<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000002275</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Apr-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="3.4974"
                        y3="0.0503"
                        z3="-0.0083"/>
                  <atom elementType="O" id="a2" x3="3.6396" y3="0.5758" z3="1.5340"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.6335"
                        y3="1.2171"
                        z3="-0.8769"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.4137"
                        y3="-1.0757"
                        z3="-0.1697"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.4368"
                        y3="-0.8169"
                        z3="-0.1042"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.6178"
                        y3="0.2252"
                        z3="-0.0434"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.6093"
                        y3="0.4260"
                        z3="-0.0674"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.8912"
                        y3="-0.4928"
                        z3="0.0066"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.1049"
                        y3="0.3595"
                        z3="0.1207"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.2048"
                        y3="-2.0109"
                        z3="-0.1173"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.8708"
                        y3="-0.6907"
                        z3="0.0231"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.4159"
                        y3="1.5622"
                        z3="-0.0767"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.6384"
                        y3="-1.8039"
                        z3="-0.0623"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.1111"
                        y3="1.7479"
                        z3="-0.3767"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.8567"
                        y3="2.2149"
                        z3="-0.3721"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.7182"
                        y3="-0.5664"
                        z3="-0.9200"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.4433"
                        y3="-0.0958"
                        z3="1.5339"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.3167"
                        y3="-3.4075"
                        z3="-0.1454"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.5155"
                        y3="2.5818"
                        z3="0.1222"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.5636"
                        y3="1.3475"
                        z3="-0.0153"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.3866"
                        y3="-1.6186"
                        z3="0.2575"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.3511"
                        y3="-2.6141"
                        z3="-0.0847"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.8712"
                        y3="2.4730"
                        z3="-0.6682"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.7612"
                        y3="3.2615"
                        z3="-0.6679"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.4299"
                        y3="-1.6142"
                        z3="-0.7826"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.4369"
                        y3="-0.2664"
                        z3="-1.9360"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.8121"
                        y3="-0.5275"
                        z3="-0.8606"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.9743"
                        y3="0.5529"
                        z3="2.2823"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.1291"
                        y3="-1.1260"
                        z3="1.7339"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.5263"
                        y3="-0.0532"
                        z3="1.6965"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.3946"
                        y3="-3.4564"
                        z3="-0.3192"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.1045"
                        y3="-3.9137"
                        z3="0.8021"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.1600"
                        y3="-3.9762"
                        z3="-0.9515"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.2495"
                        y3="2.2957"
                        z3="0.8689"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.0993"
                        y3="3.5073"
                        z3="0.5455"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.9675"
                        y3="2.8700"
                        z3="-0.8303"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.5487"
                        y3="-0.1179"
                        z3="2.2290"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a37" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
               </bondArray>
               <formula concise="C 15 H 18 O 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.22369999999984</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H18O3S/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)19(16,17)18/h5-9,16H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,19,18,15,14,13,11,9,12,10,7,5,8,6,2,3,4,1/E:(1,2)(17,18)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:37SOO1O1C3C3C3C3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s1s6;s7;s5;s5s7;s6;s8s10;s7;s12s14;s9;s9;s10;s12;s9;s11;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15319.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=000002275.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000002275</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 1 1 2 5 5 5 6 6 7 7 7 8 9 9 9 10 10 11 12 12 13 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">2 3 4 8 37 6 10 11 8 12 9 11 14 13 16 17 20 13 18 21 15 19 22 15 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.6356 1.461 1.4607 1.6956 0.9862 1.4839 1.3555 1.4452 1.4627 1.3526 1.5088 1.3419 1.4461 1.337 1.522 1.5228 1.0977 1.4495 1.4911 1.0872 1.4604 1.5127 1.0793 1.3385 1.0902 1.0918 1.0954 1.0961 1.0962 1.0958 1.0955 1.096 1.0929 1.095 1.0957 1.0854 1.0995 1.093</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">2 2 2 3 3 4 1 6 6 10 5 5 8 9 9 11 1 1 6 7 7 7 16 16 17 5 5 13 5 5 7 6 6 15 8 8 10 7 7 15 12 12 14 9 9 9 25 25 26 9 9 9 28 28 29 10 10 10 31 31 32 12 12 12 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">3 4 8 4 8 8 37 10 11 11 8 12 12 11 14 14 6 13 13 16 17 20 17 20 20 13 18 18 7 21 21 15 19 19 10 22 22 15 23 23 14 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">107.2136 107.2978 100.1941 119.4414 110.4432 110.3834 115.5021 106.4156 129.8132 123.1914 105.9855 125.952 128.0251 120.0289 114.1064 125.8409 131.8468 119.5211 108.3597 109.9371 110.4346 111.0434 111.2921 107.1237 106.9306 109.9969 131.2751 118.7108 127.7949 114.5337 117.6264 125.2287 123.6779 111.0256 109.2077 127.7587 123.0317 129.8696 115.149 114.978 131.4069 114.0174 114.5507 112.9601 111.3396 110.0885 108.0915 106.8453 107.2547 111.2041 112.7598 110.2217 108.0146 107.3726 107.0313 112.9453 110.4209 110.3567 107.9416 106.7911 108.2014 113.8504 110.0482 111.3309 102.2978 112.9144 105.6697</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="89">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">3 4 8 2 2 3 3 4 4 10 10 11 11 6 6 11 11 6 6 10 10 5 5 12 12 5 5 8 8 11 11 11 14 14 14 9 9 14 14 9 9 11 11 1 1 6 6 7 7 7 17 17 17 20 20 20 7 7 7 16 16 16 20 20 20 5 5 18 18 5 5 5 13 13 13 6 6 19 19 6 6 6 15 15 15 7 7 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">2 2 2 8 8 8 8 8 8 6 6 6 6 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 9 9 11 11 11 11 14 14 14 14 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 13 13 13 13 18 18 18 18 18 18 15 15 15 15 19 19 19 19 19 19 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">37 37 37 6 13 6 13 6 13 8 12 8 12 13 18 13 18 7 21 7 21 1 13 1 13 15 19 15 19 16 17 20 16 17 20 5 21 5 21 15 23 15 23 10 22 10 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 8 22 8 22 31 32 33 31 32 33 14 24 14 24 34 35 36 34 35 36 12 24 12 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">178.8892 -51.6581 63.5971 76.7645 -109.998 -36.0607 137.1767 -170.3367 2.9008 -1.2516 176.6643 170.0675 -12.0166 0.2309 178.6658 -171.8057 6.6291 16.1855 -161.2943 -173.7771 8.7431 175.6855 1.8834 -2.1727 -175.9749 -9.3877 173.88 168.0686 -8.6637 -59.8307 63.3553 -178.1992 118.496 -118.3179 0.1275 -178.8805 -1.4682 3.0037 -179.584 166.7976 -13.9113 -14.9895 164.3016 -176.4706 3.0379 -1.7736 177.7349 67.1517 -54.6911 -173.5046 -55.5298 -177.3727 63.8138 -172.0886 66.0686 -52.7449 55.7682 -65.7311 174.729 178.163 56.6637 -62.8762 -65.1602 173.3405 53.8006 0.9901 -178.5464 -177.6688 2.7947 9.271 -111.6973 128.722 -172.406 66.6257 -52.955 16.8298 -161.2203 -166.0831 15.8668 -37.6455 -151.8023 91.3795 145.2137 31.057 -85.7612 0.8869 178.9288 -178.4052 -0.3633</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">204</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 11935 NPrTT= 59792 LenC2= 10641 LenP2D= 34064.</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= 234 RedAO= T EigKep= 1.93D-04 NBF= 234</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234</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 25 out of a maximum of 204</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="105">0.00139 0.00166 0.00228 0.00432 0.00460 0.00526 0.00652 0.01074 0.01414 0.01553 0.01668 0.01701 0.01934 0.01955 0.02109 0.02144 0.02181 0.02287 0.02431 0.02856 0.03296 0.03900 0.04206 0.04993 0.05516 0.05535 0.05645 0.05653 0.05783 0.07016 0.07126 0.07282 0.07337 0.10595 0.11565 0.13767 0.15679 0.15737 0.15906 0.15992 0.15999 0.16000 0.16002 0.16002 0.16009 0.16014 0.16021 0.16034 0.16058 0.16133 0.16153 0.16420 0.16736 0.17413 0.18464 0.21042 0.21739 0.22212 0.23392 0.24107 0.24256 0.24557 0.24961 0.25134 0.25582 0.27477 0.28489 0.29775 0.30139 0.30728 0.31180 0.31720 0.32010 0.33464 0.33848 0.33928 0.33991 0.34114 0.34124 0.34142 0.34177 0.34190 0.34201 0.34371 0.34484 0.34581 0.34677 0.34731 0.34949 0.35310 0.35355 0.36269 0.36610 0.37949 0.38362 0.40418 0.49515 0.50162 0.51094 0.53927 0.55663 0.56120 0.70097 0.78362 0.90774</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.70843648D-08.</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">0.00127569 0.00000094</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000067 0.00000024</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="194">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="194">3.56525 3.06676 3.06314 3.45481 1.89259 2.85213 2.72578 2.65984 2.70454 2.69335 2.90714 2.67194 2.67674 2.69914 2.93341 2.93427 2.09375 2.65380 2.85162 2.07789 2.69353 2.86500 2.06100 2.66677 2.07931 2.07492 2.09027 2.08757 2.08896 2.08765 2.09027 2.08901 2.09216 2.09198 2.08398 2.08984 2.08113 2.08943 1.87381 1.87329 1.73304 2.05250 2.01113 1.88769 1.85469 1.89642 2.26463 2.12209 1.80481 2.20358 2.27407 2.06189 2.05875 2.16249 2.32184 2.01971 1.94091 1.95316 1.94930 1.87376 1.93676 1.87305 1.87317 1.88374 2.20846 2.19096 2.28981 1.98171 2.01163 2.17951 2.09270 2.01093 1.89851 2.16836 2.21622 2.28609 2.00589 1.99113 2.31943 1.98149 1.98227 1.94468 1.94313 1.92498 1.88217 1.87710 1.88943 1.94297 1.94360 1.92564 1.88178 1.88966 1.87789 1.95605 1.95545 1.92862 1.87368 1.87262 1.87324 1.93787 1.93965 1.94674 1.89622 1.84616 1.89395 -1.13119 1.09070 3.05331 1.22693 -1.95987 -0.76783 2.32856 -3.10497 -0.00859 0.02283 -3.08130 -3.10896 0.07009 -0.01133 3.13795 3.12143 -0.01248 -0.00385 3.12874 -3.13455 -0.00195 3.07148 -0.02642 -0.10972 3.07556 -0.07138 3.06000 3.11800 -0.03381 -1.07165 1.11177 -3.12253 2.08138 -2.01838 0.03050 3.12370 -0.00877 -0.03007 3.12065 3.12607 -0.00120 -0.00337 -3.13064 -3.08522 0.04312 0.02093 -3.13391 1.11764 -0.98432 -3.08216 -1.07270 3.10853 1.01068 -3.11423 1.06700 -1.03085 0.98869 -1.11192 3.08716 -3.10199 1.08057 -1.00352 -1.06054 3.12203 1.03793 -0.00517 -3.13304 3.12884 0.00096 1.05163 -1.05598 3.13923 -2.08098 2.09459 0.00662 0.01075 -3.12799 -3.12106 0.02339 -0.94670 -3.05950 1.10768 2.18563 0.07283 -2.04317 0.03251 -3.11194 -3.12331 0.01543</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="194">-0.00012 0.00005 0.00001 0.00004 0.00003 0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00004 -0.00004 -0.00005 0.00000 0.00003 -0.00003 -0.00001 -0.00002 0.00004 0.00000 0.00001 0.00000 0.00003 -0.00004 0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00005 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="194">-0.00043 -0.00001 -0.00005 0.00007 0.00004 -0.00007 -0.00015 0.00005 -0.00001 -0.00002 -0.00002 -0.00009 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00004 -0.00002 -0.00006 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00020 0.00025 -0.00015 0.00007 0.00011 -0.00010 0.00013 0.00000 0.00006 -0.00006 0.00004 -0.00006 0.00002 0.00002 0.00001 -0.00002 0.00008 -0.00005 -0.00004 -0.00010 0.00007 0.00002 -0.00001 0.00002 -0.00001 0.00004 -0.00004 0.00000 -0.00001 -0.00003 0.00004 0.00001 0.00004 -0.00005 -0.00003 0.00008 -0.00005 -0.00001 -0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00005 0.00000 0.00000 0.00000 0.00003 0.00002 0.00000 0.00003 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00005 -0.00001 -0.00009 0.00007 