        z3="0.0187"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.0009"
                        y3="0.9950"
                        z3="-0.1393"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.6040"
                        y3="1.0075"
                        z3="-1.5239"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.7938"
                        y3="0.7109"
                        z3="0.6569"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.6474"
                        y3="-1.0946"
                        z3="-1.4364"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.8479"
                        y3="-0.5059"
                        z3="0.6709"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.4447"
                        y3="2.1622"
                        z3="1.0404"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.5417"
                        y3="-1.9907"
                        z3="1.2747"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.8062"
                        y3="-0.0913"
                        z3="2.4442"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.8913"
                        y3="0.4057"
                        z3="2.3999"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.7205"
                        y3="2.0969"
                        z3="-1.5338"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.7417"
                        y3="0.7565"
                        z3="-2.1474"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.4806"
                        y3="0.5755"
                        z3="-2.0199"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.9856"
                        y3="1.7801"
                        z3="0.7993"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.6386"
                        y3="0.2957"
                        z3="0.0951"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.8098"
                        y3="0.2321"
                        z3="1.6408"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.4920"
                        y3="-0.6589"
                        z3="-1.9830"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.7696"
                        y3="-0.9456"
                        z3="-2.0701"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.8255"
                        y3="-2.1716"
                        z3="-1.3471"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.1201"
                        y3="-1.5402"
                        z3="0.9071"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.8518"
                        y3="0.0656"
                        z3="1.6036"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.6455"
                        y3="-0.0811"
                        z3="0.0499"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
               </bondArray>
               <formula concise="C 11 H 16 O 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.18209999999993</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/C11H16OS/c1-10(2)7-5-6(8(10)12)11(3,4)9(7)13/h6-7H,5H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,10,11,7,3,4,9,8,6,5,2,1/E:(1,2)(3,4)/CRV:8.3,9.3,12.1,13.1/rA:29S1O1CCCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s1s4s5;s2s3s6;s5;s5;s6;s6;s3;s4;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/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-31720.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=000144732.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000144732</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">32 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">31.9720718 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">8 9 5 7 9 14 6 7 8 15 8 10 11 9 12 13 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.6686 1.2222 1.5603 1.537 1.5307 1.091 1.5586 1.538 1.533 1.0917 1.5387 1.5303 1.5362 1.5317 1.5271 1.533 1.0942 1.0936 1.0957 1.0933 1.0959 1.0956 1.0962 1.0943 1.0963 1.0928 1.0953 1.0953 1.0939 1.0965</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">5 5 5 7 7 9 6 6 6 7 7 8 3 3 3 8 8 10 4 4 4 9 9 12 3 3 3 4 4 16 1 1 4 2 2 3 5 5 5 18 18 19 5 5 5 21 21 22 6 6 6 24 24 25 6 6 6 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">7 9 14 9 14 14 7 8 15 8 15 15 8 10 11 10 11 11 9 12 13 12 13 13 4 16 17 16 17 17 4 5 5 3 6 6 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">103.3777 109.3885 116.2077 98.2271 114.7087 113.1 102.7128 110.1616 115.256 97.257 114.6808 114.7702 96.8768 112.7996 110.7723 114.4786 112.1126 109.3517 97.7571 114.3693 112.3146 112.4782 110.2341 109.2831 94.7992 113.6825 113.1282 113.1764 113.8606 107.9427 123.5266 126.0183 110.4284 124.7729 125.4265 109.7786 110.7614 112.7964 111.1341 107.8772 107.6256 106.3953 110.7855 111.112 112.7556 107.538 107.9133 106.4864 110.8339 112.8562 110.9034 105.9921 107.8281 108.1771 110.8048 112.9854 110.8039 107.9749 107.891 106.1353</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="96">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">7 7 7 9 9 9 14 14 14 5 5 5 9 9 9 14 14 14 5 5 7 7 14 14 7 7 7 8 8 8 15 15 15 6 6 6 8 8 8 15 15 15 6 6 7 7 15 15 3 3 10 10 11 11 3 3 3 8 8 8 11 11 11 3 3 3 8 8 8 10 10 10 4 4 12 12 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">8 10 11 8 10 11 8 10 11 4 16 17 4 16 17 4 16 17 2 6 2 6 2 6 9 12 13 9 12 13 9 12 13 3 16 17 3 16 17 3 16 17 1 5 1 5 1 5 1 4 1 4 1 4 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 2 3 2 3 2 3 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">36.5702 156.797 -80.2544 -67.2944 52.9324 175.881 163.1511 -76.6221 46.3265 -59.0023 58.9081 -177.5098 53.2797 171.1901 -65.2278 173.4716 -68.618 54.9641 -103.693 74.6777 148.9267 -32.7027 27.5381 -154.0912 37.7389 156.7715 -77.9328 -65.0159 54.0167 179.3124 163.17 -77.7974 47.4983 -58.6946 -177.0155 59.2195 53.9437 -64.3772 171.8577 175.5005 57.1796 -66.5855 -109.8037 71.975 143.7524 -34.469 22.2627 -155.9586 -178.9332 -0.7664 62.1347 -119.6985 -63.1741 114.9927 56.9778 -64.0492 176.5628 166.4948 45.4678 -73.9202 -66.7593 172.2137 52.8257 -57.7107 -177.187 63.3517 -164.7091 75.8146 -43.6467 67.213 -52.2633 -171.7247 175.677 -2.6806 55.2108 -123.1467 -67.0254 114.6171 178.9438 -62.3511 59.2079 -70.7044 48.0007 169.5598 52.0679 170.773 -67.6679 -61.0457 60.2709 179.2238 -168.9111 -47.5944 71.3585 66.9876 -171.6958 -52.7428</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">174</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 6555 NPrTT= 32198 LenC2= 6302 LenP2D= 21690.</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= 170 RedAO= T EigKep= 1.12D-03 NBF= 170</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170</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 10 out of a maximum of 174</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="81">0.00185 0.00273 0.00351 0.00393 0.00694 0.00715 0.01602 0.01990 0.02143 0.02871 0.03972 0.04048 0.04185 0.04404 0.04680 0.05293 0.05342 0.05397 0.05431 0.05455 0.05528 0.05628 0.05716 0.05730 0.05741 0.05789 0.05976 0.06647 0.06924 0.07194 0.07624 0.09881 0.10325 0.10815 0.12546 0.12846 0.15431 0.15840 0.16000 0.16000 0.16000 0.16002 0.16007 0.16019 0.16038 0.16096 0.16182 0.16452 0.17467 0.22056 0.22991 0.24214 0.24777 0.24986 0.25248 0.26519 0.28262 0.28359 0.28948 0.29028 0.29571 0.29733 0.30767 0.34074 0.34106 0.34116 0.34163 0.34172 0.34191 0.34209 0.34221 0.34324 0.34383 0.34416 0.34453 0.34599 0.34618 0.34662 0.34913 0.40243 0.92541</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.50607288D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00073452 0.00000032</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000092 0.00000088</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="186">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="186">3.17349 2.36755 3.00278 2.94674 2.90209 2.07787 3.00673 2.96236 2.87417 2.07713 2.93043 2.92991 2.94333 2.94905 2.92163 2.93909 2.08173 2.08291 2.08871 2.08439 2.08686 2.08846 2.08698 2.08496 2.08735 2.08301 2.08872 2.08854 2.08517 2.08746 1.76868 1.87603 1.98352 1.74938 2.07090 1.98670 1.76840 1.89045 1.97547 1.75284 2.06052 1.99010 1.75627 1.99978 1.92890 1.96876 1.92063 1.88712 1.74721 2.01559 1.93563 1.95210 1.91634 1.89293 1.65295 1.97903 1.98486 1.97248 1.97715 1.89153 2.21291 2.19640 1.87363 2.22233 2.18741 1.87342 1.91930 1.96771 1.90917 1.87888 1.89761 1.88968 1.91404 1.90504 1.96755 1.89978 1.89341 1.88279 1.91029 1.96481 1.92362 1.89034 1.89525 1.87791 1.91578 1.97396 1.90799 1.88931 1.89323 1.88172 0.62275 2.73971 -1.40650 -1.20396 0.91300 3.04997 2.86444 -1.30178 0.83519 -0.97175 1.08047 -3.03114 0.95411 3.00632 -1.10529 3.12713 -1.10384 1.06773 -1.90085 1.24841 2.54196 -0.59196 0.31207 -2.82185 0.63476 2.73345 -1.38760 -1.19984 0.89885 3.06098 2.85862 -1.32587 0.83626 -0.99048 -3.04803 1.07517 0.95150 -1.10606 3.01715 3.12542 1.06787 -1.09211 -1.91539 1.24949 2.52235 -0.59595 0.30092 -2.81738 -3.13117 -0.01259 1.01320 -2.15141 -1.09579 2.02280 1.14960 -0.94724 -3.05076 -3.13785 1.04849 -1.05502 -1.00985 -3.10669 1.07297 -1.20513 2.99825 0.90640 -3.12938 1.07401 -1.01784 0.99647 -1.08333 3.10800 3.12276 -0.02631 0.97873 -2.17034 -1.12358 2.01053 -3.04294 -0.93972 1.15697 -1.06001 1.04321 3.13990 1.05590 -3.12406 -1.02737 -1.26515 0.84670 2.94339 3.10334 -1.06799 1.02870 0.96554 3.07739 -1.10910</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="186">0.00000 0.00003 -0.00003 0.00004 0.00000 0.00000 -0.00004 -0.00002 0.00004 0.00001 0.00002 -0.00001 0.00008 0.00002 0.00008 0.00002 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00003 -0.00003 0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00005 0.00000 -0.00002 -0.00003 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00002 0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="186">0.00000 -0.00001 0.00002 -0.00006 0.00003 0.00001 -0.00006 -0.00002 0.00003 0.00000 -0.00001 0.00008 0.00009 -0.00008 0.00006 0.00008 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00008 -0.00018 -0.00001 0.00006 0.00003 0.00002 0.00002 0.00006 -0.00003 -0.00002 -0.00002 0.00001 -0.00005 -0.00007 -0.00002 -0.00003 0.00012 0.00005 -0.00002 -0.00010 -0.00012 0.00016 -0.00003 0.00011 -0.00002 -0.00003 0.00007 -0.00002 -0.00002 0.00002 -0.00005 0.00004 0.00002 -0.00007 0.00007 0.00002 -0.00001 -0.00002 0.00010 -0.00002 0.00003 -0.00007 -0.00001 0.00003 0.00002 -0.00005 -0.00004 0.00005 0.00009 0.00004 -0.00002 -0.00009 0.00002 -0.00004 0.00005 0.00003 -0.00002 0.00000 0.00001 -0.00007 -0.00010 -0.00020 -0.00020 -0.00014 -0.00024 -0.00024 -0.00001 -0.00012 -0.00011 0.00003 -0.00001 0.00004 -0.00013 -0.00016 -0.00011 -0.00004 -0.00008 -0.00002 -0.00042 0.00027 -0.00047 0.00021 -0.00056 0.00012 0.00017 0.00029 0.00026 0.00017 0.00029 0.00026 0.00014 0.00026 0.00023 -0.00004 0.00001 0.00002 0.00002 0.00007 0.00008 0.00000 0.00005 0.00006 -0.00023 -0.00009 -0.00026 -0.00012 -0.00023 -0.00008 0.00029 0.00014 0.00042 0.00027 0.00029 0.00015 -0.00111 -0.00106 -0.00102 -0.00124 -0.00119 -0.00115 -0.00108 -0.00102 -0.00099 -0.00019 -0.00014 -0.00024 -0.00019 -0.00014 -0.00024 -0.00026 -0.00020 -0.00030 0.00043 -0.00023 0.00050 -0.00017 0.00028 -0.00039 -0.00101 -0.00103 -0.00107 -0.00100 -0.00102 -0.00106 -0.00086 -0.00089 -0.00093 0.00076 0.00081 0.00073 0.00086 0.00092 0.00083 0.00062 0.00067 0.00059</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="186">0.00000 0.00003 -0.00019 0.00024 -0.00003 -0.00002 -0.00002 -0.00004 0.00010 0.00002 0.00001 -0.00014 0.00005 0.00027 0.00016 -0.00008 -0.00006 0.00001 0.00004 0.00002 -0.00003 0.00004 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00045 -0.00006 0.00001 -0.00029 0.00011 -0.00021 -0.00029 0.00027 0.00002 0.00018 0.00004 -0.00019 0.00003 -0.00018 0.00023 0.00017 -0.00023 -0.00003 0.00001 0.00033 -0.00005 -0.00040 -0.00003 0.00011 -0.00007 0.00008 -0.00004 0.00015 -0.00019 0.00006 0.00011 -0.00009 -0.00003 0.00012 -0.00002 -0.00010 0.00000 -0.00012 -0.00002 -0.00001 -0.00002 0.00017 0.00009 -0.00008 0.00022 0.00004 0.00005 -0.00033 -0.00021 0.00008 0.00010 0.00014 -0.00006 -0.00004 0.00000 -0.00001 0.00010 -0.00004 -0.00005 0.00001 -0.00071 -0.00057 -0.00056 -0.00056 -0.00042 -0.00041 -0.00025 -0.00011 -0.00010 0.00057 0.00074 0.00085 0.00055 0.00071 0.00083 0.00013 0.00029 0.00040 0.00010 0.00008 -0.00026 -0.00028 -0.00008 -0.00009 0.00028 -0.00004 0.00032 0.00012 -0.00020 0.00016 0.00014 -0.00018 0.00018 -0.00051 -0.00061 -0.00066 -0.00026 -0.00036 -0.00041 -0.00034 -0.00044 -0.00048 -0.00066 -0.00057 -0.00048 -0.00040 -0.00055 -0.00047 0.00073 0.00065 0.00084 0.00076 0.00092 0.00084 0.00190 0.00198 0.00186 0.00194 0.00202 0.00190 0.00175 0.00183 0.00170 0.00070 0.00064 0.00098 0.00066 0.00061 0.00094 0.00061 0.00055 0.00089 0.00002 0.00004 -0.00019 -0.00018 -0.00005 -0.00003 0.00079 0.00087 0.00094 0.00075 0.00082 0.00089 0.00053 0.00060 0.00067 0.00044 0.00038 0.00044 0.00047 0.00040 0.00047 0.00091 0.00085 0.00092</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="186">0.00000 0.00002 -0.00016 0.00019 0.00000 0.00000 -0.00008 -0.00006 0.00013 0.00002 0.00000 -0.00006 0.00015 0.00019 0.00022 0.00000 -0.00006 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00002 -0.00005 0.00001 0.00000 0.00001 0.00003 -0.00004 0.00053 -0.00024 0.00000 -0.00022 0.00014 -0.00019 -0.00027 0.00033 -0.00001 0.00016 0.00002 -0.00018 -0.00001 -0.00025 0.00021 0.00014 -0.00011 0.00002 -0.00001 0.00023 -0.00017 -0.00024 -0.00006 0.00022 -0.00010 0.00005 0.00002 0.00014 -0.00022 0.00008 0.00006 -0.00005 -0.00001 0.00004 0.00004 -0.00009 -0.00001 -0.00014 0.00008 -0.00003 0.00000 0.00010 0.00008 -0.00006 0.00025 -0.00001 0.00001 -0.00028 -0.00012 0.00012 0.00007 0.00004 -0.00004 -0.00008 0.00005 0.00002 0.00008 -0.00004 -0.00004 -0.00006 -0.00081 -0.00078 -0.00076 -0.00070 -0.00066 -0.00065 -0.00026 -0.00023 -0.00021 0.00060 0.00072 0.00089 0.00043 0.00055 0.00072 0.00009 0.00021 0.00038 -0.00032 0.00035 -0.00074 -0.00007 -0.00064 0.00002 0.00044 0.00025 0.00058 0.00028 0.00009 0.00042 0.00027 0.00008 0.00041 -0.00055 -0.00060 -0.00064 -0.00023 -0.00029 -0.00033 -0.00033 -0.00039 -0.00043 -0.00089 -0.00066 -0.00075 -0.00052 -0.00078 -0.00055 0.00102 0.00080 0.00126 0.00103 0.00121 0.00099 0.00079 0.00092 0.00083 0.00070 0.00084 0.00075 0.00067 0.00080 0.00071 0.00051 0.00051 0.00074 0.00047 0.00047 0.00070 0.00035 0.00035 0.00058 0.00045 -0.00020 0.00030 -0.00034 0.00023 -0.00042 -0.00022 -0.00017 -0.00014 -0.00025 -0.00020 -0.00017 -0.00034 -0.00029 -0.00026 0.00120 0.00119 0.00117 0.00133 0.00132 0.00130 0.00153 0.00152 0.00150</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="186">3.17349 2.36757 3.00261 2.94692 2.90210 2.07786 3.00666 2.96230 2.87430 2.07715 2.93042 2.92984 2.94347 2.94924 2.92185 2.93909 2.08167 2.08292 2.08872 2.08441 2.08683 2.08847 2.08697 2.08494 2.08731 2.08302 2.08873 2.08855 2.08520 2.08742 1.76920 1.87580 1.98352 1.74916 2.07104 1.98651 1.76813 1.89078 1.97546 1.75299 2.06054 1.98992 1.75625 1.99953 1.92911 1.96891 1.92052 1.88714 1.74720 2.01582 1.93546 1.95186 1.91628 1.89315 1.65286 1.97909 1.98488 1.97262 1.97693 1.89161 2.21296 2.19634 1.87362 2.22237 2.18745 1.87333 1.91929 1.96758 1.90925 1.87885 1.89761 1.88978 1.91412 1.90498 1.96779 1.89977 1.89342 1.88251 1.91017 1.96493 1.92370 1.89039 1.89522 1.87783 1.91583 1.97398 1.90807 1.88927 1.89319 1.88166 0.62194 2.73894 -1.40727 -1.20466 0.91234 3.04932 2.86418 -1.30201 0.83497 -0.97115 1.08119 -3.03025 0.95454 3.00687 -1.10457 3.12722 -1.10364 1.06811 -1.90117 1.24876 2.54122 -0.59204 0.31143 -2.82183 0.63520 2.73370 -1.38702 -1.19956 0.89894 3.06141 2.85889 -1.32579 0.83667 -0.99103 -3.04864 1.07453 0.95126 -1.10634 3.01683 3.12509 1.06748 -1.09253 -1.91628 1.24883 2.52160 -0.59647 0.30014 -2.81793 -3.13015 -0.01180 1.01446 -2.15037 -1.09457 2.02378 1.15039 -0.94632 -3.04993 -3.13715 1.04933 -1.05428 -1.00918 -3.10589 1.07369 -1.20463 2.99876 0.90714 -3.12891 1.07448 -1.01714 0.99682 -1.08298 3.10859 3.12321 -0.02651 0.97904 -2.17068 -1.12335 2.01012 -3.04316 -0.93988 1.15683 -1.06027 1.04301 3.13973 1.05556 -3.12434 -1.02763 -1.26396 0.84788 2.94456 3.10467 -1.06667 1.03000 0.96707 3.07891 -1.10760</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000084 0.000017 0.003383 0.000735</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">-3.241293e-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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">8 9 5 7 9 14 6 7 8 15 8 10 11 9 12 13 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.6793 1.2529 1.589 1.5593 1.5357 1.0996 1.5911 1.5676 1.5209 1.0992 1.5507 1.5504 1.5575 1.5606 1.5461 1.5553 1.1016 1.1022 1.1053 1.103 1.1043 1.1052 1.1044 1.1033 1.1046 1.1023 1.1053 1.1052 1.1034 1.1046</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">5 5 5 7 7 9 6 6 6 7 7 8 3 3 3 8 8 10 4 4 4 9 9 12 3 3 3 4 4 16 1 1 4 2 2 3 5 5 5 18 18 19 5 5 5 21 21 22 6 6 6 24 24 25 6 6 6 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">7 9 14 9 14 14 7 8 15 8 15 15 8 10 11 10 11 11 9 12 13 12 13 13 4 16 17 16 17 17 4 5 5 3 6 6 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">101.3377 107.4889 113.6472 100.2321 118.6539 113.8295 101.3221 108.315 113.1863 100.4301 118.0589 114.0244 100.6268 114.5789 110.5176 112.8019 110.0442 108.1238 100.1079 115.4848 110.9033 111.8472 109.7982 108.4569 94.7071 113.3903 113.7239 113.015 113.2821 108.3769 126.7903 125.8442 107.3509 127.3301 125.3292 107.3391 109.9678 112.7416 109.3874 107.6517 108.7248 108.2709 109.6662 109.1505 112.7321 108.8495 108.4843 107.8757 109.4517 112.5752 110.2154 108.3086 108.5901 107.5965 109.7661 113.0995 109.3196 108.2496 108.4743 107.8149</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="95">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">7 7 7 9 9 9 14 14 14 5 5 5 9 9 9 14 14 14 5 5 7 7 14 14 7 7 7 8 8 8 15 15 15 6 6 6 8 8 8 15 15 15 6 6 7 7 15 15 3 3 10 10 11 11 3 3 3 8 8 8 11 11 11 3 3 3 8 8 8 10 10 10 4 4 12 12 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">8 10 11 8 10 11 8 10 11 4 16 17 4 16 17 4 16 17 2 6 2 6 2 6 9 12 13 9 12 13 9 12 13 3 16 17 3 16 17 3 16 17 1 5 1 5 1 5 1 4 1 4 1 4 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 2 3 2 3 2 3 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">35.6809 156.974 -80.5867 -68.9818 52.3113 174.7506 164.1203 -74.5866 47.8527 -55.6771 61.9061 -173.6717 54.6664 172.2496 -63.3282 179.1713 -63.2456 61.1766 -108.9108 71.5287 145.6434 -33.9171 17.8802 -161.6804 36.369 156.6151 -79.5038 -68.7459 51.5002 175.3813 163.7869 -75.967 47.9141 -56.7504 -174.6395 61.603 54.5168 -63.3723 172.8702 179.0734 61.1843 -62.5733 -109.7439 71.5907 144.5201 -34.1453 17.2413 -161.4241 -179.4031 -0.7216 58.052 -123.2665 -62.7839 115.8976 65.8673 -54.2728 -174.7955 -179.7856 60.0743 -60.4484 -57.8603 -178.0005 61.4768 -69.0491 171.7873 51.9331 -179.3001 61.5363 -58.318 57.0933 -62.0703 178.0755 178.9207 -1.5076 56.0772 -124.3511 -64.3766 115.195 -174.3478 -53.8419 66.2895 -60.7343 59.7717 179.903 60.4986 -178.9954 -58.8641 -72.488 48.5123 168.6439 177.8081 -61.1916 58.94 55.3212 176.3215</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.7659"
                                 y3="-2.3126"
                                 z3="-0.5737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.5242"
                                 y3="1.8912"
                                 z3="-0.7849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a3" x3="0.2827" y3="1.1449" z3="0.6811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.3372"
                                 y3="-1.0288"
                                 z3="0.8007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.4700"
                                 y3="0.4893"
                                 z3="-0.0903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.5012"
                                 y3="-0.4505"
                                 z3="-0.0595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.0374"
                                 y3="0.1188"
                                 z3="1.7798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.9798"
                                 y3="-0.9652"
                                 z3="0.0187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.0009"
                                 y3="0.9950"
                                 z3="-0.1393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.6040"
                                 y3="1.0075"
                                 z3="-1.5239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.7938"
                                 y3="0.7109"
                                 z3="0.6569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.6474"
                                 y3="-1.0946"
                                 z3="-1.4364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.8479"
                                 y3="-0.5059"
                                 z3="0.6709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.4447"
                                 y3="2.1622"
                                 z3="1.0404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.5417"
                                 y3="-1.9907"
                                 z3="1.2747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.8062"
                                 y3="-0.0913"
                                 z3="2.4442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.8913"
                                 y3="0.4057"
                                 z3="2.3999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.7205"
                                 y3="2.0969"
                                 z3="-1.5338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.7417"
                                 y3="0.7565"
                                 z3="-2.1474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.4806"
                                 y3="0.5755"
                                 z3="-2.0199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.9856"
                                 y3="1.7801"
                                 z3="0.7993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.6386"
                                 y3="0.2957"
                                 z3="0.0951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.8098"
                                 y3="0.2321"
                                 z3="1.6408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.4920"
                                 y3="-0.6589"
                                 z3="-1.9830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.7696"
                                 y3="-0.9456"
                                 z3="-2.0701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.8255"
                                 y3="-2.1716"
                                 z3="-1.3471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.1201"
                                 y3="-1.5402"
                                 z3="0.9071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.8518"
                                 y3="0.0656"
                                 z3="1.6036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.6455"
                                 y3="-0.0811"
