<?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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000263445</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="3.68398"
                        y3="0.43482"
                        z3="-0.37894"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.72101"
                        y3="-0.98533"
                        z3="0.84849"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.24817"
                        y3="1.31639"
                        z3="-0.81239"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.68629"
                        y3="-0.87394"
                        z3="0.04026"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.33015"
                        y3="0.85858"
                        z3="0.83021"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.83921"
                        y3="1.35833"
                        z3="-1.09289"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.33219"
                        y3="-0.3324"
                        z3="0.06538"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.01388"
                        y3="1.15372"
                        z3="-0.11129"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.58092"
                        y3="-0.6248"
                        z3="0.91201"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.00667"
                        y3="-0.60755"
                        z3="0.49546"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.26696"
                        y3="0.53006"
                        z3="-0.30191"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.05416"
                        y3="-1.39274"
                        z3="0.98196"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.57805"
                        y3="0.87664"
                        z3="-0.63676"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.36557"
                        y3="-1.03415"
                        z3="0.64985"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.62346"
                        y3="0.08082"
                        z3="-0.15516"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.75303"
                        y3="-0.42044"
                        z3="-1.43395"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.3746"
                        y3="-0.85781"
                        z3="-0.91673"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.05938"
                        y3="1.69324"
                        z3="0.84816"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.73125"
                        y3="1.66798"
                        z3="-0.79333"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.44976"
                        y3="-1.58807"
                        z3="1.45772"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.81711"
                        y3="0.1641"
                        z3="1.6475"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.83979"
                        y3="-2.2610"
                        z3="1.60058"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.76478"
                        y3="1.74987"
                        z3="-1.25813"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.19304"
                        y3="-1.6360"
                        z3="1.02193"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.65036"
                        y3="0.33893"
                        z3="-0.40907"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.80763"
                        y3="-0.39134"
                        z3="-1.11135"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.50797"
                        y3="-1.49625"
                        z3="-1.51662"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.74285"
                        y3="-0.04397"
                        z3="-2.47101"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
               </bondArray>