0.00000 -0.00005 0.00001 0.00008 0.00003 -0.00006 -0.00002 -0.00011 0.00001 -0.00009 0.00051 -0.00001 0.00079 0.00028 0.00069 0.00018 -0.00015 -0.00006 -0.00019 -0.00010 -0.00002 0.00008 0.00002 0.00012 0.00029 0.00013 0.00024 0.00008 -0.00023 0.00027 -0.00033 0.00017 -0.00014 -0.00020 -0.00002 -0.00008 -0.00058 -0.00061 -0.00057 -0.00072 -0.00075 -0.00070 -0.00031 -0.00014 -0.00016 0.00000 0.00008 0.00013 -0.00007 -0.00002 0.00010 0.00034 -0.00030 -0.00006 -0.00016 -0.00012 -0.00015 -0.00017 -0.00014 -0.00017 -0.00017 -0.00013 -0.00016 -0.00025 -0.00028 -0.00026 -0.00033 -0.00036 -0.00034 -0.00031 -0.00035 -0.00032 0.00019 -0.00006 0.00009 -0.00016 -0.00065 -0.00056 -0.00058 -0.00053 -0.00044 -0.00046 0.00013 -0.00001 0.00019 0.00005 -0.00060 -0.00062 -0.00066 -0.00066 -0.00067 -0.00071 0.00005 0.00020 0.00001 0.00015</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="194">-0.00073 0.00010 0.00002 0.00023 0.00006 0.00001 -0.00008 -0.00001 -0.00006 0.00000 -0.00004 -0.00005 -0.00002 0.00004 0.00003 -0.00004 0.00000 -0.00003 0.00001 -0.00002 0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00020 0.00026 -0.00009 -0.00006 0.00029 -0.00019 0.00001 -0.00001 0.00007 -0.00006 -0.00001 -0.00006 0.00007 -0.00001 0.00003 -0.00002 0.00011 -0.00015 0.00003 -0.00028 0.00024 0.00005 -0.00004 0.00006 -0.00002 0.00006 -0.00011 0.00005 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00006 0.00005 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00005 -0.00007 -0.00011 0.00000 0.00003 -0.00001 0.00007 0.00003 0.00000 0.00008 -0.00006 0.00003 0.00001 -0.00007 -0.00004 0.00001 0.00005 -0.00008 0.00009 -0.00003 -0.00009 0.00007 0.00010 0.00005 -0.00006 -0.00007 0.00054 0.00051 0.00034 0.00016 -0.00011 0.00034 0.00007 0.00034 0.00008 -0.00025 -0.00016 -0.00025 -0.00016 0.00005 0.00010 0.00005 0.00010 0.00005 -0.00009 0.00005 -0.00009 0.00009 0.00036 0.00000 0.00026 0.00018 0.00002 0.00029 0.00013 -0.00155 -0.00163 -0.00149 -0.00195 -0.00204 -0.00190 -0.00044 -0.00030 0.00000 0.00013 0.00048 0.00050 0.00005 0.00007 -0.00014 0.00015 -0.00035 -0.00005 -0.00044 -0.00035 -0.00041 -0.00052 -0.00042 -0.00048 -0.00051 -0.00041 -0.00047 -0.00037 -0.00047 -0.00040 -0.00058 -0.00069 -0.00061 -0.00055 -0.00065 -0.00058 0.00017 -0.00013 0.00012 -0.00018 -0.00047 -0.00035 -0.00036 -0.00041 -0.00029 -0.00029 -0.00007 -0.00024 0.00009 -0.00008 -0.00082 -0.00087 -0.00089 -0.00097 -0.00102 -0.00104 -0.00005 0.00012 -0.00007 0.00010</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="194">3.56452 3.06686 3.06317 3.45505 1.89265 2.85214 2.72570 2.65982 2.70448 2.69336 2.90710 2.67189 2.67671 2.69918 2.93345 2.93424 2.09375 2.65377 2.85163 2.07788 2.69354 2.86498 2.06098 2.66676 2.07931 2.07491 2.09026 2.08756 2.08896 2.08764 2.09027 2.08900 2.09216 2.09200 2.08396 2.08982 2.08112 2.08942 1.87361 1.87355 1.73295 2.05244 2.01142 1.88750 1.85470 1.89641 2.26470 2.12204 1.80481 2.20352 2.27414 2.06188 2.05878 2.16247 2.32196 2.01956 1.94094 1.95289 1.94954 1.87380 1.93672 1.87310 1.87316 1.88380 2.20835 2.19101 2.28980 1.98170 2.01165 2.17952 2.09269 2.01093 1.89845 2.16842 2.21623 2.28610 2.00590 1.99111 2.31944 1.98154 1.98220 1.94457 1.94313 1.92501 1.88215 1.87717 1.88946 1.94298 1.94368 1.92558 1.88181 1.88966 1.87782 1.95601 1.95547 1.92867 1.87360 1.87271 1.87320 1.93779 1.93972 1.94684 1.89627 1.84610 1.89388 -1.13064 1.09121 3.05366 1.22709 -1.95997 -0.76749 2.32862 -3.10463 -0.00851 0.02259 -3.08146 -3.10921 0.06993 -0.01127 3.13806 3.12148 -0.01238 -0.00381 3.12865 -3.13450 -0.00204 3.07158 -0.02607 -0.10972 3.07582 -0.07120 3.06002 3.11829 -0.03368 -1.07320 1.11015 -3.12402 2.07943 -2.02041 0.02860 3.12326 -0.00907 -0.03007 3.12078 3.12656 -0.00069 -0.00331 -3.13056 -3.08536 0.04327 0.02059 -3.13397 1.11720 -0.98466 -3.08257 -1.07321 3.10811 1.01020 -3.11474 1.06658 -1.03132 0.98832 -1.11240 3.08676 -3.10258 1.07989 -1.00414 -1.06109 3.12138 1.03736 -0.00499 -3.13317 3.12896 0.00078 1.05116 -1.05634 3.13887 -2.08139 2.09430 0.00633 0.01068 -3.12823 -3.12097 0.02330 -0.94752 -3.06037 1.10679 2.18467 0.07181 -2.04421 0.03246 -3.11182 -3.12338 0.01553</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">0.000116 0.000015 0.007126 0.001276</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.450842e-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="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 1 1 2 5 5 5 6 6 7 7 7 8 9 9 9 10 10 11 12 12 13 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">2 3 4 8 37 6 10 11 8 12 9 11 14 13 16 17 20 13 18 21 15 19 22 15 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.8866 1.6229 1.6209 1.8282 1.0015 1.5093 1.4424 1.4075 1.4312 1.4253 1.5384 1.4139 1.4165 1.4283 1.5523 1.5528 1.108 1.4043 1.509 1.0996 1.4254 1.5161 1.0906 1.4112 1.1003 1.098 1.1061 1.1047 1.1054 1.1047 1.1061 1.1055 1.1071 1.107 1.1028 1.1059 1.1013 1.1057</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">2 2 2 3 3 4 1 6 6 10 5 5 8 9 9 11 1 1 6 7 7 7 16 16 17 5 5 13 5 5 7 6 6 15 8 8 10 7 7 15 12 12 14 9 9 9 25 25 26 9 9 9 28 28 29 10 10 10 31 31 32 12 12 12 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">3 4 8 4 8 8 37 10 11 11 8 12 12 11 14 14 6 13 13 16 17 20 17 20 20 13 18 18 7 21 21 15 19 19 10 22 22 15 23 23 14 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">107.3612 107.3319 99.2961 117.5996 115.2295 108.1567 106.2662 108.657 129.7537 121.587 103.4081 126.2558 130.2947 118.1374 117.9576 123.9014 133.0319 115.7209 111.2059 111.9081 111.6869 107.3584 110.9683 107.3177 107.3249 107.9303 126.5355 125.5327 131.1965 113.5437 115.258 124.8769 119.9031 115.2176 108.7766 124.2381 126.9803 130.9833 114.9292 114.0831 132.8934 113.5307 113.5756 111.422 111.3332 110.2933 107.8402 107.55 108.2564 111.3241 111.3598 110.331 107.818 108.2694 107.5951 112.0734 112.0393 110.5015 107.3541 107.2935 107.3286 111.032 111.1338 111.5402 108.6453 105.7774 108.5153</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="88">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">3 4 8 2 2 3 3 4 4 10 10 11 11 6 6 11 11 6 6 10 10 5 5 12 12 5 5 8 8 11 11 11 14 14 14 9 9 14 14 9 9 11 11 1 1 6 6 7 7 7 17 17 17 20 20 20 7 7 7 16 16 16 20 20 20 5 5 18 18 5 5 5 13 13 13 6 6 19 19 6 6 6 15 15 15 7 7 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">2 2 2 8 8 8 8 8 8 6 6 6 6 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 9 9 11 11 11 11 14 14 14 14 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 13 13 13 13 18 18 18 18 18 18 15 15 15 15 19 19 19 19 19 19 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">37 37 37 6 13 6 13 6 13 8 12 8 12 13 18 13 18 7 21 7 21 1 13 1 13 15 19 15 19 16 17 20 16 17 20 5 21 5 21 15 23 15 23 10 22 10 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 8 22 8 22 31 32 33 31 32 33 14 24 14 24 34 35 36 34 35 36 12 24 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">-64.8123 62.4927 174.9421 70.298 -112.2921 -43.9935 133.4164 -177.9019 -0.492 1.3082 -176.5453 -178.1304 4.016 -0.6489 179.7914 178.8445 -0.7152 -0.2207 179.2637 -179.5963 -0.112 175.9831 -1.514 -6.2863 176.2166 -4.0897 175.3251 178.6482 -1.937 -61.4009 63.7 -178.908 119.2545 -115.6445 1.7475 178.9748 -0.5025 -1.7227 178.8 179.1107 -0.0687 -0.1929 -179.3723 -176.7701 2.4705 1.1994 -179.56 64.0362 -56.3971 -176.595 -61.461 178.1057 57.9077 -178.4324 61.1343 -59.0636 56.6479 -63.7086 176.8813 -177.7311 61.9124 -57.4977 -60.7643 178.8793 59.4692 -0.2959 -179.51 179.2693 0.0552 60.2541 -60.5034 179.8644 -119.2311 120.0114 0.3792 0.6159 -179.2208 -178.8234 1.34 -54.2417 -175.2963 63.4654 125.2276 4.173 -117.0653 1.8627 -178.3008 -178.9524</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.4974"
                                 y3="0.0503"
                                 z3="-0.0083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="3.6396" y3="0.5758" z3="1.5340">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.6335"
                                 y3="1.2171"
                                 z3="-0.8769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.4137"
                                 y3="-1.0757"
                                 z3="-0.1697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.4368"
                                 y3="-0.8169"
                                 z3="-0.1042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.6178"
                                 y3="0.2252"
                                 z3="-0.0434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.6093"
                                 y3="0.4260"
                                 z3="-0.0674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.8912"
                                 y3="-0.4928"
                                 z3="0.0066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.1049"
                                 y3="0.3595"
                                 z3="0.1207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.2048"
                                 y3="-2.0109"
                                 z3="-0.1173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.8708"
                                 y3="-0.6907"
                                 z3="0.0231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.4159"
                                 y3="1.5622"
                                 z3="-0.0767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.6384"
                                 y3="-1.8039"
                                 z3="-0.0623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.1111"
                                 y3="1.7479"
                                 z3="-0.3767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.8567"
                                 y3="2.2149"
                                 z3="-0.3721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.7182"
                                 y3="-0.5664"
                                 z3="-0.9200">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.4433"
                                 y3="-0.0958"
                                 z3="1.5339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.3167"
                                 y3="-3.4075"
                                 z3="-0.1454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.5155"
                                 y3="2.5818"
                                 z3="0.1222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.5636"
                                 y3="1.3475"
                                 z3="-0.0153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.3866"
                                 y3="-1.6186"
                                 z3="0.2575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.3511"
                                 y3="-2.6141"
                                 z3="-0.0847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.8712"
                                 y3="2.4730"
                                 z3="-0.6682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.7612"
                                 y3="3.2615"
                                 z3="-0.6679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.4299"
                                 y3="-1.6142"
                                 z3="-0.7826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.4369"
                                 y3="-0.2664"
                                 z3="-1.9360">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.8121"
                                 y3="-0.5275"
                                 z3="-0.8606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.9743"
                                 y3="0.5529"
                                 z3="2.2823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.1291"
                                 y3="-1.1260"
                                 z3="1.7339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.5263"
                                 y3="-0.0532"
                                 z3="1.6965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.3946"
                                 y3="-3.4564"
                                 z3="-0.3192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.1045"
                                 y3="-3.9137"
                                 z3="0.8021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.1600"
                                 y3="-3.9762"
                                 z3="-0.9515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.2495"
                                 y3="2.2957"
                                 z3="0.8689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.0993"
                                 y3="3.5073"
                                 z3="0.5455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.9675"
                                 y3="2.8700"
                                 z3="-0.8303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.5487"
                                 y3="-0.1179"