                                 z3="0.0499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 16 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.18209999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H16OS/c1-10(2)7-5-6(8(10)12)11(3,4)9(7)13/h6-7H,5H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,10,11,7,3,4,9,8,6,5,2,1/E:(1,2)(3,4)/CRV:8.3,9.3,12.1,13.1/rA:29S1O1CCCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s1s4s5;s2s3s6;s5;s5;s6;s6;s3;s4;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 5.342406 0.000000 3.965944 2.443564 0.000000 2.821373 3.528384 2.263526 0.000000 2.858649 3.378317 1.560305 2.522792 0.000000 3.795492 2.451590 2.505212 1.558612 3.116441 0.000000 3.834392 3.453934 1.537038 1.538019 2.430391 2.418644 0.000000 1.668645 3.882629 2.318889 1.532990 1.538749 2.535033 2.304610 0.000000 4.334063 1.222218 1.530737 2.328060 2.522594 1.531711 2.319268 2.791150 0.000000 3.457189 3.333569 2.574245 3.649458 1.530260 3.729946 3.794524 2.580850 2.950047 0.000000 3.422354 4.702874 2.548444 3.584745 1.536184 4.506562 3.102770 2.550923 3.887724 2.501896 0.000000 3.725371 3.058534 3.636544 2.593370 3.746853 1.527119 3.795837 3.006034 2.543002 3.872736 5.231252 0.000000 5.108850 3.101229 3.539195 2.567856 4.496010 1.533021 3.085258 3.909937 2.514067 5.189117 5.771445 2.495693 0.000000 4.937076 2.698468 1.090981 3.294132 2.264579 3.438387 2.225897 3.333292 2.200865 3.041865 2.787762 4.595451 4.253998 0.000000 2.974091 4.502933 3.296056 1.091672 3.472832 2.252320 2.226979 2.223544 3.335366 4.628757 4.336575 3.061965 2.808516 4.274864 0.000000 3.868193 4.448388 2.216024 2.210738 2.683546 3.423687 1.094180 2.583968 3.334686 4.194003 2.790792 4.699555 4.082760 2.679477 2.606201 0.000000 4.826196 3.570746 2.208838 2.218616 3.432757 2.674641 1.093609 3.324229 2.608989 4.688805 4.087928 4.188053 2.765635 2.591993 2.670399 1.769316 0.000000 4.513041 3.336352 2.807019 4.410671 2.175045 4.363732 4.240641 3.512172 3.250359 1.095656 2.805733 4.640895 5.701364 2.873749 5.451027 4.631268 5.015541 0.000000 3.597901 2.877195 2.891703 3.611456 2.198517 3.293444 4.054203 2.777217 2.669457 1.093304 3.475240 3.104817 4.735155 3.496608 4.572198 4.669659 4.844346 1.769527 0.000000 3.308083 4.392575 3.528510 4.297623 2.179931 4.555280 4.581115 2.963452 3.979130 1.095932 2.698460 4.491112 6.066526 4.003491 5.155004 4.814190 5.561760 1.768814 1.752938 0.000000 4.485866 4.781248 2.779050 4.350968 2.180504 5.083747 3.586060 3.488444 4.170076 2.811225 1.095561 5.892957 6.266738 2.580756 5.185247 3.310229 4.413757 2.672863 3.842640 3.107085 0.000000 3.279867 5.474899 3.510926 4.249607 2.185104 5.195985 4.047528 2.943624 4.697757 2.695815 1.096220 5.676286 6.561158 3.818169 4.908563 3.700072 5.083719 3.094632 3.692313 2.427442 1.767979 0.000000 3.531180 5.236429 2.853150 3.492742 2.204070 4.684195 2.852842 2.722799 4.274600 3.474266 1.094333 5.576372 5.787480 3.111184 4.038245 2.182762 3.782130 3.839549 4.347700 3.691479 1.770687 1.755034 0.000000 4.780226 2.979109 4.248539 3.539629 4.538515 2.173699 4.559445 4.019206 2.891020 4.445771 6.065073 1.096337 2.682025 5.071860 4.023676 5.549810 4.785961 5.053847 3.533723 5.123656 6.610145 6.543242 6.483432 0.000000 3.246023 3.204465 3.612011 2.904373 3.315774 2.196104 4.060886 2.724678 2.747256 3.122004 4.783131 1.092845 3.467816 4.561596 3.511675 4.857147 4.671373 3.968000 2.277531 3.588881 5.455678 5.065683 5.288654 1.748269 0.000000 3.676436 4.112565 4.422361 2.852030 4.418173 2.173768 4.268576 3.345223 3.487994 4.679680 5.801961 1.095273 2.809303 5.443876 2.924842 5.062356 4.642759 5.552393 3.975521 5.151865 6.585564 6.166352 6.015923 1.771116 1.772210 0.000000 5.163561 4.145391 4.340494 2.831498 5.116903 2.177751 3.607898 4.234272 3.466006 5.892169 6.332793 2.803462 1.095290 5.141336 2.643147 4.458455 3.313990 6.528238 5.433075 6.664185 6.950941 7.050525 6.232421 3.086078 3.839547 2.675084 0.000000 5.632018 3.286376 3.441073 2.857547 4.661199 2.203720 2.820412 4.272659 2.706901 5.524725 5.760682 3.469617 1.093872 3.947130 3.110162 3.756619 2.143204 5.905539 5.240285 6.467166 6.136909 6.667369 5.664170 3.676691 4.342137 3.842523 1.770788 0.000000 5.886571 3.014427 4.163201 3.522312 5.149112 2.178634 4.006357 4.709141 2.861415 5.587410 6.516157 2.688619 1.096477 4.768985 3.844513 5.054741 3.653093 6.003811 4.977673 6.499561 6.927998 7.293979 6.655821 2.407716 3.675944 3.103901 1.771951 1.750847 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0132958 0.6812244 0.5668405</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="48">-9.93132 -9.92304 -9.91514 -9.91086 -9.89718 -9.89618 -9.88990 -9.88849 -7.66235 -5.68377 -5.68279 -5.67133 -0.97737 -0.84105 -0.75521 -0.71473 -0.70380 -0.63956 -0.63188 -0.62433 -0.59440 -0.58166 -0.52526 -0.48239 -0.45623 -0.43629 -0.43005 -0.41800 -0.40908 -0.39566 -0.38453 -0.37817 -0.36140 -0.35543 -0.34985 -0.34249 -0.33581 -0.33345 -0.32704 -0.32203 -0.31583 -0.30950 -0.30285 -0.30243 -0.28512 -0.25320 -0.19905 -0.18241</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="117">-0.10760 -0.06609 0.07080 0.07850 0.08059 0.08862 0.09916 0.10528 0.10814 0.10863 0.11751 0.13073 0.13594 0.14542 0.14946 0.15208 0.15800 0.16602 0.16795 0.17557 0.18101 0.18711 0.18940 0.19514 0.19920 0.20313 0.22623 0.23158 0.24011 0.25023 0.26543 0.27246 0.27527 0.29646 0.30241 0.30731 0.31912 0.32598 0.33223 0.34141 0.36153 0.36461 0.37932 0.38077 0.39408 0.40611 0.41832 0.42822 0.44839 0.46004 0.46908 0.47886 0.48741 0.49307 0.50738 0.52983 0.54232 0.54605 0.55478 0.56237 0.57204 0.59264 0.61146 0.62661 0.66363 0.68889 0.72485 0.74379 0.77201 0.79368 0.81981 0.85547 0.88375 0.92165 0.93174 0.94994 0.96581 0.98385 1.03570 1.05249 1.06952 1.08541 1.09352 1.10423 1.11905 1.12718 1.15005 1.16427 1.18235 1.19882 1.21261 1.23594 1.27836 1.29072 1.29906 1.34413 1.35883 1.44540 1.44849 1.75772 5.13095 5.16745 5.19867 7.44510 22.41149 22.54049 22.57439 22.60261 22.62735 22.64368 22.65428 22.66706 22.67536 22.67684 22.70484 41.57109 191.69291</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="170">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="170">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="170">-88.05991 -18.76223 -9.98610 -9.96743 -9.94008 -9.93132 -9.92304 -9.91514 -9.91086 -9.89718 -9.89618 -9.88990 -9.88849 -7.66235 -5.68377 -5.68279 -5.67133 -0.97737 -0.84105 -0.75521 -0.71473 -0.70380 -0.63956 -0.63188 -0.62433 -0.59440 -0.58166 -0.52526 -0.48239 -0.45623 -0.43629 -0.43005 -0.41800 -0.40908 -0.39566 -0.38453 -0.37817 -0.36140 -0.35543 -0.34985 -0.34249 -0.33581 -0.33345 -0.32704 -0.32203 -0.31583 -0.30950 -0.30285 -0.30243 -0.28512 -0.25320 -0.19905 -0.18241 -0.10760 -0.06609 0.07080 0.07850 0.08059 0.08862 0.09916 0.10528 0.10814 0.10863 0.11751 0.13073 0.13594 0.14542 0.14946 0.15208 0.15800 0.16602 0.16795 0.17557 0.18101 0.18711 0.18940 0.19514 0.19920 0.20313 0.22623 0.23158 0.24011 0.25023 0.26543 0.27246 0.27527 0.29646 0.30241 0.30731 0.31912 0.32598 0.33223 0.34141 0.36153 0.36461 0.37932 0.38077 0.39408 0.40611 0.41832 0.42822 0.44839 0.46004 0.46908 0.47886 0.48741 0.49307 0.50738 0.52983 0.54232 0.54605 0.55478 0.56237 0.57204 0.59264 0.61146 0.62661 0.66363 0.68889 0.72485 0.74379 0.77201 0.79368 0.81981 0.85547 0.88375 0.92165 0.93174 0.94994 0.96581 0.98385 1.03570 1.05249 1.06952 1.08541 1.09352 1.10423 1.11905 1.12718 1.15005 1.16427 1.18235 1.19882 1.21261 1.23594 1.27836 1.29072 1.29906 1.34413 1.35883 1.44540 1.44849 1.75772 5.13095 5.16745 5.19867 7.44510 22.41149 22.54049 22.57439 22.60261 22.62735 22.64368 22.65428 22.66706 22.67536 22.67684 22.70484 41.57109 191.69291</array>
                     <matrix cols="170"
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</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">6PY</scalar>
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                        <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">9   C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</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">2S</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">2S</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">2S</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">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="170">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="170">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  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  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.1049 0.1854 2.3004</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3103</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-85.9791 -95.6600 -84.0593</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">11.0045 -1.0655 1.5806</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.5870 -7.0939 4.5068 11.0045 -1.0655 1.5806</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-43.7144 54.8035 14.7597 -11.5089 17.6684 10.3831 -12.3582 15.2700 14.8866 -8.2192</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1597.1890 -1018.7623 -604.8149 76.5096 26.9181 101.0611 -22.6646 23.8358 -30.2629 -453.3484 -367.8066 -266.9485 -8.7938 -0.2991 18.6212</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.831672"
                                 y3="-2.300044"
                                 z3="-0.59652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.643758"
                                 y3="1.95603"
                                 z3="-0.747673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.238889"
                                 y3="1.202836"
                                 z3="0.718586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.293109"
                                 y3="-1.031435"
                                 z3="0.841782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.420113"
                                 y3="0.499367"
                                 z3="-0.078139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.467495"
                                 y3="-0.443393"
                                 z3="-0.056332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.043854"
                                 y3="0.153749"
                                 z3="1.837082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="0.994519"
                                 y3="-0.98762"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.03734"
                                 y3="1.055247"
                                 z3="-0.122781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.577718"
                                 y3="0.970644"
                                 z3="-1.546784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="2.778559"
                                 y3="0.721977"
                                 z3="0.650565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.603264"
                                 y3="-1.065994"
                                 z3="-1.464961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.836935"
                                 y3="-0.566652"
                                 z3="0.670573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.460438"
                                 y3="2.239223"
                                 z3="1.011589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.523811"
                                 y3="-2.020261"
                                 z3="1.262706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.816272"
                                 y3="-0.017328"
                                 z3="2.503749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.922485"
                                 y3="0.393365"
                                 z3="2.457967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.884712"
                                 y3="2.032161"
                                 z3="-1.571679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.643895"
                                 y3="0.87885"
                                 z3="-2.126598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.355358"
                                 y3="0.364938"
                                 z3="-2.044699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.069617"
                                 y3="1.785656"
                                 z3="0.578007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.555531"
                                 y3="0.105513"
                                 z3="0.164829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.741308"
                                 y3="0.441472"