               <formula concise="C10H12O5S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.16899999999987</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/C10H12O5S/c1-16(11,12)14-7-8-6-13-9-4-2-3-5-10(9)15-8/h2-5,8H,6-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,13,12,8,9,7,11,10,5,6,3,4,2,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.1,12.1/rA:28SOOOO1O1CCCC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1;s1;s1;s2;s3s7;s4s7;s2;s3s10;s10;s11;s12;s13s14;s1;s7;s8;s8;s9;s9;s12;s13;s14;s15;s16;s16;s16;/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-18266.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=000263445.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000263445</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">32 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">31.9720718 15.9949146 15.9949146 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 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="28">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 1 1 2 2 3 3 4 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">4 5 6 16 7 10 8 11 9 8 9 17 18 19 20 21 11 12 13 14 22 15 23 15 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.6982 1.435 1.4409 1.7284 1.4659 1.3857 1.4528 1.3845 1.4296 1.5301 1.5368 1.1146 1.1032 1.1155 1.1148 1.1041 1.4134 1.3966 1.3969 1.3995 1.0874 1.3993 1.0879 1.3992 1.0887 1.0889 1.1032 1.1065 1.1033</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">4 4 4 5 5 6 7 8 1 2 2 2 8 8 9 3 3 3 7 7 18 4 4 4 7 7 20 2 2 11 3 3 10 10 10 14 11 11 15 12 12 15 13 13 14 1 1 1 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 1 1 1 1 1 2 3 4 7 7 7 7 7 7 8 8 8 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">5 6 16 6 16 16 10 11 9 8 9 17 9 17 17 7 18 19 18 19 19 7 20 21 20 21 21 11 12 12 10 13 13 14 22 22 15 23 23 15 24 24 14 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">106.5071 105.7723 97.626 119.4876 112.4538 112.1682 114.1458 113.4343 118.0638 110.172 101.8149 106.7439 114.6746 111.3474 111.3959 110.1933 107.8941 102.2378 112.8557 112.6188 110.4269 108.9957 103.8201 111.4263 109.7838 113.8822 108.4486 122.2764 116.9912 120.7247 121.9799 117.4758 120.5166 118.4305 119.9482 121.6211 118.5288 119.8138 121.6573 120.8917 119.3027 119.8052 120.8977 119.3078 119.7939 113.5601 112.9376 113.5272 105.0235 105.9432 105.0402</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">5 6 16 4 4 4 5 5 5 6 6 6 10 10 10 7 7 11 11 11 8 8 1 1 1 2 2 2 9 9 9 17 17 17 2 2 2 8 8 8 17 17 17 2 2 12 12 2 2 11 11 3 3 10 10 10 10 22 22 11 11 23 23 12 12 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">4 4 4 16 16 16 16 16 16 16 16 16 7 7 7 10 10 8 8 8 11 11 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="67">9 9 9 26 27 28 26 27 28 26 27 28 8 9 17 11 12 7 18 19 10 13 7 20 21 3 18 19 3 18 19 3 18 19 4 20 21 4 20 21 4 20 21 3 13 3 13 14 22 14 22 15 23 15 23 15 24 15 24 14 25 14 25 13 25 13 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="67">65.5059 -62.6048 -178.2887 -120.1771 -0.7309 118.7129 -8.7376 110.7085 -129.8476 129.2938 -111.2601 8.1838 42.8186 164.9064 -78.2125 -14.7706 166.2323 47.8019 -75.8151 167.7416 -19.6457 162.2583 92.8592 -150.1839 -33.6571 -60.3751 60.3089 -173.8227 -174.5061 -53.8221 72.0463 57.8613 178.5453 -55.5863 142.7798 29.6819 -92.1249 -98.2861 148.616 26.8092 29.3218 -83.776 154.4171 1.9103 179.9494 -179.1293 -1.0902 179.6569 -0.5251 0.6433 -179.5387 178.7166 -1.3609 0.5913 -179.4862 0.2726 -179.9667 -179.5422 0.2185 0.323 -179.9528 -179.598 0.1262 -0.767 179.5101 179.4734 -0.2495</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>
                  </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">157</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 7750 NPrTT= 39152 LenC2= 6817 LenP2D= 22263.</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= 192 RedAO= T EigKep= 6.61D-04 NBF= 192</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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 22 out of a maximum of 157</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="78">0.00120 0.00263 0.00502 0.00872 0.00937 0.01518 0.01833 0.01995 0.01998 0.02092 0.02098 0.02102 0.02113 0.02115 0.02120 0.04216 0.04762 0.05030 0.05713 0.05924 0.06294 0.06893 0.07031 0.08041 0.08435 0.09801 0.10854 0.11706 0.12003 0.13930 0.14315 0.14574 0.15255 0.15887 0.15991 0.16000 0.16001 0.16012 0.16349 0.16911 0.18512 0.20021 0.21587 0.22000 0.22024 0.22781 0.24078 0.24516 0.24992 0.28667 0.28887 0.30125 0.32095 0.32179 0.32226 0.32948 0.33160 0.33306 