                                 z3="2.2290">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a37" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 18 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.22369999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H18O3S/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)19(16,17)18/h5-9,16H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,19,18,15,14,13,11,9,12,10,7,5,8,6,2,3,4,1/E:(1,2)(17,18)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:37SOO1O1C3C3C3C3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s1s6;s7;s5;s5s7;s6;s8s10;s7;s12s14;s9;s9;s10;s12;s9;s11;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 1.635561 0.000000 1.460962 2.494743 0.000000 1.460661 2.495852 2.523049 0.000000 4.029784 4.608725 4.615362 4.857841 0.000000 2.885120 3.426717 3.282230 4.014617 1.483863 0.000000 6.118532 6.452571 6.344579 7.182485 2.503180 3.233430 0.000000 1.695600 2.555731 2.596139 2.594968 2.353062 1.462727 4.593927 0.000000 7.609679 7.875372 7.849428 8.643534 3.858686 4.727458 1.508848 6.057446 0.000000 3.886083 4.606046 4.770006 4.311865 1.355529 2.275121 3.722920 2.272427 4.924323 0.000000 5.419192 5.852465 5.894660 6.299233 1.445160 2.652626 1.341861 3.767238 2.470556 2.463890 0.000000 3.433098 3.736252 3.333521 4.790571 2.527443 1.352568 3.231543 2.531101 4.682210 3.579561 3.211622 0.000000 2.626186 3.495132 3.710854 2.871254 2.298343 2.271393 4.797440 1.337026 6.139974 1.449511 3.682525 3.581249 0.000000 5.871357 6.172126 5.790715 7.112565 3.075018 3.142706 1.446129 4.602832 2.479980 4.422585 2.482812 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 x3="3.898409"
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                                 z3="-1.357025">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                           </atom>
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                           </atom>
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                                 id="a14"
                                 x3="-2.177645"
                                 y3="1.821504"
                                 z3="0.051196">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="-0.854089"
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                           <atom elementType="C"
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                                 x3="-4.389726"
                                 y3="0.032324"
                                 z3="-2.114367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.802463"
                                 y3="-0.543422"
                                 z3="-1.17622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.368837"
                                 y3="0.180034"
                                 z3="2.269129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.275281"
                                 y3="-1.412028"
                                 z3="1.46391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.786603"
                                 y3="-0.4662"
                                 z3="1.385677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.202808"
                                 y3="-3.584038"
                                 z3="-0.765691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.142924"
                                 y3="-3.546181"
                                 z3="1.016827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.204171"
                                 y3="-4.254671"
                                 z3="0.093627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.288464"
                                 y3="2.340121"
                                 z3="0.916227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.295479"
                                 y3="3.648229"
                                 z3="0.196912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.22536"
                                 y3="2.519205"
                                 z3="-0.837173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.837209"
                                 y3="0.976892"
                                 z3="1.505119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a37" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 18 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.22369999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H18O3S/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)19(16,17)18/h5-9,16H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,19,18,15,14,13,11,9,12,10,7,5,8,6,2,3,4,1/E:(1,2)(17,18)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:37SOO1O1C3C3C3C3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s1s6;s7;s5;s5s7;s6;s8s10;s7;s12s14;s9;s9;s10;s12;s9;s11;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 1.886648 0.000000 1.622859 2.832021 0.000000 1.620946 2.830017 2.774629 0.000000 4.126613 4.803831 4.950318 4.973185 0.000000 2.993600 3.594076 3.642247 4.200375 1.509282 0.000000 6.296054 6.692737 6.753002 7.400835 2.569420 3.305379 0.000000 1.828208 2.831276 2.916383 2.795841 2.308241 1.431180 4.617672 0.000000 7.805760 8.196680 8.264791 8.844012 3.903632 4.822922 1.538393 6.087411 0.000000 4.000326 4.872367 5.103457 4.366684 1.442422 2.398203 3.851108 2.302941 4.987727 0.000000 5.490062 6.053211 6.182443 6.379346 1.407524 2.641221 1.413932 3.692543 2.533266 2.487682 0.000000 3.611543 3.835638 3.793025 5.091145 2.617941 1.425262 3.310592 2.591913 4.820021 3.773668 3.253897 0.000000 2.765679 3.810279 4.033142 2.964079 2.302163 2.359499 4.871027 1.428325 6.171830 1.404332 3.639887 3.752101 0.000000 6.065792 6.291964 6.279846 7.392747 3.133395 3.203737 1.416468 4.633455 2.533026 4.567377 2.497951 2.600240 5.278070 0.000000 5.034678 5.159726 5.106357 6.497113 3.134399 2.527113 2.572893 3.890230 3.906340 4.525153 3.132500 1.425355 4.858796 1.411195 0.000000 8.352736 9.041658 8.740270 9.258226 4.425479 5.493489 2.560919 6.623291 1.552294 5.278073 3.108439 5.678949 6.526808 3.624675 4.905446 0.000000 8.434673 8.622412 9.127361 9.354487 4.449884 5.518146 2.557954 6.669967 1.552751 5.313098 3.124894 5.661688 6.572170 3.594068 4.867500 2.558462 0.000000 5.347062 6.217711 6.496388 5.408819 2.636151 3.867189 4.477686 3.764472 5.238155 1.509013 3.078086 5.189188 2.590837 5.506457 5.753049 5.271335 5.304820 0.000000 3.312453 3.218234 3.093202 4.928238 3.980493 2.546449 4.779263 3.114890 6.254842 4.914297 4.759992 1.516092 4.507128 3.870087 2.484264 7.132851 7.089566 6.402779 0.000000 8.368146 8.662474 8.680167 9.532183 4.705181 5.387553 2.147395 6.743217 1.107967 5.913775 3.426296 5.096694 7.005872 2.540652 3.941524 2.158964 2.159458 6.291216 6.410733 0.000000 6.197718 6.829767 7.003541 6.878022 2.103953 3.550849 2.129565 4.371828 2.633638 2.611619 1.099573 4.325039 3.968299 3.443070 4.217949 2.868199 2.894832 2.605706 5.817786 3.700213 0.000000 2.932195 4.041517 4.295123 2.505111 3.362440 3.398668 5.928578 2.232154 7.180351 2.237026 4.650588 4.749029 1.090633 6.368683 5.918888 7.455584 7.508363 2.958968 5.328746 8.050755 4.844827 0.000000 7.057591 7.194819 7.152590 8.435807 4.218427 4.270495 2.128607 5.701228 2.626414 5.643269 3.440596 3.494000 6.378297 1.100324 2.114104 3.752749 3.706236 6.506129 4.560491 2.154711 4.258038 7.468910 0.000000 5.582349 5.530549 5.424300 7.134569 4.218597 3.451092 3.468717 4.709379 4.614045 5.587173 4.200873 2.118228 5.810007 2.106309 1.097998 5.648642 5.588944 6.844759 2.536203 4.406629 5.271911 6.839707 2.299402 0.000000 8.079500 8.874434 8.598417 8.815454 4.097602 5.356821 2.865826 6.312003 2.210736 4.677998 2.878400 5.816982 5.991807 4.137969 5.291108 1.106122 2.836520 4.429764 7.309492 3.095619 2.303674 6.832018 4.506212 6.168416 0.000000 8.196803 9.019557 8.389615 9.158813 4.559558 5.436383 2.803932 6.570273 2.208536 5.477207 3.411629 5.514908 6.601401 3.575490 4.733476 1.104694 3.527417 5.639603 6.887978 2.518599 3.398451 7.539007 3.663198 5.398806 1.786773 0.000000 9.451252 10.099973 9.839106 10.344961 5.486618 6.574472 3.516411 7.712010 2.195874 6.290875 4.136636 6.712362 7.577000 4.498748 5.844131 1.105430 2.790461 6.145563 8.151836 2.489716 3.788202 8.484250 4.426981 6.503284 1.784064 1.790931 0.000000 8.344648 8.291053 9.073289 9.330759 4.605395 5.483813 2.801844 6.656115 2.208859 5.540888 3.441990 5.487991 6.684063 3.523489 4.668029 3.527195 1.104739 5.699169 6.814271 2.516573 3.441844 7.634431 3.580408 5.292420 3.860037 4.386034 3.801198 0.000000 8.161039 8.420738 9.001529 8.914390 4.119086 5.376612 2.858548 6.356520 2.210357 4.713815 2.891649 5.792810 6.037413 4.105066 5.248490 2.839349 1.106123 4.467594 7.258623 3.095562 2.334465 6.886426 4.462003 6.105718 2.669727 3.860482 3.171285 1.786559 0.000000 9.523416 9.725823 10.185477 10.430008 5.504930 6.594962 3.514805 7.751328 2.196781 6.317650 4.147523 6.699029 7.614040 4.476495 5.814597 2.787925 1.105458 6.170169 8.115706 2.493507 3.805129 8.528181 4.391314 6.454668 3.161662 3.801329 2.563109 1.791136 1.784603 0.000000 5.982911 7.028611 6.944039 6.095580 2.994206 4.318258 4.416307 4.378520 4.980432 2.181399 3.114137 5.555013 3.319351 5.553153 5.962337 4.699388 5.188266 1.107126 6.847664 6.047905 2.458123 3.718776 6.485070 7.053882 3.756013 5.005342 5.529079 5.779457 4.373653 5.946468 0.000000 6.020144 6.613079 7.248816 6.144144 2.995131 4.316125 4.429371 4.387010 5.007375 2.180903 3.125283 5.530995 3.323073 5.551138 5.942449 5.189620 4.758348 1.107030 6.800922 6.077311 2.482093 3.725973 6.484909 7.024986 4.366510 5.757760 5.961319 5.085220 3.816563 5.584451 1.783925 0.000000 5.414929 6.349705 6.657205 5.143418 3.519763 4.532876 5.557069 4.090211 6.339854 2.158458 4.148151 5.927286 2.713634 6.526465 6.650549 6.322975 6.363054 1.102794 6.998258 7.393804 3.706636 2.646652 7.551676 7.726096 5.434309 6.660139 7.173948 6.731406 5.479396 7.204948 1.779822 1.780146 0.000000 2.946199 2.298406 3.053219 4.491086 4.261703 2.825662 5.366849 3.042332 6.857394 4.993015 5.186203 2.173706 4.406105 4.578578 3.258169 7.819054 7.501215 6.476115 1.105896 7.084962 6.186529 5.107233 5.312876 3.365192 7.915105 7.688215 8.840603 7.128533 7.580325 8.561690 7.079089 6.814184 6.965072 0.000000 4.364402 4.067829 3.966608 5.982012 4.782561 3.463408 5.073703 4.194208 6.438916 5.856413 5.337800 2.171483 5.563937 3.926926 2.535438 7.403617 7.309846 7.313399 1.101284 6.406081 6.429766 6.415032 4.370724 2.103995 7.732068 7.123084 8.356806 6.957509 7.631831 8.276326 7.711921 7.640523 7.978561 1.792925 0.000000 2.961660 3.323902 2.260901 4.551085 4.356787 2.894724 5.379178 3.146330 6.861247 5.130729 5.251655 2.179904 4.550870 4.545596 3.213244 7.550961 7.815788 6.626039 1.105677 7.051534 6.270436 5.262440 5.249674 3.275278 7.672581 7.181584 8.598871 7.655343 7.937752 8.834323 7.000501 7.181334 7.130006 1.763652 1.791286 0.000000 2.370860 1.001516 3.014304 2.994541 5.774153 4.540451 7.668485 3.701222 9.179320 5.775667 7.040569 4.708146 4.620219 7.213559 6.022407 10.013146 9.619374 7.087607 3.880823 9.621205 7.813396 4.691499 8.084660 6.294444 9.846176 9.956365 11.077163 9.272000 9.420515 10.722041 7.901928 7.513894 7.129277 2.949794 4.625072 3.832338 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6544140 0.1955865 0.1629094</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= 226 226 226 226 226 MxSgAt= 37 MxSgA2= 37.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 11935 NPrTT= 59792 LenC2= 10528 LenP2D= 33464.</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= 234 RedAO= T EigKep= 1.71D-04 NBF= 234</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234</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= 226 226 226 226 226 MxSgAt= 37 MxSgA2= 37.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.00401755724</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.24611556781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.242098010565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.47932094785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.233205380037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1202.75026174551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.729059202337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.51247474634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.762213000831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.65389828957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.141423543236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.69558576316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041687473587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.70151874448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005932981315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.70208668618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000567941706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.70211582415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029137967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.70212439727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008573118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.70196733737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000157059899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.70196715286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000184514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.70196780300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000650141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.70196795556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000152567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.70196798550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.70196798856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.70196798887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.70196798894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.70196798888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000055</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">-1204.70196799</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.202228014682e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.068353287054e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.040074402059e+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=384675780.