                                 z3="1.716975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.375564"
                                 y3="-0.520037"
                                 z3="-2.035559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.661055"
                                 y3="-1.030462"
                                 z3="-2.035927">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.906619"
                                 y3="-2.12595"
                                 z3="-1.386435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.159908"
                                 y3="-1.623548"
                                 z3="0.682602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.808807"
                                 y3="-0.202057"
                                 z3="1.711644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.594399"
                                 y3="0.024654"
                                 z3="0.12576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 16 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.18209999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H16OS/c1-10(2)7-5-6(8(10)12)11(3,4)9(7)13/h6-7H,5H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,10,11,7,3,4,9,8,6,5,2,1/E:(1,2)(3,4)/CRV:8.3,9.3,12.1,13.1/rA:29S1O1CCCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s1s4s5;s2s3s6;s5;s5;s6;s6;s3;s4;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 5.496874 0.000000 4.066526 2.502314 0.000000 2.862302 3.643565 2.300036 0.000000 2.876596 3.457954 1.589002 2.474821 0.000000 3.824063 2.503248 2.494456 1.591095 3.037688 0.000000 3.932063 3.533959 1.559346 1.567614 2.435307 2.443020 0.000000 1.679337 4.029362 2.416289 1.520945 1.550715 2.523046 2.373596 0.000000 4.440005 1.252853 1.535722 2.416300 2.519935 1.560567 2.375032 2.885511 0.000000 3.415391 3.462293 2.641643 3.635046 1.550439 3.673455 3.840230 2.583045 2.978838 0.000000 3.403591 4.799462 2.585686 3.542056 1.557543 4.459457 3.113955 2.546827 3.907713 2.516386 0.000000 3.751781 3.106247 3.648150 2.653067 3.676200 1.546061 3.850068 2.999986 2.573205 3.777994 5.183885 0.000000 5.138683 3.130338 3.548815 2.591599 4.451901 1.555297 3.111434 3.906808 2.549218 5.173888 5.761487 2.516305 0.000000 5.007120 2.757325 1.099560 3.360636 2.266182 3.471859 2.298902 3.413865 2.220796 3.066412 2.793932 4.616993 4.343029 0.000000 3.013852 4.594213 3.356506 1.099171 3.453293 2.262059 2.299258 2.209682 3.412043 4.610333 4.335924 3.084803 2.795378 4.378928 0.000000 3.981646 4.529640 2.238075 2.240820 2.701433 3.457041 1.101603 2.659984 3.388946 4.238244 2.798470 4.764926 4.124102 2.728586 2.710674 0.000000 4.916272 3.638445 2.242649 2.244599 3.454104 2.705346 1.102228 3.385293 2.666747 4.756290 4.131877 4.240585 2.789540 2.722439 2.722716 1.787188 0.000000 4.440917 3.624207 2.939698 4.466913 2.189970 4.434177 4.343667 3.533839 3.404710 1.105297 2.730185 4.666468 5.837420 2.957145 5.500622 4.685198 5.177262 0.000000 3.722542 2.880123 2.892070 3.652183 2.223220 3.239181 4.087729 2.876202 2.621631 1.103012 3.506285 3.044652 4.693593 3.425272 4.610397 4.719424 4.869032 1.782607 0.000000 3.077921 4.495195 3.580120 4.158847 2.181769 4.384200 4.568265 2.828442 3.959886 1.104320 2.751550 4.249041 5.932998 4.055190 4.991765 4.816980 5.569476 1.795797 1.788832 0.000000 4.427750 4.899220 2.893521 4.394713 2.192243 5.094745 3.733911 3.506224 4.229858 2.721166 1.105166 5.843068 6.358402 2.683567 5.278877 3.469409 4.627050 2.466965 3.744504 3.067115 0.000000 3.055822 5.593718 3.537072 4.069760 2.184986 5.057766 3.969172 2.787647 4.698849 2.754962 1.104380 5.535505 6.447574 3.853482 4.729195 3.604050 5.039243 3.085299 3.785011 2.527792 1.797139 0.000000 3.700758 5.253301 2.799741 3.484696 2.229650 4.652056 2.802559 2.815628 4.247305 3.505152 1.103313 5.592180 5.764379 2.988619 4.114304 2.129618 3.738283 3.752238 4.400396 3.782196 1.792167 1.784653 0.000000 4.789582 2.885325 4.170009 3.588487 4.390654 2.178946 4.570362 3.982082 2.816218 4.253172 5.943303 1.104580 2.745575 4.994150 4.069178 5.571881 4.810148 4.987870 3.329010 4.812992 6.465056 6.356958 6.417818 0.000000 3.146016 3.397710 3.658532 2.901136 3.241075 2.216707 4.096766 2.650502 2.855153 3.042333 4.703108 1.102281 3.503528 4.608246 3.446667 4.880327 4.721304 4.009502 2.314430 3.323547 5.355472 4.890129 5.275124 1.788876 0.000000 3.824800 4.140009 4.484990 2.960798 4.435208 2.189293 4.365545 3.424694 3.531640 4.664248 5.849013 1.105304 2.743752 5.514364 2.990196 5.195570 4.700521 5.630132 4.010210 4.980189 6.627414 6.100896 6.150287 1.794499 1.781394 0.000000 5.197083 4.142194 4.420584 2.931633 5.105104 2.191586 3.768475 4.252651 3.511393 5.843380 6.384975 2.710357 1.105208 5.304351 2.728169 4.659026 3.496559 6.625268 5.350001 6.466097 7.102154 6.953766 6.337080 3.036664 3.739841 2.470638 0.000000 5.591352 3.473171 3.499762 2.788058 4.645329 2.232286 2.790573 4.230681 2.843241 5.588755 5.761803 3.505787 1.103427 4.139793 2.954423 3.715205 2.114175 6.148256 5.274619 6.410943 6.308090 6.556831 5.587300 3.785544 4.398111 3.756780 1.789647 0.000000 5.947113 2.880642 4.053844 3.539283 5.041057 2.185394 3.943559 4.700147 2.768112 5.517526 6.432439 2.772097 1.104634 4.704329 3.860418 5.011049 3.565707 6.077173 4.875028 6.342420 6.907587 7.150494 6.545753 2.540382 3.793503 3.124169 1.793161 1.784260 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0019619 0.6645886 0.5587265</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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 6555 NPrTT= 32198 LenC2= 6296 LenP2D= 21638.</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= 170 RedAO= T EigKep= 1.21D-03 NBF= 170</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170</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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29.</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">-900.952266252149</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.628941342445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.323324909704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-899.427119241115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.201822101330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.049631983955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.622512742839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.175583413046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125951429092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.248085216388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.072501803342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.267024845279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018939628890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.267795009403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000770164124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.267855865965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060856562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.267859474879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003608913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.267766140598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000093334281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.267765915708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000224890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.267766463943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000548234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.267766609160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000145217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.267766638573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.267766639189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.267766639469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.267766639489</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">-901.267766639</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">8.982772849047e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.063307391245e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.290249041039e+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=108247748.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      107348 IEndB=      107348 NGot=   402653184 MDV=   296905457</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   296905457 LenY=   296876116</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=  14535 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-4.12650485e-02 7.29327116e-02 9.05051739e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">16 8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007062785 -0.006120355 -0.004307000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024052847 0.034699856 -0.024830554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007997702 0.009533356 0.013629923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010978658 -0.004878805 0.006951240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011606868 -0.000026234 0.004751344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004929589 -0.003458997 0.000075290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001492616 0.003668977 0.012329963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000253444 -0.018746984 -0.007398104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017622990 -0.008330794 0.005834876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003002876 -0.003039651 -0.007876823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006144009 -0.002389031 0.003719738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002619462 0.000910825 -0.007376240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005274721 0.000603277 0.004658519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002927722 0.007439019 -0.003925134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000140374 -0.007183260 -0.003948311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003840426 -0.001266141 0.003354019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004715355 0.001072819 0.003911733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000283209 0.006149618 0.001423470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006333646 0.000268119 -0.002815128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005063766 -0.003598926 -0.000596921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000497694 0.006866169 -0.000367313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002246131 -0.003673219 -0.004306667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000920860 -0.001977906 0.006053136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005197788 0.003099346 -0.000672158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007203889 -0.001301205 -0.002339186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000101519 -0.006222466 0.001120483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001094619 -0.006577996 0.000729198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000596376 0.002239914 0.006955051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002021726 0.002240676 -0.004738444</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.034699856</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007732387</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">-901.279303245607</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.279330584916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027339310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.279329921521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000663396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.279330850577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000929056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.279330997351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000146774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.279331007252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.279331008730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.279331008769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.279331008784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-901.279331009</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">8.975996679850e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.044820872933e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.281409352853e+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=108247748.