0.33368 0.33370 0.33845 0.34950 0.34979 0.35076 0.35145 0.35670 0.36842 0.39548 0.41873 0.44318 0.45152 0.45814 0.45954 0.46344 0.46615 0.48107 0.65886 0.91009</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.09658545D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00084496 0.00000169 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000046 0.00000005 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="147">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="147">3.57559 3.06324 3.05857 3.57753 2.80992 2.67806 2.79459 2.67083 2.78516 2.90239 2.90128 2.09388 2.09512 2.08191 2.08751 2.09626 2.68637 2.66281 2.66389 2.66783 2.06862 2.66735 2.06833 2.67701 2.06895 2.06900 2.07318 2.07460 2.07613 1.87739 1.92665 1.64280 2.09189 1.95134 1.92026 1.98920 1.97621 1.98318 1.91160 1.80931 1.89707 2.00883 1.91179 1.92048 1.91686 1.90938 1.84135 1.92162 1.95426 1.91855 1.95306 1.82657 1.93346 1.90289 1.95153 1.89091 2.12852 2.05694 2.09771 2.12862 2.06205 2.09249 2.09075 2.07015 2.12225 2.09267 2.06694 2.12354 2.09574 2.08788 2.09955 2.09674 2.08770 2.09872 1.84923 1.84435 1.85143 1.96425 1.97381 1.96771 0.64377 -1.66766 2.64080 -1.10848 0.97940 3.07231 0.82498 2.91286 -1.27741 -3.08867 -1.00080 1.09212 0.77340 2.92582 -1.31476 -0.23671 2.89880 0.83975 -1.27123 2.94892 -0.29875 2.84904 1.68716 -2.53782 -0.50350 -1.09175 1.01184 -3.13136 -3.12140 -1.01780 1.12218 0.98735 3.09095 -1.05226 2.83073 0.81866 -1.27177 -1.36529 2.90583 0.81539 0.80459 -1.20747 2.98527 -0.02345 3.11185 3.12437 -0.02353 -3.12219 0.01052 0.01344 -3.13705 -3.13428 -0.00168 0.01337 -3.13721 0.00666 3.14130 -3.12577 0.00887 0.00667 3.14005 -3.12563 0.00775 -0.01679 3.13307 3.13180 -0.00153</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="147">0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00005 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="147">0.00021 0.00002 0.00008 0.00031 -0.00011 -0.00001 -0.00003 -0.00007 0.00025 -0.00009 -0.00008 0.00002 0.00002 -0.00001 -0.00005 0.00000 -0.00003 0.00003 0.00006 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00001 0.00001 -0.00005 0.00002 0.00022 -0.00038 0.00013 0.00015 -0.00023 0.00008 0.00003 0.00014 -0.00002 0.00004 0.00015 0.00001 -0.00004 -0.00003 -0.00012 0.00001 0.00000 0.00013 0.00005 0.00004 -0.00023 -0.00047 0.00010 0.00001 0.00027 0.00005 0.00007 -0.00006 0.00001 0.00005 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00004 -0.00004 0.00002 0.00003 0.00002 0.00003 -0.00004 0.00003 0.00002 -0.00005 0.00002 -0.00008 -0.00011 0.00024 -0.00006 -0.00004 -0.00072 -0.00081 -0.00087 -0.00038 -0.00013 -0.00027 -0.00013 0.00012 -0.00001 -0.00004 0.00021 0.00007 0.00011 0.00017 0.00011 0.00000 -0.00006 -0.00039 -0.00045 -0.00026 0.00047 0.00040 0.00133 0.00147 0.00161 0.00013 0.00017 -0.00006 -0.00006 -0.00002 -0.00025 0.00015 0.00019 -0.00004 0.00079 0.00077 0.00048 0.00092 0.00090 0.00060 0.00075 0.00073 0.00044 -0.00031 -0.00023 -0.00024 -0.00017 0.00018 0.00015 0.00012 0.00009 0.00017 0.00016 0.00010 0.00009 0.00001 0.00005 0.00003 0.00007 0.00003 0.00006 0.00004 0.00007 -0.00008 -0.00012 -0.00012 -0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="147">-0.00001 -0.00006 -0.00009 -0.00005 0.00005 -0.00001 -0.00005 -0.00003 0.00003 0.00005 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00003 0.00005 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00004 0.00006 0.00002 -0.00003 -0.00015 0.00016 0.00000 -0.00002 0.00008 -0.00008 -0.00002 -0.00011 -0.00004 0.00017 0.00005 -0.00011 -0.00007 0.00002 -0.00002 -0.00002 -0.00013 0.00003 0.00008 0.00006 -0.00007 0.00018 -0.00002 0.00004 -0.00006 -0.00006 -0.00004 0.00004 0.00000 0.00006 -0.00003 -0.00003 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00011 0.00017 0.00005 -0.00004 -0.00004 -0.00001 -0.00084 -0.00070 -0.00081 -0.00018 -0.00020 -0.00010 -0.00014 -0.00016 -0.00007 -0.00010 -0.00012 -0.00002 0.00028 0.00023 0.00036 -0.00032 -0.00024 -0.00003 -0.00004 -0.00002 0.00001 0.00003 0.00046 0.00058 0.00060 -0.00014 -0.00017 -0.00002 -0.00025 -0.00028 -0.00013 -0.00014 -0.00017 -0.00002 0.00018 -0.00003 0.00005 0.00018 -0.00002 0.00006 0.00002 -0.00019 -0.00010 0.00017 0.00015 0.00009 0.00007 -0.00015 -0.00010 -0.00007 -0.00003 -0.00002 -0.00007 0.00001 -0.00004 0.00001 