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      185700 IEndB=      185700 NGot=   939524096 MDV=   561337137</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   561337137 LenY=   561281940</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=  27495 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">-2.95741458e+00 -3.24833479e-01 9.07267511e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">16 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.064652307 -0.006270881 0.017238767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012626609 0.041999916 0.084867322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025064689 0.121103557 -0.087706271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.099485035 -0.126318199 -0.017638345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023754066 0.022768722 0.003138930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009253628 -0.014738946 0.000049303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020889951 0.047991125 -0.005050052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.052354754 0.025674794 0.000875842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002840883 -0.007834517 0.000087733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035936474 -0.049496953 0.000716485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039485469 -0.022697533 0.003179888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010287434 0.051817564 -0.001113118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031137676 -0.054010588 -0.003246594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033209254 -0.021150040 -0.002509992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043427357 0.007026422 -0.003263705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012194281 -0.002972081 -0.008216936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007118580 0.000556895 0.010295052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007811936 0.000070291 -0.001124856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010791071 0.012084619 0.008663615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002333912 0.006697088 -0.001544298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002781156 -0.006949141 -0.001575008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008009494 -0.004452547 -0.000914242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006551326 0.003167575 0.001363148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003911440 0.005368913 0.002685595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003556681 -0.005497683 0.001370905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001983840 0.000798451 -0.005581749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007335349 -0.000857772 0.000008618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002980722 0.002993259 0.004567010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003181709 -0.005755158 0.000151243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007017824 -0.000458964 0.001491339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007166800 -0.001129890 -0.000541091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000830042 -0.006087569 0.005342591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003053151 -0.004766084 -0.003405964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011190310 -0.006572642 -0.001650741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008207828 0.004025910 -0.000763023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008349929 -0.002469218 -0.002818429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001441986 -0.003658698 0.002571027</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.126318199</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.028207618</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">-1204.80936828750</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.80937683120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008543703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.80937616755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000663657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.80937689613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000728583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.80937691734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.80937692117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.80937692235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.80937692251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.80937692253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.80937692254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-1204.80937692</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.199760844419e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.951027747903e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.983316669988e+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=384675780.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      185700 IEndB=      185700 NGot=   939524096 MDV=   561337137</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   561337137 LenY=   561281940</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=  27495 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="234">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234</array>
                     <array dataType="xsd:string" dictRef="x:label" size="234">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="234">-88.310731 -18.788681 -18.770806 -18.769910 -9.955078 -9.949118 -9.948435 -9.940566 -9.939500 -9.939038 -9.938621 -9.931725 -9.928899 -9.922400 -9.920144 -9.905286 -9.900997 -9.900784 -9.887746 -7.900749 -5.920250 -5.919158 -5.918306 -0.989156 -0.903259 -0.884849 -0.826550 -0.784345 -0.758728 -0.725072 -0.701421 -0.694475 -0.664354 -0.634801 -0.631019 -0.623354 -0.589129 -0.560741 -0.536300 -0.513390 -0.492904 -0.484487 -0.460999 -0.453067 -0.433809 -0.427735 -0.406098 -0.400466 -0.394693 -0.391662 -0.386212 -0.382944 -0.379928 -0.378683 -0.363049 -0.358178 -0.355416 -0.347983 -0.340862 -0.338114 -0.334137 -0.321288 -0.317428 -0.304413 -0.303488 -0.301800 -0.274485 -0.268278 -0.261615 -0.253986 -0.243508 -0.236705 -0.228089 -0.195216 -0.117531 -0.111985 -0.092310 -0.044200 0.004986 0.017162 0.029777 0.053837 0.056563 0.060897 0.072053 0.077448 0.082102 0.094275 0.100354 0.109560 0.116220 0.124598 0.131057 0.134013 0.137935 0.144067 0.149561 0.156137 0.161089 0.162713 0.173339 0.177695 0.180983 0.185186 0.199259 0.203411 0.203743 0.211906 0.229633 0.234367 0.235269 0.240732 0.246052 0.251425 0.259257 0.270399 0.276803 0.279669 0.291711 0.300885 0.303340 0.316394 0.317650 0.320372 0.327091 0.331375 0.345733 0.350815 0.358505 0.361523 0.366636 0.369052 0.381532 0.392042 0.402110 0.403065 0.409636 0.420293 0.428996 0.432928 0.438671 0.450777 0.462399 0.471049 0.475071 0.492232 0.502331 0.520169 0.529119 0.530812 0.543560 0.557256 0.567949 0.581582 0.589380 0.596717 0.607381 0.621092 0.631615 0.639969 0.648670 0.679829 0.709721 0.718386 0.745768 0.764315 0.777110 0.791873 0.799158 0.817550 0.828890 0.839815 0.853051 0.860795 0.883396 0.896521 0.911360 0.935122 0.940073 0.941657 0.980976 0.998999 1.005226 1.027849 1.033519 1.062809 1.066491 1.071114 1.087389 1.095531 1.100546 1.108787 1.111700 1.115333 1.127758 1.138866 1.166607 1.188114 1.206229 1.219595 1.225303 1.229761 1.310315 1.325140 1.344002 1.362838 1.382079 1.419847 1.444317 1.488512 1.635856 5.050012 5.070614 5.119256 7.414439 22.280085 22.492044 22.529244 22.555595 22.588250 22.605034 22.609447 22.628338 22.642172 22.664001 22.683396 22.713651 22.758982 22.772747 22.791748 41.372331 41.431989 41.473947 191.662604</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="234">121.098380 29.119522 29.118489 29.118206 15.955428 15.951730 15.953843 15.954378 15.952515 15.952356 15.954349 15.954167 15.958500 15.953439 15.954305 15.956004 15.956980 15.957034 15.953849 18.408858 17.471720 17.477474 17.477225 2.578338 2.767079 2.866552 1.501945 1.482518 1.502430 1.634549 1.672000 1.604942 1.885196 1.682134 1.349544 1.575385 1.597304 1.785202 1.471098 1.448480 1.287126 1.652725 2.194451 1.540393 1.321282 1.274169 2.287961 1.042188 0.950414 1.470706 1.304889 1.008565 1.206162 1.084787 1.745939 1.631875 1.077573 1.344960 1.289716 1.164613 1.321785 1.128239 1.418009 1.385566 1.270563 1.191578 1.531209 1.913819 2.213590 2.178002 2.321630 1.897359 1.843340 1.371793 1.417628 3.018997 2.037780 2.823904 2.510826 2.662731 2.211124 1.657852 1.321172 1.398812 1.797083 1.237897 1.078063 1.004351 1.178193 1.208064 1.262661 1.038273 1.201281 0.971462 1.210805 1.188116 1.258302 1.168353 1.283231 0.968332 1.021003 1.087802 1.169377 0.989964 1.322012 1.356107 1.271326 1.324418 1.339610 1.388142 1.475893 1.750356 1.431068 1.475653 1.490977 1.551944 1.491917 1.529846 1.780239 1.595983 1.720221 1.389317 1.255419 1.546573 1.372978 1.915442 1.826584 2.040623 1.771971 2.221268 2.101974 2.053456 1.509575 2.065454 2.158708 1.994761 2.168795 2.026979 2.353565 1.664411 2.380552 2.416187 2.214504 1.955069 1.604670 2.559237 2.155320 1.877087 1.696907 2.287087 2.389404 2.171846 2.685292 2.196704 2.003325 2.335762 2.482797 2.470697 2.710576 2.628130 3.009415 2.707159 2.445666 2.279369 2.613436 2.486648 2.467633 2.800760 2.303010 2.343072 2.786054 2.743077 2.753719 2.794155 2.793668 2.754462 2.868257 3.153785 2.797157 2.930259 2.776923 2.956818 3.001982 2.928759 2.924074 2.604910 2.980583 2.692792 2.817688 2.706201 2.590255 2.885141 2.669191 2.859079 2.813620 2.991864 3.015016 2.937517 2.693060 2.698257 2.919495 2.829496 2.860483 3.107798 2.888926 3.509939 3.476934 2.956352 4.798157 3.005973 4.793292 13.805811 13.878256 13.869434 29.770661 57.413996 57.408797 57.413668 57.409599 57.410374 57.407486 57.397247 57.395679 57.399129 57.384042 57.392252 57.399073 57.386191 57.393598 57.394103 105.859861 105.853703 105.851199 495.447187</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.199760844419D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9141.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-10T19:42:31.000+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="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">S O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">1.171373 -0.600320 -0.521783 -0.543471 0.265236 0.376250 0.650760 -0.532228 -0.273445 0.134255 -0.595770 0.221174 -0.386623 -0.451367 -0.284565 -0.705885 -0.711230 -0.811233 -0.828913 0.224488 0.235494 0.301331 0.220155 0.221065 0.212213 0.231907 0.221600 0.232219 0.213888 0.222392 0.225246 0.236497 0.242078 0.275598 0.224319 0.287851 0.399441</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-9.94912 -9.94843 -9.94057 -9.93950 -9.93904 -9.93862 -9.93173 -9.92890 -9.92240 -9.92014 -9.90529 -9.90100 -9.90078 -9.88775 -7.90075 -5.92025 -5.91916 -5.91831 -0.98916 -0.90326 -0.88485 -0.82655 -0.78435 -0.75873 -0.72507 -0.70142 -0.69447 -0.66435 -0.63480 -0.63102 -0.62335 -0.58913 -0.56074 -0.53630 -0.51339 -0.49290 -0.48449 -0.46100 -0.45307 -0.43381 -0.42773 -0.40610 -0.40047 -0.39469 -0.39166 -0.38621 -0.38294 -0.37993 -0.37868 -0.36305 -0.35818 -0.35542 -0.34798 -0.34086 -0.33811 -0.33414 -0.32129 -0.31743 -0.30441 -0.30349 -0.30180 -0.27449 -0.26828 -0.26161 -0.25399 -0.24351 -0.23670 -0.22809 -0.19522</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="160">-0.11753 -0.11199 -0.09231 -0.04420 0.00499 0.01716 0.02978 0.05384 0.05656 0.06090 0.07205 0.07745 0.08210 0.09428 0.10035 0.10956 0.11622 0.12460 0.13106 0.13401 0.13793 0.14407 0.14956 0.15614 0.16109 0.16271 0.17334 0.17770 0.18098 0.18519 0.19926 0.20341 0.20374 0.21191 0.22963 0.23437 0.23527 0.24073 0.24605 0.25143 0.25926 0.27040 0.27680 0.27967 0.29171 0.30088 0.30334 0.31639 0.31765 0.32037 0.32709 0.33138 0.34573 0.35082 0.35851 0.36152 0.36664 0.36905 0.38153 0.39204 0.40211 0.40306 0.40964 0.42029 0.42900 0.43293 0.43867 0.45078 0.46240 0.47105 0.47507 0.49223 0.50233 0.52017 0.52912 0.53081 0.54356 0.55726 0.56795 0.58158 0.58938 0.59672 0.60738 0.62109 0.63162 0.63997 0.64867 0.67983 0.70972 0.71839 0.74577 0.76431 0.77711 0.79187 0.79916 0.81755 0.82889 0.83981 0.85305 0.86079 0.88340 0.89652 0.91136 0.93512 0.94007 0.94166 0.98098 0.99900 1.00523 1.02785 1.03352 1.06281 1.06649 1.07111 1.08739 1.09553 1.10055 1.10879 1.11170 1.11533 1.12776 1.13887 1.16661 1.18811 1.20623 1.21960 1.22530 1.22976 1.31031 1.32514 1.34400 1.36284 1.38208 1.41985 1.44432 1.48851 1.63586 5.05001 5.07061 5.11926 7.41444 22.28009 22.49204 22.52924 22.55560 22.58825 22.60503 22.60945 22.62834 22.64217 22.66400 22.68340 22.71365 22.75898 22.77275 22.79175 41.37233 41.43199 41.47395 191.66260</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="234">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                        <array dataType="xsd:double" dictRef="x:charge" size="37">0.958478 -0.572987 -0.510893 -0.513987 0.258718 0.433994 0.656754 -0.440346 -0.273560 0.203692 -0.570960 0.350504 -0.441202 -0.435566 -0.421514 -0.690337 -0.688950 -0.826630 -0.856340 0.214014 0.237830 0.301903 0.213633 0.203729 0.210106 0.231382 0.220839 0.230689 0.210968 0.220722 0.232161 0.233215 0.249046 0.286019 0.222346 0.288990 0.373540</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.90319827e+00 3.18171810e-01 5.99005134e-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">-7.3792 0.8087 1.5225</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.5779</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-125.1247 -110.1870 -128.8506</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.7478 8.9422 2.1572</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.7373 11.2005 -7.4632 4.7478 8.9422 2.1572</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-157.9455 16.0027 -4.2445 -34.3627 45.4285 53.1538 -27.1885 0.7740 3.9847 11.2997</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6337.0007 -1762.3250 -479.9660 132.5623 359.7552 -82.2339 -0.9363 81.8541 -0.1424 -1428.1151 -1197.1089 -416.6115 56.0711 41.7157 -23.2804</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">-1204.8093769</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.607E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.401E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.7785819,8.3272683,-5.5486864,3.5298778,6.6483273,1.6038207</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H18O3S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.9031983 0.3181718 0.5990051</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="3.58829426"