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      107348 IEndB=      107348 NGot=   402653184 MDV=   296905457</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   296905457 LenY=   296876116</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=  14535 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="170">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="170">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.975996679850D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2080.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-22T01:10:34.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">S O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">0.070457 -0.150092 -0.346139 -0.210599 0.386754 0.265109 -0.600396 -0.412043 0.073347 -0.749298 -0.739437 -0.756243 -0.754678 0.296099 0.304496 0.263122 0.254153 0.232141 0.235966 0.236377 0.225829 0.244476 0.227663 0.236446 0.234602 0.231816 0.230824 0.224968 0.244283</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">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="170">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="170">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  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  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="170">0.74105 1.22735 0.97785 1.00851 1.06872 0.90626 1.80144 1.79939 1.79495 0.21113 0.21132 0.21248 0.72850 0.70486 0.63855 0.70167 0.56190 0.63091 1.13254 0.85911 0.97923 0.85421 1.16019 1.18810 1.01941 0.35237 0.31057 0.31894 1.17434 0.81397 0.72232 0.64334 0.85764 0.91891 0.84521 0.02589 0.25929 0.05896 1.17437 0.81396 0.72464 0.63063 0.85065 0.91523 0.84494 -0.03029 0.21456 0.06078 1.17443 0.81392 0.72634 0.51373 0.84775 0.83286 0.87157 -0.00385 -0.06338 -0.03605 1.17440 0.81394 0.72450 0.53065 0.84292 0.85011 0.86762 -0.00589 0.01322 -0.02967 1.17431 0.81411 0.72175 0.65965 0.93494 0.83112 0.88524 0.35558 0.08928 0.11071 1.17474 0.81361 0.76747 0.70702 0.83495 0.91712 0.70270 0.15923 0.05775 0.24893 1.17471 0.81364 0.78940 0.40600 0.82298 0.88491 0.71983 0.09128 0.05608 0.13966 1.17424 0.81423 0.72352 0.72446 0.93494 0.92103 0.85463 0.23340 0.20863 0.13858 1.17427 0.81422 0.72575 0.71236 0.85690 0.92771 0.91525 0.15358 0.22123 0.21073 1.17423 0.81424 0.72313 0.72357 0.93501 0.91460 0.86398 0.23577 0.20901 0.14451 1.17425 0.81423 0.72489 0.71414 0.85908 0.92987 0.91542 0.15331 0.23587 0.21129 0.51399 0.20198 0.51498 0.19402 0.51449 0.23126 0.51454 0.23793 0.50922 0.27042 0.51283 0.24704 0.50707 0.25750 0.51005 0.27051 0.50676 0.25005 0.51317 0.26335 0.50778 0.25537 0.51214 0.24918 0.50879 0.26919 0.50951 0.26650 0.51343 0.26407 0.50727 0.24686</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">S O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">0.073161 -0.174660 -0.319873 -0.199469 0.322671 0.218195 -0.576705 -0.383521 0.101511 -0.727671 -0.712015 -0.738048 -0.732343 0.284038 0.291005 0.254248 0.247535 0.220364 0.240130 0.235429 0.219434 0.243191 0.223478 0.236850 0.238678 0.222030 0.223986 0.222497 0.245874</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">9.98749671e-03 2.36175790e-02 9.11855845e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0254 0.0600 2.3177</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3186</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-87.2631 -96.0057 -84.1840</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">11.4769 -1.0790 1.5884</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.8879 -6.8548 4.9669 11.4769 -1.0790 1.5884</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-42.8777 51.0175 15.3890 -10.1696 14.7970 10.1698 -12.8975 14.8155 13.4456 -7.7616</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1625.9215 -1038.0971 -621.9556 90.2591 29.1816 121.7581 -25.8046 27.6251 -33.7544 -458.0694 -375.0135 -274.7086 -8.5655 -0.1821 21.8932</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">-901.279331</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.763E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.253E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.4035781,-5.0963489,3.6927708,8.5327898,-0.8022138,1.1809116</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H16O1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0099875 0.0236176 0.9118558</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="1.83167198"
                        y3="-2.30004435"
                        z3="-0.59652046">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000009099 0.000007406 0.000009209</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000028334 0.000026102 0.000012993</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000070698 -0.000048770 0.000013282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000040668 0.000073252 0.000015526</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000101270 0.000031044 -0.000085779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000009246 -0.000051364 0.000103327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000042276 -0.000010819 0.000069475</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000041374 -0.000041759 0.000010233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000069927 0.000007390 -0.000080882</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000019297 0.000001345 -0.000011559</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000022988 0.000021706 0.000022760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000008457 0.000025246 -0.000093877</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000010560 0.000012430 0.000021817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000003994 0.000008966 -0.000032940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000003775 -0.000012730 -0.000007603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000018110 0.000016861 -0.000015264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000013896 -0.000018174 -0.000017506</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000005364 -0.000001919 -0.000005240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000021899 0.000003028 0.000010821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000013109 0.000005441 0.000000838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000006502 -0.000003618 -0.000006335</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000047 -0.000009730 0.000006214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000041941 -0.000002612 -0.000012881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000008051 -0.000015055 0.000029485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000005931 -0.000016555 -0.000008266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000007234 -0.000006880 -0.000000715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002127 0.000000703 0.000020666</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000008265 0.000015451 0.000013317</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003559 -0.000016388 0.000018886</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.64375763"
                        y3="1.95602992"
                        z3="-0.74767289"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.23888927"
                        y3="1.20283564"
                        z3="0.71858635"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.29310872"
                        y3="-1.03143529"
                        z3="0.84178163"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.420113"
                        y3="0.49936716"
                        z3="-0.07813856"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.46749475"
                        y3="-0.44339276"
                        z3="-0.05633166"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.04385376"
                        y3="0.15374909"
                        z3="1.83708202"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.99451895"
                        y3="-0.98761957"
                        z3="0.03347008"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.03734014"
                        y3="1.05524737"
                        z3="-0.1227809"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.57771814"
                        y3="0.97064396"
                        z3="-1.54678439"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.77855868"
                        y3="0.72197745"
                        z3="0.65056542"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.60326428"
                        y3="-1.06599393"
                        z3="-1.4649614"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.83693483"
                        y3="-0.56665249"
                        z3="0.67057256"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.460438"
                        y3="2.23922293"
                        z3="1.0115891"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.52381137"
                        y3="-2.02026123"
                        z3="1.26270571"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.81627198"
                        y3="-0.01732846"
                        z3="2.50374923"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.92248456"
                        y3="0.39336547"
                        z3="2.45796709"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.88471175"
                        y3="2.03216055"
                        z3="-1.57167884"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.64389514"
                        y3="0.87884966"
                        z3="-2.12659756"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.35535818"
                        y3="0.36493768"
                        z3="-2.04469922"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.06961703"
                        y3="1.78565571"
                        z3="0.5780073"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.5555312"
                        y3="0.10551305"
                        z3="0.16482898"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.74130779"
                        y3="0.44147208"
                        z3="1.7169748"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.3755643"
                        y3="-0.52003711"
                        z3="-2.03555882"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.66105492"
                        y3="-1.03046161"
                        z3="-2.03592661"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.90661885"
                        y3="-2.12594999"
                        z3="-1.3864345"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.15990779"
                        y3="-1.62354797"
                        z3="0.68260176"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.80880653"
                        y3="-0.2020568"
                        z3="1.71164411"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.59439866"
                        y3="0.02465386"
                        z3="0.12575967"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.18209999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H16OS/c1-10(2)7-5-6(8(10)12)11(3,4)9(7)13/h6-7H,5H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,10,11,7,3,4,9,8,6,5,2,1/E:(1,2)(3,4)/CRV:8.3,9.3,12.1,13.1/rA:29S1O1CCCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s1s4s5;s2s3s6;s5;s5;s6;s6;s3;s4;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000144732</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-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">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H16OS)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="1.83167"