0.00003 -0.00004 -0.00002 -0.00008 -0.00005 -0.00002 0.00001 0.00007 0.00004 0.00005 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="147">0.00020 -0.00003 0.00000 0.00026 -0.00006 -0.00002 -0.00008 -0.00009 0.00028 -0.00004 -0.00008 0.00002 0.00004 0.00000 -0.00007 0.00003 0.00002 0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00003 0.00001 0.00004 0.00019 -0.00053 0.00030 0.00015 -0.00025 0.00016 -0.00005 0.00012 -0.00013 0.00000 0.00032 0.00007 -0.00015 -0.00010 -0.00010 -0.00001 -0.00002 0.00000 0.00007 0.00012 -0.00017 -0.00054 0.00029 -0.00001 0.00031 -0.00001 0.00001 -0.00010 0.00005 0.00005 0.00006 -0.00003 -0.00003 -0.00004 -0.00001 0.00004 -0.00002 0.00000 0.00002 0.00000 0.00005 -0.00005 0.00004 0.00003 -0.00006 -0.00009 0.00009 -0.00007 0.00020 -0.00010 -0.00005 -0.00157 -0.00151 -0.00168 -0.00056 -0.00032 -0.00037 -0.00027 -0.00004 -0.00008 -0.00014 0.00009 0.00005 0.00040 0.00040 0.00047 -0.00032 -0.00030 -0.00042 -0.00049 -0.00028 0.00048 0.00044 0.00179 0.00205 0.00221 -0.00001 0.00001 -0.00008 -0.00032 -0.00030 -0.00038 0.00001 0.00003 -0.00006 0.00097 0.00074 0.00053 0.00110 0.00087 0.00066 0.00077 0.00055 0.00034 -0.00013 -0.00009 -0.00015 -0.00011 0.00002 0.00005 0.00004 0.00007 0.00015 0.00009 0.00011 0.00005 0.00002 0.00007 -0.00001 0.00005 -0.00005 0.00002 0.00001 0.00008 -0.00002 -0.00008 -0.00007 -0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="147">3.57579 3.06321 3.05857 3.57779 2.80985 2.67805 2.79451 2.67073 2.78544 2.90235 2.90119 2.09390 2.09516 2.08190 2.08744 2.09629 2.68639 2.66282 2.66392 2.66782 2.06862 2.66733 2.06834 2.67703 2.06895 2.06900 2.07315 2.07461 2.07617 1.87758 1.92612 1.64310 2.09204 1.95109 1.92042 1.98915 1.97633 1.98306 1.91160 1.80963 1.89714 2.00868 1.91170 1.92038 1.91685 1.90936 1.84135 1.92169 1.95438 1.91837 1.95252 1.82685 1.93345 1.90320 1.95152 1.89092 2.12842 2.05699 2.09776 2.12868 2.06202 2.09246 2.09071 2.07015 2.12229 2.09265 2.06694 2.12356 2.09574 2.08793 2.09950 2.09677 2.08773 2.09865 1.84914 1.84445 1.85136 1.96445 1.97372 1.96766 0.64220 -1.66916 2.63911 -1.10904 0.97907 3.07195 0.82471 2.91282 -1.27749 -3.08881 -1.00070 1.09217 0.77380 2.92622 -1.31429 -0.23703 2.89850 0.83933 -1.27172 2.94863 -0.29827 2.84947 1.68895 -2.53578 -0.50129 -1.09176 1.01185 -3.13144 -3.12172 -1.01810 1.12179 0.98736 3.09097 -1.05231 2.83169 0.81941 -1.27124 -1.36419 2.90671 0.81606 0.80536 -1.20693 2.98561 -0.02358 3.11176 3.12421 -0.02363 -3.12216 0.01056 0.01348 -3.13698 -3.13413 -0.00158 0.01348 -3.13716 0.00668 3.14138 -3.12578 0.00892 0.00662 3.14007 -3.12562 0.00783 -0.01680 3.13298 3.13173 -0.00167</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">0.000045 0.000010 0.003629 0.000844</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">-1.178146e-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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 1 1 2 2 3 3 4 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">4 5 6 16 7 10 8 11 9 8 9 17 18 19 20 21 11 12 13 14 22 15 23 15 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.8921 1.621 1.6185 1.8931 1.4869 1.4172 1.4788 1.4133 1.4738 1.5359 1.5353 1.108 1.1087 1.1017 1.1047 1.1093 1.4216 1.4091 1.4097 1.4118 1.0947 1.4115 1.0945 1.4166 1.0948 1.0949 1.0971 1.0978 1.0986</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">4 4 4 5 5 6 7 8 1 2 2 2 8 8 9 3 3 3 7 7 18 4 4 4 7 7 20 2 2 11 3 3 10 10 10 14 11 11 15 12 12 15 13 13 14 1 1 1 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 1 1 1 1 1 2 3 4 7 7 7 7 7 7 8 8 8 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">5 6 16 6 16 16 10 11 9 8 9 17 9 17 17 7 18 19 18 19 19 7 20 21 20 21 21 11 12 12 10 13 13 14 22 22 15 23 23 15 24 24 14 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">107.5667 110.389 94.1255 119.8567 111.8037 110.023 113.9728 113.2282 113.628 109.5266 103.6659 108.6941 115.0974 109.5377 110.0354 109.8282 109.3996 105.5015 110.1006 111.9708 109.9245 111.9022 104.6546 110.7791 109.0276 111.8144 108.3409 121.9552 117.8539 120.19 121.9612 118.1468 119.891 119.791 118.611 121.5959 119.9013 118.4268 121.6698 120.0768 119.6266 120.2954 120.1342 119.6165 120.2476 105.9532 105.6737 106.0789 112.543 113.0913 112.7412</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">5 