                        y3="-0.04023892"
                        z3="-0.23460412">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000038278 0.000033377 0.000142341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000057995 -0.000040705 -0.000081944</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000034443 0.000040128 -0.000024998</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000007519 -0.000011636 -0.000005203</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000047004 0.000014371 0.000011899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000047158 -0.000010520 -0.000011951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000004689 0.000014074 -0.000009775</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000077160 0.000014394 -0.000001857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000014301 0.000009431 0.000023592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000061973 0.000008442 0.000001697</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000011205 -0.000025614 0.000016214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000013690 0.000003514 -0.000010211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000010036 -0.000045774 0.000000556</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000009925 -0.000021125 -0.000013568</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000024651 0.000005745 0.000001030</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000004629 -0.000003183 -0.000017497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000003552 -0.000000804 -0.000011006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000006944 0.000004589 -0.000016608</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000226 -0.000021504 0.000024697</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000001504 -0.000002006 0.000006003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000003726 0.000002824 0.000000810</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002660 0.000006607 -0.000004759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001762 0.000001158 0.000000649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000010419 -0.000002530 0.000010594</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000007621 0.000002722 0.000000526</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000152 0.000000380 0.000000766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000628 0.000000676 -0.000000836</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000825 -0.000003597 -0.000004428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000009146 -0.000004532 -0.000002000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000002198 -0.000002006 -0.000004651</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000004606 0.000008639 0.000000692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000003505 -0.000002200 0.000001376</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000002969 -0.000000180 0.000003892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000012343 0.000007662 -0.000007707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000003439 0.000006913 -0.000005259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000001354 0.000014041 0.000005124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000031904 -0.000001772 -0.000018202</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.86214311"
                        y3="0.75386149"
                        z3="1.45473071"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.89840891"
                        y3="1.0901023"
                        z3="-1.3570249"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.46753524"
                        y3="-1.40135538"
                        z3="-0.27660858"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.45870406"
                        y3="-0.79828725"
                        z3="0.04125901"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.618027"
                        y3="0.25806955"
                        z3="-0.01062993"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.6780463"
                        y3="0.49638548"
                        z3="0.0574608"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.82840549"
                        y3="-0.50397283"
                        z3="-0.06114703"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.20402687"
                        y3="0.30175041"
                        z3="0.06979279"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.16899211"
                        y3="-2.09694208"
                        z3="0.04991344"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.85877097"
                        y3="-0.65595777"
                        z3="0.06731734"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.41804106"
                        y3="1.66847179"
                        z3="0.03565824"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.55901569"
                        y3="-1.90567077"
                        z3="-0.00838877"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.17764516"
                        y3="1.82150423"
                        z3="0.05119602"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.85408868"
                        y3="2.31103645"
                        z3="0.05646984"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.69936298"
                        y3="-0.47189206"
                        z3="-1.18150083"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.68396271"
                        y3="-0.38797829"
                        z3="1.37553797"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.53105803"
                        y3="-3.43276172"
                        z3="0.10125505"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.61316943"
                        y3="2.60026577"
                        z3="0.07998148"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.6659155"
                        y3="1.30839137"
                        z3="0.03940002"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.3972975"
                        y3="-1.61430912"
                        z3="0.09205472"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.32755221"
                        y3="-2.67931627"
                        z3="-0.02587068"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.94724527"
                        y3="2.60789917"
                        z3="0.05466132"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.7913028"
                        y3="3.40701097"
                        z3="0.07879144"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.29839907"
                        y3="-1.50253195"
                        z3="-1.20418265"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.38972557"
                        y3="0.03232402"
                        z3="-2.11436733"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.80246333"
                        y3="-0.54342215"
                        z3="-1.17621987"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.36883741"
                        y3="0.18003415"
                        z3="2.2691294"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.27528058"
                        y3="-1.41202795"
                        z3="1.46391014"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.7866032"
                        y3="-0.4662001"
                        z3="1.38567651"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.20280757"
                        y3="-3.58403835"
                        z3="-0.76569082"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.14292372"
                        y3="-3.54618079"
                        z3="1.01682717"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.20417136"
                        y3="-4.25467051"
                        z3="0.0936275"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.28846431"
                        y3="2.34012133"
                        z3="0.91622737"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.29547875"
                        y3="3.64822867"
                        z3="0.19691185"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.22535983"
                        y3="2.51920478"
                        z3="-0.83717347"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.83720853"
                        y3="0.97689232"
                        z3="1.50511884"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a37" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.22369999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H18O3S/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)19(16,17)18/h5-9,16H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,19,18,15,14,13,11,9,12,10,7,5,8,6,2,3,4,1/E:(1,2)(17,18)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:37SOO1O1C3C3C3C3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s1s6;s7;s5;s5s7;s6;s8s10;s7;s12s14;s9;s9;s10;s12;s9;s11;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000002275</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H18O3S)]</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="3.58829"
                        y3="-0.04024"
                        z3="-0.2346"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.86214"
                        y3="0.75386"
                        z3="1.45473"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.89841"
                        y3="1.0901"
                        z3="-1.35703"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.46753"
                        y3="-1.40136"
                        z3="-0.27661"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.4587"
                        y3="-0.79829"
                        z3="0.04126"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.61803"
                        y3="0.25807"
                        z3="-0.01063"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.67805"
                        y3="0.49639"
                        z3="0.05746"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.82841"
                        y3="-0.50397"
                        z3="-0.06115"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.20403"
                        y3="0.30175"
                        z3="0.06979"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.16899"
                        y3="-2.09694"
                        z3="0.04991"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.85877"
                        y3="-0.65596"
                        z3="0.06732"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.41804"
                        y3="1.66847"
                        z3="0.03566"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.55902"
                        y3="-1.90567"
                        z3="-0.00839"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.17765"
                        y3="1.8215"
                        z3="0.0512"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.85409"
                        y3="2.31104"
                        z3="0.05647"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.69936"
                        y3="-0.47189"
                        z3="-1.1815"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.68396"
                        y3="-0.38798"
                        z3="1.37554"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.53106"
                        y3="-3.43276"
                        z3="0.10126"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.61317"
                        y3="2.60027"
                        z3="0.07998"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.66592"
                        y3="1.30839"
                        z3="0.0394"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.3973"
                        y3="-1.61431"
                        z3="0.09206"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.32755"
                        y3="-2.67932"
                        z3="-0.02587"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.94725"