                        y3="-2.30004"
                        z3="-0.59652"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.64376"
                        y3="1.95603"
                        z3="-0.74767"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.23889"
                        y3="1.20284"
                        z3="0.71859"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.29311"
                        y3="-1.03144"
                        z3="0.84178"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.42011"
                        y3="0.49937"
                        z3="-0.07814"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.4675"
                        y3="-0.44339"
                        z3="-0.05633"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.04385"
                        y3="0.15375"
                        z3="1.83708"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.99452"
                        y3="-0.98762"
                        z3="0.03347"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.03734"
                        y3="1.05525"
                        z3="-0.12278"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.57772"
                        y3="0.97064"
                        z3="-1.54678"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.77856"
                        y3="0.72198"
                        z3="0.65057"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.60326"
                        y3="-1.06599"
                        z3="-1.46496"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.83694"
                        y3="-0.56665"
                        z3="0.67057"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.46044"
                        y3="2.23922"
                        z3="1.01159"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.52381"
                        y3="-2.02026"
                        z3="1.26271"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.81627"
                        y3="-0.01733"
                        z3="2.50375"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.92249"
                        y3="0.39337"
                        z3="2.45797"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.88471"
                        y3="2.03216"
                        z3="-1.57168"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.6439"
                        y3="0.87885"
                        z3="-2.1266"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.35536"
                        y3="0.36494"
                        z3="-2.0447"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.06962"
                        y3="1.78566"
                        z3="0.57801"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.55553"
                        y3="0.10551"
                        z3="0.16483"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.74131"
                        y3="0.44147"
                        z3="1.71698"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.37556"
                        y3="-0.52004"
                        z3="-2.03556"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.66106"
                        y3="-1.03046"
                        z3="-2.03593"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.90662"
                        y3="-2.12595"
                        z3="-1.38644"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.15991"
                        y3="-1.62355"
                        z3="0.6826"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.80881"
                        y3="-0.20206"
                        z3="1.71164"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.5944"
                        y3="0.02465"
                        z3="0.12576"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
               </bondArray>
               <formula concise="C 11 H 16 O 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.18209999999993</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/C11H16OS/c1-10(2)7-5-6(8(10)12)11(3,4)9(7)13/h6-7H,5H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,10,11,7,3,4,9,8,6,5,2,1/E:(1,2)(3,4)/CRV:8.3,9.3,12.1,13.1/rA:29S1O1CCCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s1s4s5;s2s3s6;s5;s5;s6;s6;s3;s4;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/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-32334.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=000144732-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000144732</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">32 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">31.9720718 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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">0.000559 0.000111 0.017567 0.005295</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.406276e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">964.5325270222</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">170</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">388</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">170</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">53</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.831672"
                                 y3="-2.300044"
                                 z3="-0.59652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.643758"
                                 y3="1.95603"
                                 z3="-0.747673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.238889"
                                 y3="1.202836"
                                 z3="0.718586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.293109"
                                 y3="-1.031435"
                                 z3="0.841782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.420113"
                                 y3="0.499367"
                                 z3="-0.078139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.467495"
                                 y3="-0.443393"
                                 z3="-0.056332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.043854"
                                 y3="0.153749"
                                 z3="1.837082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.994519"
                                 y3="-0.98762"
                                 z3="0.03347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.03734"
                                 y3="1.055247"
                                 z3="-0.122781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.577718"
                                 y3="0.970644"
                                 z3="-1.546784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.778559"
                                 y3="0.721977"
                                 z3="0.650565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.603264"
                                 y3="-1.065994"
                                 z3="-1.464961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.836935"
                                 y3="-0.566652"
                                 z3="0.670573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.460438"
                                 y3="2.239223"
                                 z3="1.011589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.523811"
                                 y3="-2.020261"
                                 z3="1.262706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.816272"
                                 y3="-0.017328"
                                 z3="2.503749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.922485"
                                 y3="0.393365"
                                 z3="2.457967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.884712"
                                 y3="2.032161"
                                 z3="-1.571679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.643895"
                                 y3="0.87885"
                                 z3="-2.126598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.355358"
                                 y3="0.364938"
                                 z3="-2.044699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.069617"
                                 y3="1.785656"
                                 z3="0.578007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.555531"
                                 y3="0.105513"
                                 z3="0.164829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.741308"
                                 y3="0.441472"
                                 z3="1.716975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.375564"
                                 y3="-0.520037"
                                 z3="-2.035559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.661055"
                                 y3="-1.030462"
                                 z3="-2.035927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.906619"
                                 y3="-2.12595"
                                 z3="-1.386435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.159908"
                                 y3="-1.623548"
                                 z3="0.682602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.808807"
                                 y3="-0.202057"
                                 z3="1.711644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.594399"
                                 y3="0.024654"
                                 z3="0.12576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 16 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.18209999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H16OS/c1-10(2)7-5-6(8(10)12)11(3,4)9(7)13/h6-7H,5H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,10,11,7,3,4,9,8,6,5,2,1/E:(1,2)(3,4)/CRV:8.3,9.3,12.1,13.1/rA:29S1O1CCCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s1s4s5;s2s3s6;s5;s5;s6;s6;s3;s4;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 5.496874 0.000000 4.066526 2.502314 0.000000 2.862303 3.643565 2.300036 0.000000 2.876595 3.457954 1.589003 2.474821 0.000000 3.824063 2.503248 2.494457 1.591095 3.037689 0.000000 3.932063 3.533959 1.559346 1.567613 2.435308 2.443020 0.000000 1.679336 4.029363 2.416290 1.520945 1.550715 2.523046 2.373596 0.000000 4.440004 1.252854 1.535722 2.416300 2.519935 1.560567 2.375032 2.885511 0.000000 3.415391 3.462293 2.641643 3.635046 1.550438 3.673455 3.840229 2.583045 2.978837 0.000000 3.403590 4.799463 2.585687 3.542056 1.557543 4.459458 3.113956 2.546827 3.907713 2.516386 0.000000 3.751780 3.106247 3.648149 2.653067 3.676199 1.546060 3.850068 2.999986 2.573204 3.777994 5.183885 0.000000 5.138683 3.130338 3.548815 2.591599 4.451901 1.555297 3.111434 3.906809 2.549217 5.173888 5.761487 2.516305 0.000000 5.007119 2.757325 1.099560 3.360636 2.266182 3.471860 2.298902 3.413865 2.220796 3.066412 2.793932 4.616993 4.343028 0.000000 3.013851 4.594213 3.356506 1.099171 3.453293 2.262060 2.299258 2.209682 3.412043 4.610333 4.335924 3.084803 2.795379 4.378928 0.000000 3.981645 4.529640 2.238075 2.240820 2.701434 3.457042 1.101603 2.659984 3.388946 4.238243 2.798470 4.764925 4.124101 2.728586 2.710673 0.000000 4.916271 3.638445 2.242650 2.244599 3.454104 2.705346 1.102228 3.385293 2.666747 4.756290 4.131878 4.240584 2.789539 2.722440 2.722716 1.787188 0.000000 4.440918 3.624208 2.939698 4.466914 2.189971 4.434178 4.343668 3.533840 3.404711 1.105298 2.730186 4.666469 5.837420 2.957145 5.500622 4.685198 5.177263 0.000000 3.722542 2.880123 2.892070 3.652184 2.223220 3.239181 