6 16 4 4 4 5 5 5 6 6 6 10 10 10 7 7 11 11 11 8 8 1 1 1 2 2 2 9 9 9 17 17 17 2 2 2 8 8 8 17 17 17 2 2 12 12 2 2 11 11 3 3 10 10 10 10 22 22 11 11 23 23 12 12 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">4 4 4 16 16 16 16 16 16 16 16 16 7 7 7 10 10 8 8 8 11 11 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="66">9 9 9 26 27 28 26 27 28 26 27 28 8 9 17 11 12 7 18 19 10 13 7 20 21 3 18 19 3 18 19 3 18 19 4 20 21 4 20 21 4 20 21 3 13 3 13 14 22 14 22 15 23 15 23 15 24 15 24 14 25 14 25 13 25 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="66">36.8853 -95.5496 151.3065 -63.5113 56.1152 176.0306 47.2681 166.8946 -73.19 -176.9679 -57.3414 62.574 44.3126 167.6373 -75.3305 -13.5628 166.0888 48.1142 -72.8362 168.9604 -17.1171 163.2378 96.6671 -145.4066 -28.8486 -62.5529 57.9743 -179.4138 -178.843 -58.3159 64.296 56.571 177.0982 -60.29 162.1886 46.906 -72.8672 -78.2255 166.4918 46.7187 46.0994 -69.1832 171.0436 -1.3435 178.2956 179.013 -1.3479 -178.888 0.6026 0.7699 -179.7395 -179.581 -0.096 0.7663 -179.7488 0.3814 179.9834 -179.0936 0.5084 0.3821 179.9117 -179.0857 0.4439 -0.9618 179.5116 179.4388</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </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="3.683975"
                                 y3="0.434818"
                                 z3="-0.378942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.721006"
                                 y3="-0.985325"
                                 z3="0.848487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.248169"
                                 y3="1.316388"
                                 z3="-0.812385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.686289"
                                 y3="-0.873941"
                                 z3="0.040263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.330153"
                                 y3="0.858584"
                                 z3="0.830207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.839207"
                                 y3="1.358329"
                                 z3="-1.092885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.332185"
                                 y3="-0.332402"
                                 z3="0.065379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.013875"
                                 y3="1.153716"
                                 z3="-0.111287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.58092"
                                 y3="-0.624801"
                                 z3="0.912009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.006667"
                                 y3="-0.607548"
                                 z3="0.495458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.266957"
                                 y3="0.530059"
                                 z3="-0.301913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.054163"
                                 y3="-1.392742"
                                 z3="0.981963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.578051"
                                 y3="0.876639"
                                 z3="-0.636762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.365574"
                                 y3="-1.034146"
                                 z3="0.649851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.62346"
                                 y3="0.080822"
                                 z3="-0.155162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.753032"
                                 y3="-0.42044"
                                 z3="-1.433954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.3746"
                                 y3="-0.85781"
                                 z3="-0.916725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.059377"
                                 y3="1.693237"
                                 z3="0.848162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.731246"
                                 y3="1.667981"
                                 z3="-0.793331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.449755"
                                 y3="-1.588065"