                        y3="2.6079"
                        z3="0.05466"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.7913"
                        y3="3.40701"
                        z3="0.07879"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.2984"
                        y3="-1.50253"
                        z3="-1.20418"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.38973"
                        y3="0.03232"
                        z3="-2.11437"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.80246"
                        y3="-0.54342"
                        z3="-1.17622"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.36884"
                        y3="0.18003"
                        z3="2.26913"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.27528"
                        y3="-1.41203"
                        z3="1.46391"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.7866"
                        y3="-0.4662"
                        z3="1.38568"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.20281"
                        y3="-3.58404"
                        z3="-0.76569"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.14292"
                        y3="-3.54618"
                        z3="1.01683"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.20417"
                        y3="-4.25467"
                        z3="0.09363"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.28846"
                        y3="2.34012"
                        z3="0.91623"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.29548"
                        y3="3.64823"
                        z3="0.19691"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.22536"
                        y3="2.51921"
                        z3="-0.83717"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.83721"
                        y3="0.97689"
                        z3="1.50512"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a37" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
               </bondArray>
               <formula concise="C 15 H 18 O 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.22369999999984</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H18O3S/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)19(16,17)18/h5-9,16H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,19,18,15,14,13,11,9,12,10,7,5,8,6,2,3,4,1/E:(1,2)(17,18)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:37SOO1O1C3C3C3C3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s1s6;s7;s5;s5s7;s6;s8s10;s7;s12s14;s9;s9;s10;s12;s9;s11;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16505.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=000002275-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000002275</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000171 0.000039 0.077803 0.018422</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.126872e-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">1563.1408828431</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">234</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">540</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">234</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">74</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">74</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="3.588294"
                                 y3="-0.040239"
                                 z3="-0.234604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.862143"
                                 y3="0.753861"
                                 z3="1.454731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.898409"
                                 y3="1.090102"
                                 z3="-1.357025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.467535"
                                 y3="-1.401355"
                                 z3="-0.276609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.458704"
                                 y3="-0.798287"
                                 z3="0.041259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.618027"
                                 y3="0.25807"
                                 z3="-0.01063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.678046"
                                 y3="0.496385"
                                 z3="0.057461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.828405"
                                 y3="-0.503973"
                                 z3="-0.061147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.204027"
                                 y3="0.30175"
                                 z3="0.069793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.168992"
                                 y3="-2.096942"
                                 z3="0.049913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.858771"
                                 y3="-0.655958"
                                 z3="0.067317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.418041"
                                 y3="1.668472"
                                 z3="0.035658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.559016"
                                 y3="-1.905671"
                                 z3="-0.008389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.177645"
                                 y3="1.821504"
                                 z3="0.051196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.854089"
                                 y3="2.311036"
                                 z3="0.05647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.699363"
                                 y3="-0.471892"
                                 z3="-1.181501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.683963"
                                 y3="-0.387978"
                                 z3="1.375538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.531058"
                                 y3="-3.432762"
                                 z3="0.101255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.613169"
                                 y3="2.600266"
                                 z3="0.079981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.665916"
                                 y3="1.308391"
                                 z3="0.0394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.397297"
                                 y3="-1.614309"
                                 z3="0.092055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.327552"
                                 y3="-2.679316"
                                 z3="-0.025871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.947245"
                                 y3="2.607899"
                                 z3="0.054661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.791303"
                                 y3="3.407011"
                                 z3="0.078791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.298399"
                                 y3="-1.502532"
                                 z3="-1.204183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.389726"
                                 y3="0.032324"
                                 z3="-2.114367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.802463"
                                 y3="-0.543422"
                                 z3="-1.17622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.368837"
                                 y3="0.180034"
                                 z3="2.269129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.275281"
                                 y3="-1.412028"
                                 z3="1.46391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.786603"
                                 y3="-0.4662"
                                 z3="1.385677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.202808"
                                 y3="-3.584038"
                                 z3="-0.765691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.142924"
                                 y3="-3.546181"
                                 z3="1.016827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.204171"
                                 y3="-4.254671"
                                 z3="0.093627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.288464"
                                 y3="2.340121"
                                 z3="0.916227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.295479"
                                 y3="3.648229"
                                 z3="0.196912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.22536"
                                 y3="2.519205"
                                 z3="-0.837173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.837209"
                                 y3="0.976892"
                                 z3="1.505119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a37" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 18 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.22369999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H18O3S/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)19(16,17)18/h5-9,16H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,19,18,15,14,13,11,9,12,10,7,5,8,6,2,3,4,1/E:(1,2)(17,18)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:37SOO1O1C3C3C3C3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s1s6;s7;s5;s5s7;s6;s8s10;s7;s12s14;s9;s9;s10;s12;s9;s11;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 1.886648 0.000000 1.622859 2.832021 0.000000 1.620946 2.830017 2.774628 0.000000 4.126612 4.803830 4.950318 4.973184 0.000000 2.993600 3.594076 3.642247 4.200375 1.509282 0.000000 6.296053 6.692737 6.753002 7.400834 2.569420 3.305379 0.000000 1.828208 2.831276 2.916383 2.795841 2.308241 1.431180 4.617671 0.000000 7.805759 8.196680 8.264791 8.844012 3.903632 4.822922 1.538393 6.087411 0.000000 4.000325 4.872367 5.103457 4.366684 1.442422 2.398203 3.851107 2.302941 4.987726 0.000000 5.490062 6.053211 6.182443 6.379346 1.407524 2.641222 1.413932 3.692542 2.533266 2.487682 0.000000 3.611542 3.835638 3.793025 5.091144 2.617941 1.425262 3.310592 2.591913 4.820021 3.773668 3.253898 0.000000 2.765679 3.810279 4.033142 2.964078 2.302164 2.359500 4.871027 1.428325 6.171830 1.404333 3.639888 3.752101 0.000000 6.065791 6.291964 6.279846 7.392746 3.133395 3.203737 1.416468 4.633455 2.533026 4.567376 2.497951 2.600240 5.278070 0.000000 5.034678 5.159726 5.106357 6.497112 3.134398 2.527112 2.572893 3.890229 3.906340 4.525153 3.132500 1.425355 4.858796 1.411194 0.000000 8.352736 9.041658 8.740270 9.258226 4.425479 5.493489 2.560920 6.623291 1.552294 5.278072 3.108438 5.678949 6.526808 3.624675 4.905445 0.000000 8.434673 8.622412 9.127362 9.354488 4.449884 5.518146 2.557954 6.669967 1.552750 5.313098 3.124894 5.661688 6.572171 3.594068 4.867500 2.558462 0.000000 5.347062 6.217711 6.496388 5.408819 2.636151 3.867190 4.477686 3.764471 5.238155 1.509013 3.078086 5.189189 2.590837 5.506457 5.753049 5.271336 5.304821 0.000000 3.312454 3.218234 3.093203 4.928238 3.980492 2.546449 4.779262 3.114891 6.254842 4.914297 4.759992 1.516092 4.507129 3.870087 2.484264 7.132850 7.089566 6.402780 0.000000 8.368146 8.662474 8.680168 9.532183 4.705181 5.387553 2.147395 6.743217 1.107967 5.913775 3.426297 5.096694 7.005873 2.540653 3.941524 2.158964 2.159458 6.291217 6.410733 0.000000 6.197717 6.829766 7.003541 6.878022 2.103952 3.550849 2.129565 4.371827 2.633638 2.611618 1.099572 4.325039 3.968299 3.443069 4.217949 2.868200 2.894833 2.605706 5.817785 3.700214 0.000000 2.932195 4.041517 4.295122 2.505111 3.362439 3.398668 5.928578 2.232154 7.180350 2.237026 4.650587 4.749029 1.090633 6.368683 5.918888 7.455584 7.508363 2.958968 5.328746 8.050755 4.844827 0.000000 7.057590 7.194819 7.152590 8.435806 4.218426 4.270495 2.128607 5.701227 2.626415 5.643269 3.440596 3.494000 6.378297 1.100324 2.114103 3.752749 3.706236 6.506129 4.560491 2.154712 4.258037 7.468910 0.000000 5.582349 5.530549 5.424300 7.134569 4.218597 3.451092 3.468717 4.709379 4.614045 5.587173 4.200873 2.118228 5.810008 2.106309 1.097999 5.648642 5.588944 6.844759 2.536203 4.406629 5.271911 6.839707 2.299402 0.000000 8.079499 8.874434 8.598417 8.815454 4.097602 5.356821 2.865826 6.312003 2.210736 4.677998 2.878400 5.816982 5.991807 4.137969 5.291107 1.106122 2.836521 4.429765 7.309491 3.095619 2.303674 6.832018 4.506212 6.168416 0.000000 8.196803 9.019558 8.389615 9.158813 4.559558 5.436383 2.803933 6.570272 2.208536 5.477207 3.411629 5.514908 6.601401 3.575490 4.733476 1.104694 3.527416 5.639603 6.887978 2.518599 3.398451 7.539007 3.663198 5.398806 1.786773 0.000000 9.451251 10.099973 9.839106 10.344961 5.486617 6.574472 3.516411 7.712009 2.195874 6.290874 4.136636 6.712361 7.577000 4.498748 5.844130 1.105429 2.790461 6.145563 8.151835 2.489715 3.788202 8.484250 4.426981 6.503284 1.784063 1.790930 0.000000 8.344647 8.291053 9.073289 9.330758 4.605394 5.483813 2.801844 6.656114 2.208859 5.540887 3.441989 5.487991 6.684063 3.523489 4.668028 3.527195 1.104738 5.699168 6.814271 2.516572 3.441844 7.634431 3.580408 5.292420 3.860037 4.386034 3.801197 0.000000 8.161040 8.420738 9.001530 8.914390 4.119087 5.376612 2.858548 6.356520 2.210356 4.713816 2.891649 5.792811 6.037414 4.105066 5.248490 2.839349 1.106123 4.467594 7.258623 