4.087729 2.876203 2.621631 1.103012 3.506285 3.044652 4.693593 3.425272 4.610397 4.719424 4.869033 1.782607 0.000000 3.077921 4.495195 3.580120 4.158847 2.181768 4.384200 4.568265 2.828442 3.959886 1.104320 2.751549 4.249041 5.932998 4.055190 4.991765 4.816980 5.569476 1.795797 1.788832 0.000000 4.427750 4.899220 2.893521 4.394713 2.192243 5.094745 3.733911 3.506225 4.229858 2.721166 1.105166 5.843068 6.358402 2.683567 5.278877 3.469409 4.627051 2.466965 3.744504 3.067115 0.000000 3.055822 5.593718 3.537072 4.069760 2.184986 5.057766 3.969172 2.787647 4.698849 2.754962 1.104379 5.535504 6.447574 3.853482 4.729194 3.604050 5.039243 3.085299 3.785011 2.527792 1.797139 0.000000 3.700758 5.253302 2.799742 3.484696 2.229651 4.652056 2.802559 2.815629 4.247305 3.505152 1.103314 5.592180 5.764379 2.988619 4.114303 2.129618 3.738283 3.752238 4.400397 3.782196 1.792168 1.784653 0.000000 4.789582 2.885325 4.170008 3.588487 4.390654 2.178945 4.570362 3.982082 2.816218 4.253172 5.943303 1.104581 2.745576 4.994150 4.069178 5.571880 4.810147 4.987870 3.329010 4.812992 6.465056 6.356957 6.417818 0.000000 3.146016 3.397711 3.658533 2.901137 3.241076 2.216707 4.096766 2.650503 2.855153 3.042333 4.703108 1.102281 3.503529 4.608247 3.446668 4.880327 4.721304 4.009503 2.314430 3.323547 5.355472 4.890129 5.275124 1.788875 0.000000 3.824800 4.140009 4.484990 2.960799 4.435208 2.189293 4.365545 3.424694 3.531640 4.664248 5.849013 1.105304 2.743753 5.514364 2.990197 5.195571 4.700521 5.630133 4.010210 4.980189 6.627414 6.100896 6.150287 1.794499 1.781394 0.000000 5.197083 4.142195 4.420584 2.931633 5.105104 2.191586 3.768475 4.252651 3.511393 5.843380 6.384975 2.710357 1.105208 5.304351 2.728170 4.659026 3.496558 6.625268 5.350002 6.466097 7.102154 6.953766 6.337080 3.036664 3.739842 2.470639 0.000000 5.591352 3.473171 3.499763 2.788057 4.645329 2.232286 2.790573 4.230681 2.843242 5.588755 5.761804 3.505787 1.103426 4.139793 2.954423 3.715206 2.114175 6.148257 5.274620 6.410943 6.308090 6.556831 5.587301 3.785544 4.398111 3.756781 1.789647 0.000000 5.947113 2.880642 4.053844 3.539283 5.041057 2.185394 3.943559 4.700147 2.768112 5.517526 6.432439 2.772098 1.104634 4.704329 3.860419 5.011049 3.565706 6.077174 4.875029 6.342420 6.907587 7.150494 6.545753 2.540383 3.793503 3.124169 1.793161 1.784259 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H16OS</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-2.08803"
                                 y3="1.831548"
                                 z3="-0.17208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.095139"
                                 y3="-1.624404"
                                 z3="-1.051351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.187955"
                                 y3="-1.457913"
                                 z3="0.560017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.307417"
                                 y3="0.79581"
                                 z3="1.003443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.143258"
                                 y3="-0.884262"
                                 z3="-0.090924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.519655"
                                 y3="0.574758"
                                 z3="-0.003135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.333409"
                                 y3="-0.544751"
                                 z3="1.81562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.991946"
                                 y3="0.624977"
                                 z3="0.231597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.368429"
                                 y3="-0.953107"
                                 z3="-0.282654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.290568"
                                 y3="-1.162447"
                                 z3="-1.609071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.396747"
                                 y3="-1.461434"
                                 z3="0.63128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.463124"
                                 y3="1.406242"
                                 z3="-1.30534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.880392"
                                 y3="0.84986"
                                 z3="0.698052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.176125"
                                 y3="-2.548497"
                                 z3="0.699729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.375327"
                                 y3="1.740084"
                                 z3="1.561934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.506396"
                                 y3="-0.636335"
                                 z3="2.522634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.273155"
                                 y3="-0.69991"
                                 z3="2.370335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.398757"
                                 y3="-2.248263"
                                 z3="-1.785087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.421917"
                                 y3="-0.813924"
                                 z3="-2.192691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.191647"
                                 y3="-0.650058"
                                 z3="-1.989908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.491459"
                                 y3="-2.539538"
                                 z3="0.407417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.298486"
                                 y3="-0.940204"
                                 z3="0.264078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.354246"
                                 y3="-1.333981"
                                 z3="1.726383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.29057"
                                 y3="1.103302"
                                 z3="-1.971417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.514066"
                                 y3="1.274939"
                                 z3="-1.850383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.57091"
                                 y3="2.482203"
                                 z3="-1.076459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.004421"
                                 y3="1.936045"
                                 z3="0.860242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.975552"
                                 y3="0.341826"
                                 z3="1.672934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.702971"
                                 y3="0.496378"
                                 z3="0.051036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 16 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.18209999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H16OS/c1-10(2)7-5-6(8(10)12)11(3,4)9(7)13/h6-7H,5H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,10,11,7,3,4,9,8,6,5,2,1/E:(1,2)(3,4)/CRV:8.3,9.3,12.1,13.1/rA:29S1O1CCCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s1s4s5;s2s3s6;s5;s5;s6;s6;s3;s4;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0019621 0.6645885 0.5587265</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= 6555 NPrTT= 32198 LenC2= 6296 LenP2D= 21638.</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= 170 RedAO= T EigKep= 1.21D-03 NBF= 170</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170</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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29.</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">-900.978619891965</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-900.946774361198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.031845530767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.154417522129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.207643160931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.508848067771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.645569454359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.044726195700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.535878127929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.257479786804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.212753591104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.276113323953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018633537149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.278371534709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002258210756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.279283615509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000912080800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.279302094675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018479166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.279303740394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001645719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.279376880502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000073140108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.279377338141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000457639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.279377137154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000200987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.279377391930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000254776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.279377397968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.279377398923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.279377399242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-901.279377399255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-901.279377399</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">8.975992323893e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.044820343504e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.281409206693e+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=108248032.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      107632 IEndB=      107632 NGot=   402653184 MDV=   296905173</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   296905173 LenY=   296875832</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=  14535 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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 402652720 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=108148936.</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= 14535 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 6.89D-15 1.11D-09 XBig12= 2.13D+02 8.31D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 6.89D-15 1.11D-09 XBig12= 4.95D+01 1.43D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 6.89D-15 1.11D-09 XBig12= 1.69D-01 4.43D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 6.89D-15 1.11D-09 XBig12= 7.76D-05 8.05D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">49 vectors produced by pass 4 Test12= 6.89D-15 1.11D-09 XBig12= 4.52D-09 8.43D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 6.89D-15 1.11D-09 XBig12= 6.36D-13 6.69D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 6.89D-15 1.11D-09 XBig12= 3.36D-16 1.62D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 402 with 90 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 128.81 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">145.497 -7.509 130.688 2.156 -2.237 110.257</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">255.365 -53.269 251.572 4.783 -6.307 193.298</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">PT1561.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-22T01:17:18.