                                 z3="1.457724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.81711"
                                 y3="0.164104"
                                 z3="1.647501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.839793"
                                 y3="-2.261003"
                                 z3="1.600583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.764783"
                                 y3="1.749872"
                                 z3="-1.258126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.193037"
                                 y3="-1.636002"
                                 z3="1.021927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.650357"
                                 y3="0.33893"
                                 z3="-0.409065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.807628"
                                 y3="-0.391336"
                                 z3="-1.111345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.507972"
                                 y3="-1.496252"
                                 z3="-1.516617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.742848"
                                 y3="-0.043969"
                                 z3="-2.471014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                        </bondArray>
                        <formula concise="C10H12O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.16899999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12O5S/c1-16(11,12)14-7-8-6-13-9-4-2-3-5-10(9)15-8/h2-5,8H,6-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,13,12,8,9,7,11,10,5,6,3,4,2,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.1,12.1/rA:28SOOOO1O1CCCC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1;s1;s1;s2;s3s7;s4s7;s2;s3s10;s10;s11;s12;s13s14;s1;s7;s8;s8;s9;s9;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="192">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="192">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="192">0.74093 1.22756 0.97439 1.00735 1.18558 0.28958 1.79984 1.79863 1.80084 0.20806 0.20846 0.20763 0.74819 0.73094 0.76022 0.37777 0.37577 0.29872 1.13232 0.85933 0.94462 0.90959 0.97686 1.24690 1.21721 0.17586 0.42982 0.39705 1.13231 0.85935 0.94590 0.89903 0.99383 1.23611 1.21462 0.16344 0.40794 0.39141 1.13240 0.85931 0.94029 0.93143 1.09804 1.10928 1.22095 0.33238 0.40423 0.42892 1.13254 0.85902 0.96096 1.01357 1.17663 1.20917 1.02722 0.42506 0.42214 0.30815 1.13251 0.85907 0.95571 1.01817 1.11777 1.12318 1.17881 0.39213 0.36200 0.42379 1.17443 0.81400 0.75084 0.53908 0.78628 0.88452 0.88730 0.00309 0.05782 0.09521 1.17435 0.81410 0.74516 0.64692 0.77331 0.90868 0.93155 0.08402 0.09042 0.21981 1.17438 0.81409 0.74722 0.65652 0.76094 0.99175 0.85015 0.04700 0.24352 0.09665 1.17432 0.81400 0.77104 0.23899 0.79983 0.90140 0.88380 -0.04708 0.06797 0.16154 1.17432 0.81400 0.77030 0.23867 0.87295 0.84839 0.86431 -0.08277 0.09260 0.16799 1.17432 0.81408 0.74937 0.54688 0.91651 0.88745 0.83951 0.03801 0.19201 0.22692 1.17432 0.81409 0.74960 0.54994 0.90657 0.89612 0.84017 0.05238 0.17871 0.22344 1.17436 0.81417 0.75292 0.51298 0.92537 0.87761 0.82425 0.07287 0.10090 0.16928 1.17437 0.81416 0.75312 0.51190 0.93682 0.86864 0.82140 0.13248 0.05220 0.15806 1.17402 0.81432 0.73048 0.78626 0.92941 0.95683 0.93071 0.16371 0.19093 0.15947 0.50842 0.23192 0.51343 0.26872 0.49981 0.19890 0.50238 0.22678 0.51089 0.24709 0.51476 0.23214 0.51419 0.23007 0.51914 0.25142 0.51907 0.25120 0.49437 0.20852 0.49189 0.18860 0.49434 0.20909</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.8919 -2.4320 -1.6046</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1052</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-82.5002 -104.4841 -100.6794</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.7132 -14.6186 0.9592</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.3877 -8.5962 -4.7915 -8.7132 -14.6186 0.9592</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-12.1255 -21.3867 7.3826 -36.1503 -48.3123 -79.3435 -4.5251 -13.0417 11.7685 13.6419</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5151.3430 -604.3794 -452.6198 -331.6980 -195.5265 -175.8627 105.5334 178.3655 115.0376 -1115.6324 -1043.0896 -170.7750 -14.0891 58.2335 -74.1947</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="3.647295"