3.095562 2.334465 6.886426 4.462004 6.105718 2.669728 3.860481 3.171285 1.786559 0.000000 9.523416 9.725822 10.185477 10.430007 5.504930 6.594962 3.514805 7.751327 2.196781 6.317650 4.147523 6.699029 7.614041 4.476495 5.814596 2.787925 1.105458 6.170169 8.115706 2.493506 3.805129 8.528180 4.391314 6.454668 3.161663 3.801329 2.563110 1.791135 1.784602 0.000000 5.982911 7.028611 6.944039 6.095580 2.994206 4.318258 4.416306 4.378520 4.980431 2.181399 3.114136 5.555013 3.319351 5.553152 5.962336 4.699388 5.188266 1.107126 6.847664 6.047905 2.458122 3.718776 6.485069 7.053882 3.756012 5.005342 5.529078 5.779456 4.373653 5.946467 0.000000 6.020144 6.613079 7.248816 6.144144 2.995131 4.316126 4.429370 4.387010 5.007374 2.180903 3.125283 5.530995 3.323074 5.551138 5.942449 5.189620 4.758348 1.107030 6.800922 6.077311 2.482093 3.725973 6.484909 7.024986 4.366510 5.757760 5.961319 5.085219 3.816563 5.584451 1.783925 0.000000 5.414929 6.349705 6.657205 5.143419 3.519764 4.532877 5.557069 4.090211 6.339854 2.158458 4.148151 5.927286 2.713635 6.526465 6.650549 6.322975 6.363055 1.102794 6.998259 7.393805 3.706636 2.646653 7.551676 7.726096 5.434309 6.660139 7.173948 6.731405 5.479396 7.204948 1.779822 1.780146 0.000000 2.946198 2.298407 3.053219 4.491086 4.261702 2.825661 5.366849 3.042332 6.857394 4.993014 5.186202 2.173706 4.406105 4.578577 3.258169 7.819054 7.501215 6.476115 1.105896 7.084962 6.186528 5.107233 5.312876 3.365192 7.915105 7.688215 8.840603 7.128533 7.580325 8.561690 7.079088 6.814183 6.965072 0.000000 4.364402 4.067830 3.966608 5.982011 4.782561 3.463408 5.073704 4.194209 6.438917 5.856413 5.337800 2.171483 5.563938 3.926926 2.535439 7.403617 7.309846 7.313400 1.101284 6.406082 6.429766 6.415032 4.370724 2.103996 7.732068 7.123085 8.356806 6.957509 7.631831 8.276326 7.711921 7.640524 7.978562 1.792925 0.000000 2.961660 3.323902 2.260901 4.551085 4.356787 2.894724 5.379178 3.146330 6.861247 5.130729 5.251656 2.179904 4.550871 4.545596 3.213244 7.550961 7.815788 6.626039 1.105676 7.051534 6.270435 5.262440 5.249674 3.275278 7.672581 7.181585 8.598871 7.655342 7.937752 8.834323 7.000501 7.181334 7.130006 1.763651 1.791286 0.000000 2.370861 1.001517 3.014304 2.994540 5.774153 4.540451 7.668485 3.701223 9.179321 5.775667 7.040570 4.708147 4.620219 7.213559 6.022408 10.013147 9.619375 7.087607 3.880824 9.621206 7.813396 4.691499 8.084661 6.294445 9.846177 9.956366 11.077164 9.272000 9.420515 10.722041 7.901928 7.513894 7.129278 2.949795 4.625073 3.832338 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H18O3S</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="-3.38339"
                                 y3="0.117788"
                                 z3="-0.175719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.645833"
                                 y3="-0.684352"
                                 z3="1.511627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.752665"
                                 y3="-0.991014"
                                 z3="-1.301714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.220261"
                                 y3="1.505956"
                                 z3="-0.185894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.690336"
                                 y3="0.746734"
                                 z3="0.019507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.419819"
                                 y3="-0.275034"
                                 z3="-0.018953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.867873"
                                 y3="-0.616463"
                                 z3="-0.024523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.606536"
                                 y3="0.524771"
                                 z3="-0.036085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.399117"
                                 y3="-0.469537"
                                 z3="-0.043426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.103955"
                                 y3="2.064139"
                                 z3="0.053941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.085494"
                                 y3="0.560656"
                                 z3="0.013891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.263168"
                                 y3="-1.691369"
                                 z3="0.009756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.292306"
                                 y3="1.916807"
                                 z3="0.023974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.32619"
                                 y3="-1.925241"
                                 z3="-0.032378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.988364"
                                 y3="-2.373381"
                                 z3="-0.003026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.891603"
                                 y3="0.30086"
                                 z3="-1.297844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.928205"
                                 y3="0.19176"
                                 z3="1.258029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.846442"
                                 y3="3.376946"
                                 z3="0.102636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.485678"
                                 y3="-2.585924"
                                 z3="0.071215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.828493"
                                 y3="-1.489706"
                                 z3="-0.093262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.654181"
                                 y3="1.50149"
                                 z3="0.035948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.036429"
                                 y3="2.714127"
                                 z3="0.030405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.070677"
                                 y3="-2.735196"
                                 z3="-0.052965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.891769"
                                 y3="-3.467041"
                                 z3="0.010366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.522727"
                                 y3="1.343652"
                                 z3="-1.302163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.546468"
                                 y3="-0.184073"
                                 z3="-2.228473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.996263"
                                 y3="0.337975"
                                 z3="-1.31579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.6146"
                                 y3="-0.375128"
                                 z3="2.152868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.553782"
                                 y3="1.22709"
                                 z3="1.364838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.032719"
                                 y3="0.23553"
                                 z3="1.245012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.503929"
                                 y3="3.515956"
                                 z3="-0.777201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.480978"
                                 y3="3.462061"
                                 z3="1.005762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.137324"
                                 y3="4.221369"
                                 z3="0.11865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.134476"
                                 y3="-2.313314"
                                 z3="0.924298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.198545"
                                 y3="-3.644387"
                                 z3="0.171399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.11448"
                                 y3="-2.476637"
                                 z3="-0.83166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.626107"
                                 y3="-0.877431"
                                 z3="1.581032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a37" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 18 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.22369999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H18O3S/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)19(16,17)18/h5-9,16H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,19,18,15,14,13,11,9,12,10,7,5,8,6,2,3,4,1/E:(1,2)(17,18)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:37SOO1O1C3C3C3C3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s1s6;s7;s5;s5s7;s6;s8s10;s7;s12s14;s9;s9;s10;s12;s9;s11;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6544140 0.1955866 0.1629094</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= 11935 NPrTT= 59792 LenC2= 10528 LenP2D= 33464.</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= 234 RedAO= T EigKep= 1.71D-04 NBF= 234</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234</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= 226 226 226 226 226 MxSgAt= 37 MxSgA2= 37.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.08665816826</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.30609138306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.219433214796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.93737988763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.368711495430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.91078248487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.026597402753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.91095292078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000170435908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.43338513963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">11.477567781148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1203.09987350770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-10.666488368065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1201.96796408763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.131909420064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.71660304135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.748638953716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.75638461949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039781578143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.79198733656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035602717068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.80405938063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012072044068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.80759489956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003535518932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.80932176621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001726866647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.80935458812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032821906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.80937338083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018792714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.80937538321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002002383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.80937555981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000176600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.80937563187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000072062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.80937564073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.80937564181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.80937564195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1204.80937564196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-1204.80937564</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.199760902468e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.951027892662e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.983316731709e+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=384676168.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      186088 IEndB=      186088 NGot=   939524096 MDV=   561336749</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   561336749 LenY=   561281552</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=  27495 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523488 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=384501002.</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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 1.14D+03 1.92D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 3.45D+02 3.56D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 1.48D+00 1.75D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 1.30D-03 5.03D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">73 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 1.25D-07 2.29D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 7.64D-12 2.95D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 5.89D-15 7.73D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 534 with 114 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 224.53 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">322.157 -14.672 230.005 -0.932 0.609 121.428</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">669.621 -109.018 594.807 8.505 11.997 248.986</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">PT3199.