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="53">-88.06274 -18.76606 -9.99223 -9.96999 -9.94385 -9.93827 -9.92929 -9.92457 -9.92100 -9.90101 -9.90022 -9.89370 -9.89276 -7.66468 -5.68638 -5.68479 -5.67383 -0.96127 -0.83131 -0.74651 -0.71305 -0.69782 -0.63643 -0.62812 -0.62414 -0.59290 -0.57643 -0.52442 -0.47641 -0.45288 -0.43403 -0.43151 -0.41370 -0.40565 -0.39245 -0.38061 -0.37586 -0.35925 -0.35347 -0.34869 -0.34559 -0.33701 -0.33180 -0.32760 -0.32202 -0.31422 -0.30982 -0.30145 -0.30102 -0.28577 -0.25139 -0.20243 -0.18591</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="117">-0.10811 -0.07380 0.07095 0.07525 0.07777 0.08339 0.09577 0.09961 0.10374 0.10567 0.11099 0.12710 0.13309 0.14063 0.14176 0.14692 0.15049 0.15538 0.16157 0.16696 0.16833 0.18506 0.18937 0.19398 0.19500 0.20139 0.21707 0.22394 0.23183 0.24500 0.25542 0.26787 0.27819 0.28668 0.29186 0.29680 0.31449 0.33108 0.33519 0.33975 0.34916 0.35532 0.36763 0.37835 0.38501 0.38947 0.40942 0.41215 0.44072 0.45130 0.46091 0.47350 0.47645 0.48872 0.49887 0.51081 0.53186 0.53797 0.54770 0.55451 0.56240 0.58832 0.61584 0.63304 0.67675 0.68717 0.72618 0.73392 0.77512 0.79612 0.80185 0.85715 0.86625 0.92033 0.92762 0.94806 0.97111 0.97658 1.02741 1.04248 1.06106 1.06770 1.08289 1.10657 1.11629 1.13261 1.15066 1.16035 1.17658 1.19101 1.19735 1.22048 1.24902 1.27908 1.28589 1.34166 1.35866 1.42193 1.42816 1.74103 5.12916 5.16512 5.19629 7.44480 22.40582 22.53120 22.56909 22.59302 22.62652 22.63975 22.64718 22.65115 22.66191 22.67052 22.68479 41.56200 191.69220</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">S O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">0.073216 -0.174671 -0.319777 -0.199124 0.322521 0.217664 -0.576814 -0.383788 0.101606 -0.727557 -0.711956 -0.738018 -0.732200 0.284046 0.291020 0.254279 0.247541 0.220368 0.240115 0.235444 0.219443 0.243189 0.223480 0.236887 0.238719 0.222062 0.223966 0.222480 0.245858</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">S O C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">0.073216 -0.174671 -0.035731 0.091896 0.322521 0.217664 -0.074995 -0.383788 0.101606 -0.031630 -0.025843 -0.040350 -0.039896</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">4.36824391e-02 -1.54777991e-01 8.97849244e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.45497410e+02 -7.50887836e+00 1.30687806e+02 2.15635375e+00 -2.23735481e+00 1.10257237e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-14.6419 -8.6949 0.0014 0.0022 0.0022 16.8888 79.2265 100.6104 145.0880</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="81">78.9525 100.5041 145.0593 152.3209 169.8598 181.0433 196.6746 209.7326 219.2863 248.4375 275.5908 303.5813 306.9560 347.9992 381.1787 409.2758 436.5582 459.0151 512.7596 589.2124 602.7774 670.2258 695.2983 730.5117 742.5432 820.9286 832.8372 905.0462 933.0138 937.5037 945.8470 949.5405 957.6503 966.5997 992.6875 1002.1177 1018.4032 1066.0252 1110.0320 1116.6338 1139.7032 1140.8142 1170.2826 1178.3892 1180.7763 1193.5812 1217.5805 1246.1793 1255.6468 1272.1361 1299.1857 1371.3728 1373.5383 1395.5267 1398.0646 1455.1488 1457.1493 1462.9993 1466.6399 1474.5508 1477.3701 1486.4178 1490.6869 1506.1585 1663.9000 2984.0886 2984.5392 2987.2962 2988.4235 3039.3070 3080.5845 3082.6106 3084.8672 3086.9357 3088.3293 3090.2921 3093.4590 3094.9891 3098.1830 3099.7920 3102.6033</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">6.4093 2.6836 1.2940 3.8915 1.2914 2.6562 1.3558 1.5205 2.1338 1.3147 3.0022 3.1476 3.2423 2.9880 3.1664 3.2265 3.4259 2.3674 3.3272 4.4316 5.1349 3.1446 4.9918 4.5166 5.0343 2.6546 2.8542 2.3411 2.4986 2.2919 1.5269 1.4782 1.7131 1.8034 1.3129 1.4035 1.5729 1.8266 2.4517 2.2595 1.5941 1.8783 3.1696 2.2667 2.4311 2.4955 2.4687 1.8525 2.0207 1.7556 2.1763 1.1745 1.1771 1.1916 1.1871 1.0515 1.0539 1.0475 1.0481 1.0570 1.0608 1.0552 1.0543 1.0811 11.1525 1.0343 1.0346 1.0353 1.0359 1.0603 1.1003 1.1001 1.0993 1.0994 1.1005 1.0995 1.0891 1.0995 1.0970 1.0950 1.1039</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0235 0.0160 0.0160 0.0532 0.0220 0.0513 0.0309 0.0394 0.0605 0.0478 0.1343 0.1709 0.1800 0.2132 0.2711 0.3184 0.3847 0.2939 0.5154 0.9065 1.0993 0.8323 1.4218 1.4201 1.6354 1.0540 1.1664 1.1298 1.2815 1.1868 0.8048 0.7853 0.9256 0.9927 0.7622 0.8304 0.9612 1.2230 1.7799 1.6599 1.2200 1.4402 2.5576 1.8545 1.9971 2.0947 2.1563 1.6950 1.8771 1.6739 2.1643 1.3014 1.3084 1.3672 1.3671 1.3119 1.3184 1.3209 1.3284 1.3541 1.3641 1.3736 1.3804 1.4450 18.1919 5.4265 5.4299 5.4433 5.4507 5.7706 6.1521 6.1593 6.1638 6.1726 6.1841 6.1866 6.1408 6.2054 6.2039 6.1989 6.2607</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">3.3002 2.2007 1.0568 0.3477 0.0857 0.8326 0.1757 2.0285 1.3257 0.3080 3.8677 0.5077 0.0893 1.6699 0.0964 1.1147 1.4660 0.4250 2.1710 1.2312 0.2714 1.5040 4.6657 1.5889 2.4259 8.6575 4.6042 1.8689 4.9019 0.6024 5.6424 3.3374 38.3407 13.7971 5.0179 1.3282 8.0605 42.7051 19.9564 19.8137 12.0429 6.4121 25.6303 41.2410 3.6136 1.8205 1.4542 1.4589 3.8472 15.5703 21.7996 10.8512 10.7401 23.7104 17.9749 4.3178 10.8004 1.2150 2.1435 7.5496 1.2505 19.4725 10.4902 27.2074 167.7614 27.1183 23.8969 23.1188 19.8588 25.0000 2.2889 3.7497 25.1728 12.5815 3.8183 40.0752 36.9368 50.6552 10.2003 10.6575 15.1206</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">16 8 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</array>
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               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
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               <property>
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                        <array dataType="xsd:double" id="a1.35" size="3">-0.000277798 0.000181286 -0.000259822</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000034514 -0.000085696 0.000093856</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000089271 0.000069179 -0.000227548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000013849 -0.000008518 0.000038046</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000031409 -0.000013244 -0.000074319</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000036589 0.000009728 -0.000100872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000032866 -0.000053240 -0.000061932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000009965 -0.000023676 -0.000038644</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000015789 0.000001247 -0.000063279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000020902 -0.000070512 0.000119472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000003998 -0.000009543 0.000007857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">-0.000000494 -0.000024786 0.000036722</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000036914 -0.000058910 0.000017070</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">-0.000056150 0.000002036 -0.000014988</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">0.000036254 0.000057904 -0.000002001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">0.000037807 0.000001232 0.000013962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">0.000015222 -0.000005458 -0.000005281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">-0.000033164 -0.000013917 0.000051763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">-0.000012916 -0.000081698 -0.000297387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">0.000005287 0.000030600 -0.000049906</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">0.000035115 0.000051249 0.000005196</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.56" size="3">0.000001194 0.000002903 -0.000014775</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.57" size="3">0.000022914 -0.000034928 -0.000021894</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.643758"
                        y3="1.95603"
                        z3="-0.747673"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.238889"
                        y3="1.202836"
                        z3="0.718586"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.293109"
                        y3="-1.031435"
                        z3="0.841782"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.420113"
                        y3="0.499367"
                        z3="-0.078139"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.467495"
                        y3="-0.443393"
                        z3="-0.056332"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.043854"
                        y3="0.153749"
                        z3="1.837082"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.994519"
                        y3="-0.98762"
                        z3="0.03347"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.03734"
                        y3="1.055247"
                        z3="-0.122781"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.577718"
                        y3="0.970644"
                        z3="-1.546784"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.778559"
                        y3="0.721977"
                        z3="0.650565"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.603264"
                        y3="-1.065994"
                        z3="-1.464961"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.836935"
                        y3="-0.566652"
                        z3="0.670573"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.460438"
                        y3="2.239223"
                        z3="1.011589"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.523811"
                        y3="-2.020261"
                        z3="1.262706"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.816272"
                        y3="-0.017328"
                        z3="2.503749"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.922485"
                        y3="0.393365"
                        z3="2.457967"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.884712"
                        y3="2.032161"
                        z3="-1.571679"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.643895"
                        y3="0.87885"
                        z3="-2.126598"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.355358"
                        y3="0.364938"
                        z3="-2.044699"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.069617"
                        y3="1.785656"
                        z3="0.578007"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.555531"
                        y3="0.105513"
                        z3="0.164829"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.741308"
                        y3="0.441472"
                        z3="1.716975"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.375564"
                        y3="-0.520037"
                        z3="-2.035559"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.661055"
                        y3="-1.030462"
                        z3="-2.035927"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.906619"
                        y3="-2.12595"
                        z3="-1.386435"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.159908"
                        y3="-1.623548"
                        z3="0.682602"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.808807"
                        y3="-0.202057"
                        z3="1.711644"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.594399"
                        y3="0.024654"
                        z3="0.12576"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.18209999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H16OS/c1-10(2)7-5-6(8(10)12)11(3,4)9(7)13/h6-7H,5H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,10,11,7,3,4,9,8,6,5,2,1/E:(1,2)(3,4)/CRV:8.3,9.3,12.1,13.1/rA:29S1O1CCCCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s1s4s5;s2s3s6;s5;s5;s6;s6;s3;s4;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