                                 y3="0.630858"
                                 z3="-0.549694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.789741"
                                 y3="-1.062227"
                                 z3="0.84329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.331164"
                                 y3="1.096072"
                                 z3="-1.047311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.657368"
                                 y3="-0.980375"
                                 z3="-0.485754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.755843"
                                 y3="1.198796"
                                 z3="0.96467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.091721"
                                 y3="1.587498"
                                 z3="-1.731135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.214256"
                                 y3="-0.607388"
                                 z3="-0.154765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.005052"
                                 y3="0.885304"
                                 z3="-0.449779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.558942"
                                 y3="-0.960215"
                                 z3="0.496728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.104029"
                                 y3="-0.595639"
                                 z3="0.591664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.367274"
                                 y3="0.446046"
                                 z3="-0.339162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.164153"
                                 y3="-1.204104"
                                 z3="1.292708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.695179"
                                 y3="0.851869"
                                 z3="-0.582343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.492081"
                                 y3="-0.787313"
                                 z3="1.056194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.758004"
                                 y3="0.233833"
                                 z3="0.111028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.249033"
                                 y3="-0.215131"
                                 z3="-1.09991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.078865"
                                 y3="-1.191764"
                                 z3="-1.086382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.086865"
                                 y3="1.473814"
                                 z3="0.486252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.723586"
                                 y3="1.262896"
                                 z3="-1.194676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.511353"
                                 y3="-1.993684"
                                 z3="0.88397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.798536"
                                 y3="-0.281777"
                                 z3="1.341034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.931608"
                                 y3="-2.000773"
                                 z3="2.00653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.87069"
                                 y3="1.653279"
                                 z3="-1.306843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.313743"
                                 y3="-1.26211"
                                 z3="1.602191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.787462"
                                 y3="0.553676"
                                 z3="-0.080402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.534634"
                                 y3="-0.883583"
                                 z3="-0.27821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.995795"
                                 y3="-0.76117"
                                 z3="-2.018028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.975383"