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-10T19:56:16.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-88.31072 -18.78868 -18.77080 -18.76991 -9.95508 -9.94911 -9.94843 -9.94056 -9.93950 -9.93903 -9.93863 -9.93173 -9.92890 -9.92240 -9.92014 -9.90529 -9.90100 -9.90078 -9.88775 -7.90074 -5.92024 -5.91915 -5.91830 -0.98916 -0.90326 -0.88485 -0.82655 -0.78435 -0.75873 -0.72507 -0.70142 -0.69447 -0.66435 -0.63480 -0.63102 -0.62335 -0.58913 -0.56074 -0.53630 -0.51339 -0.49290 -0.48449 -0.46100 -0.45307 -0.43381 -0.42774 -0.40610 -0.40047 -0.39469 -0.39166 -0.38621 -0.38294 -0.37993 -0.37868 -0.36305 -0.35818 -0.35542 -0.34798 -0.34086 -0.33811 -0.33414 -0.32129 -0.31743 -0.30441 -0.30349 -0.30180 -0.27448 -0.26828 -0.26161 -0.25398 -0.24351 -0.23670 -0.22809 -0.19522</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="160">-0.11753 -0.11199 -0.09231 -0.04420 0.00499 0.01716 0.02978 0.05384 0.05656 0.06090 0.07205 0.07744 0.08210 0.09428 0.10035 0.10956 0.11622 0.12460 0.13106 0.13402 0.13794 0.14407 0.14956 0.15614 0.16109 0.16272 0.17334 0.17770 0.18099 0.18518 0.19926 0.20341 0.20374 0.21191 0.22963 0.23437 0.23527 0.24073 0.24605 0.25143 0.25926 0.27040 0.27679 0.27967 0.29171 0.30089 0.30334 0.31639 0.31764 0.32038 0.32707 0.33137 0.34575 0.35082 0.35850 0.36153 0.36663 0.36905 0.38155 0.39205 0.40211 0.40307 0.40964 0.42030 0.42900 0.43293 0.43868 0.45078 0.46240 0.47106 0.47509 0.49223 0.50233 0.52016 0.52913 0.53082 0.54356 0.55726 0.56795 0.58158 0.58939 0.59672 0.60738 0.62109 0.63160 0.63996 0.64867 0.67982 0.70972 0.71839 0.74577 0.76431 0.77711 0.79187 0.79915 0.81756 0.82889 0.83983 0.85305 0.86080 0.88340 0.89652 0.91136 0.93512 0.94008 0.94165 0.98096 0.99900 1.00522 1.02786 1.03352 1.06281 1.06649 1.07112 1.08739 1.09553 1.10055 1.10878 1.11170 1.11534 1.12776 1.13888 1.16661 1.18811 1.20623 1.21960 1.22531 1.22976 1.31032 1.32514 1.34400 1.36283 1.38208 1.41985 1.44432 1.48851 1.63586 5.05002 5.07063 5.11927 7.41445 22.28008 22.49204 22.52924 22.55559 22.58825 22.60503 22.60945 22.62834 22.64217 22.66400 22.68339 22.71365 22.75898 22.77275 22.79175 41.37233 41.43199 41.47395 191.66261</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">S O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">0.958497 -0.573001 -0.510901 -0.514008 0.258795 0.433929 0.656671 -0.440306 -0.273580 0.203670 -0.570854 0.350448 -0.441141 -0.435607 -0.421564 -0.690296 -0.688931 -0.826613 -0.856316 0.214016 0.237831 0.301887 0.213641 0.203752 0.210102 0.231376 0.220829 0.230690 0.210965 0.220721 0.232162 0.233211 0.249041 0.286018 0.222343 0.288985 0.373540</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">S O O O C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">0.958497 -0.199461 -0.510901 -0.514008 0.258795 0.433929 0.656671 -0.440306 -0.059565 0.203670 -0.333023 0.350448 -0.139254 -0.221966 -0.217813 -0.027989 -0.026556 -0.112199 -0.058971</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.90390393e+00 -4.14399206e-01 5.33058763e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.22157451e+02 -1.46722253e+01 2.30005460e+02 -9.32057603e-01 6.09386287e-01 1.21427983e+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">-11.2097 -1.0557 -0.0013 0.0007 0.0014 8.2133 28.5362 30.3984 69.6505</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="105">28.1447 30.3131 69.6032 87.8912 121.6547 125.1622 131.4108 140.0852 150.5382 171.6134 195.2208 203.6225 212.5629 224.1102 235.5894 239.1322 248.5040 267.9360 286.8816 299.3229 307.8705 337.2299 373.9601 386.3753 388.0399 399.6300 414.8037 453.0506 473.6665 514.4781 544.3442 552.0506 582.8834 638.3546 659.4598 665.5748 703.9817 785.6898 810.1496 840.4623 842.2600 861.2857 896.4393 896.7283 917.7572 945.1493 952.7587 957.5723 969.8935 977.3237 993.9843 1018.4029 1033.6469 1042.5694 1051.0460 1062.5935 1100.7647 1110.7849 1122.5604 1140.2785 1197.6656 1225.0916 1260.4856 1288.2591 1304.8098 1311.5346 1351.5856 1377.0388 1380.9653 1393.1733 1400.1291 1403.3678 1415.7627 1431.2568 1453.8332 1465.9921 1468.0097 1469.0960 1474.1607 1478.2716 1481.0501 1485.7604 1496.5347 1529.0195 1553.9026 1573.5689 1621.8391 2968.9640 2975.2695 2977.2508 2977.5485 2986.7589 3040.8786 3054.1707 3067.3228 3074.1524 3080.0540 3083.5213 3084.4476 3085.9295 3096.5926 3099.2803 3118.1876 3205.1512 3476.5817</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="105">2.7477 5.1000 5.6788 3.9853 3.8770 1.4081 2.5211 3.0392 3.1482 1.6540 3.0052 2.0373 1.9495 1.5948 1.2923 1.4407 3.3422 3.2376 2.9390 4.3817 5.0323 6.4736 3.7181 3.7891 4.1819 4.3118 4.5203 6.5812 3.6471 7.3746 3.4711 3.9669 3.6281 3.3723 3.0734 5.1403 3.9181 5.5817 11.2612 4.3520 1.6263 3.4267 1.3293 2.7351 1.1849 8.0305 1.5898 1.3688 2.4194 3.3707 1.3762 1.6925 1.2004 1.5011 1.5852 1.8531 2.1437 2.5654 1.7912 1.9745 2.3936 2.8507 2.2451 2.3704 1.3374 1.9746 1.7774 1.5519 1.2004 3.1198 1.2682 1.2289 1.2551 2.4937 2.4634 1.0474 1.0475 1.0747 1.0451 1.1773 1.0705 1.0691 1.1516 3.1885 5.3653 7.8779 5.7253 1.0386 1.0353 1.0379 1.0361 1.0840 1.0978 1.0961 1.0997 1.0985 1.1007 1.0972 1.0889 1.0966 1.0986 1.0866 1.0907 1.0972 1.0660</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="105">0.0013 0.0028 0.0162 0.0181 0.0338 0.0130 0.0257 0.0351 0.0420 0.0287 0.0675 0.0498 0.0519 0.0472 0.0423 0.0485 0.1216 0.1369 0.1425 0.2313 0.2810 0.4338 0.3064 0.3333 0.3710 0.4057 0.4583 0.7959 0.4821 1.1501 0.6060 0.7123 0.7263 0.8097 0.7875 1.3416 1.1441 2.0301 4.3548 1.8112 0.6797 1.4977 0.6294 1.2958 0.5880 4.2266 0.8503 0.7395 1.3409 1.8969 0.8011 1.0342 0.7556 0.9613 1.0317 1.2327 1.5304 1.8650 1.3299 1.5126 2.0229 2.5208 2.1017 2.3178 1.3415 2.0012 1.9130 1.7338 1.3488 3.5677 1.4647 1.4260 1.4823 3.0098 3.0677 1.3262 1.3301 1.3666 1.3381 1.5158 1.3835 1.3905 1.5195 4.3920 7.6329 11.4929 8.8728 5.3942 5.3996 5.4204 5.4120 5.6975 5.9810 6.0242 6.0958 6.1163 6.1522 6.1466 6.1040 6.1526 6.2066 6.1496 6.2480 6.6408 7.5914</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="105">0.0244 0.3533 0.3445 0.0782 4.0032 0.7424 1.9320 1.0159 8.0370 34.0735 4.0578 0.9801 2.4350 4.2020 3.4281 11.1142 7.2310 8.4286 0.4504 23.3820 22.4556 6.3314 7.0446 5.4648 5.8637 4.0964 20.2097 68.2471 2.3843 182.9909 3.3666 41.7685 1.9579 4.8546 17.8489 3.1828 0.2052 0.7200 45.8433 41.4342 34.1905 6.5580 15.1836 11.1421 4.4701 85.5293 2.0924 6.9533 15.0554 7.4524 0.0155 12.6996 103.9039 1.6763 8.4426 27.1115 17.9407 1.2329 50.7394 11.1051 4.8779 11.7952 21.3762 19.6635 1.4145 39.6363 1.0765 31.1239 16.1779 62.2824 18.0763 7.2308 21.0057 27.4136 3.0647 0.2768 8.4720 20.6368 13.0660 6.0953 41.1487 17.9110 23.3728 35.5994 14.1780 46.4039 5.2075 37.1791 26.7583 11.7494 31.5075 15.2597 20.6145 0.4348 2.9333 88.1512 19.6732 52.8908 20.8988 10.3042 11.3647 20.3182 34.5271 5.4031 33.7971</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="37">16 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.65" size="3">-0.000087771 0.000037055 0.000037901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.66" size="3">0.000002917 -0.000008071 -0.000004656</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.67" size="3">-0.000003621 0.000007563 -0.000001882</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.68" size="3">-0.000015165 0.000028340 0.000003631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.69" size="3">-0.000011297 -0.000002940 0.000000410</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.70" size="3">0.000009885 0.000019955 0.000010659</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.71" size="3">0.000025657 -0.000012838 -0.000005712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.72" size="3">-0.000014149 -0.000070415 0.000008187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.73" size="3">0.000031698 -0.000002188 -0.000016303</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.862143"
                        y3="0.753861"
                        z3="1.454731"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.898409"
                        y3="1.090102"
                        z3="-1.357025"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.467535"
                        y3="-1.401355"
                        z3="-0.276609"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.458704"
                        y3="-0.798287"
                        z3="0.041259"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.618027"
                        y3="0.25807"
                        z3="-0.01063"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.678046"
                        y3="0.496385"
                        z3="0.057461"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.828405"
                        y3="-0.503973"
                        z3="-0.061147"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.204027"
                        y3="0.30175"
                        z3="0.069793"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.168992"
                        y3="-2.096942"
                        z3="0.049913"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.858771"
                        y3="-0.655958"
                        z3="0.067317"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.418041"
                        y3="1.668472"
                        z3="0.035658"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.559016"
                        y3="-1.905671"
                        z3="-0.008389"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.177645"
                        y3="1.821504"
                        z3="0.051196"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.854089"
                        y3="2.311036"
                        z3="0.05647"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.699363"
                        y3="-0.471892"
                        z3="-1.181501"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.683963"
                        y3="-0.387978"
                        z3="1.375538"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.531058"
                        y3="-3.432762"
                        z3="0.101255"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.613169"
                        y3="2.600266"
                        z3="0.079981"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.665916"
                        y3="1.308391"
                        z3="0.0394"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.397297"
                        y3="-1.614309"
                        z3="0.092055"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.327552"
                        y3="-2.679316"
                        z3="-0.025871"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.947245"
                        y3="2.607899"
                        z3="0.054661"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.791303"
                        y3="3.407011"
                        z3="0.078791"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.298399"
                        y3="-1.502532"
                        z3="-1.204183"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.389726"
                        y3="0.032324"
                        z3="-2.114367"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.802463"
                        y3="-0.543422"
                        z3="-1.17622"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.368837"
                        y3="0.180034"
                        z3="2.269129"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.275281"
                        y3="-1.412028"
                        z3="1.46391"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.786603"
                        y3="-0.4662"
                        z3="1.385677"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.202808"
                        y3="-3.584038"
                        z3="-0.765691"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.142924"
                        y3="-3.546181"
                        z3="1.016827"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.204171"
                        y3="-4.254671"
                        z3="0.093627"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.288464"
                        y3="2.340121"
                        z3="0.916227"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.295479"
                        y3="3.648229"
                        z3="0.196912"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.22536"
                        y3="2.519205"
                        z3="-0.837173"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.837209"
                        y3="0.976892"
                        z3="1.505119"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a37" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.22369999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H18O3S/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)19(16,17)18/h5-9,16H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,19,18,15,14,13,11,9,12,10,7,5,8,6,2,3,4,1/E:(1,2)(17,18)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:37SOO1O1C3C3C3C3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s1s6;s7;s5;s5s7;s6;s8s10;s7;s12s14;s9;s9;s10;s12;s9;s11;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