                                 y3="0.591009"
                                 z3="-1.271864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                        </bondArray>
                        <formula concise="C10H12O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.16899999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12O5S/c1-16(11,12)14-7-8-6-13-9-4-2-3-5-10(9)15-8/h2-5,8H,6-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,13,12,8,9,7,11,10,5,6,3,4,2,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.1,12.1/rA:28SOOOO1O1CCCC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1;s1;s1;s2;s3s7;s4s7;s2;s3s10;s10;s11;s12;s13s14;s1;s7;s8;s8;s9;s9;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 4.949164 0.000000 5.024849 2.919891 0.000000 1.892120 3.695350 4.531596 0.000000 1.620998 5.078316 5.471404 2.838867 0.000000 1.618526 5.358587 4.502336 2.886799 2.803482 0.000000 3.670829 1.486943 2.467131 2.493485 4.130167 3.947439 0.000000 3.652487 2.469130 1.478831 3.242966 4.020867 3.415037 1.535881 0.000000 2.826258 2.376304 3.868473 1.473845 3.115554 3.715324 1.535289 2.591600 0.000000 5.990386 1.417170 2.479000 4.896912 6.139807 6.095679 2.435516 2.779572 3.682293 0.000000 6.021090 2.482275 1.413341 5.225245 6.305488 5.748142 2.794283 2.415185 4.253405 1.421563 0.000000 7.290909 2.420731 3.758503 6.091230 7.332658 7.488166 3.723559 4.176811 4.795903 1.409097 2.453775 0.000000 7.345872 3.760022 2.421652 6.612208 7.617831 6.922636 4.194751 3.702756 5.661610 2.450578 1.409667 2.832813 0.000000 8.416622 3.718632 4.238309 7.316385 8.484177 8.421579 4.862962 5.028898 6.079290 2.440352 2.825420 1.411753 2.450872 0.000000 8.440570 4.238288 3.718660 7.537784 8.610775 8.175828 5.049917 4.840002 6.440366 2.821811 2.441986 2.450386 1.411499 1.416613 0.000000 1.893146 6.400031 6.709771 2.771194 2.913983 2.881304 5.137719 5.397496 4.089154 7.554716 7.682710 8.802522 9.022489 9.993272 10.090031 0.000000 4.042731 2.120115 2.687732 2.655958 4.841669 4.149374 1.108033 2.173689 2.179560 2.817132 3.037163 4.022112 4.321331 5.064362 5.182800 5.261619 0.000000 3.802686 2.706920 2.122572 3.684471 3.710246 3.736160 2.181406 1.108689 2.844577 3.015587 2.785752 4.288441 3.979016 5.138509 5.015087 5.658307 3.094923 0.000000 3.059991 3.442334 2.066772 3.045381 3.723099 2.449739 2.199726 1.101698 2.915629 3.826300 3.309466 5.233324 4.479887 6.039285 5.728147 4.761640 2.540227 1.809812 0.000000 3.675032 2.482801 4.621292 2.053361 3.903355 4.707569 2.164081 3.512321 1.104662 3.887281 4.742581 4.759291 6.111892 6.125864 6.698067 4.590129 2.564641 3.769733 3.942925 0.000000 2.797439 2.748824 4.171054 2.136068 2.482901 3.821615 2.203040 2.790283 1.109295 3.986236 4.550468 5.047901 5.930046 6.317323 6.690814 4.227124 3.110899 2.596647 3.157746 1.794995 0.000000 7.532711 2.611818 4.634416 6.203978 7.486302 7.945208 4.063149 4.794462 4.850495 2.158966 3.436228 1.094668 3.927196 2.193330 3.452840 8.930923 4.391304 4.847182 5.853179 4.582586 5.076623 0.000000 7.624875 4.635654 2.612858 7.087020 7.970591 6.975638 4.808812 4.042984 6.290001 3.432645 2.157331 3.927021 1.094515 3.453485 2.193744 9.311451 4.872562 4.348521 4.612196 6.860494 6.549490 5.021195 0.000000 9.408195 4.591566 5.333086 8.244846 9.419123 9.480673 5.837322 6.091925 6.967567 3.430395 3.920246 2.172529 3.443957 1.094839 2.184091 10.953071 6.026076 6.156067 7.116703 6.901665 7.184273 2.526594 4.363986 0.000000 9.446737 5.333064 4.592134 8.592600 9.622008 9.090303 6.113446 5.813746 7.522938 3.916667 3.431651 3.443396 2.172214 2.183602 1.094866 11.110117 6.202609 5.972894 6.643670 7.790492 7.763108 4.363072 2.527311 2.520438 0.000000 2.435012 6.425527 7.186775 2.886366 3.007515 3.766305 5.328973 5.808156 4.051238 7.693423 8.013225 8.845304 9.396475 10.115578 10.360430 1.097081 5.523905 5.984974 5.347286 4.332410 4.116133 8.839989 9.795605 11.016645 11.414671 0.000000 2.431502 6.461440 6.664987 2.804310 3.778285 3.037112 5.134055 5.484323 4.263283 7.566068 7.647924 8.817137 8.955229 9.973531 10.032921 1.097829 5.022905 5.946778 4.798596 4.699151 4.662143 8.976492 9.216827 10.938167 11.034576 1.825459 0.000000 2.437850 7.278322 7.327424 3.754523 3.209026 3.085357 5.989545 6.033845 5.003915 8.376023 8.395884 9.660775 9.698622 10.811449 10.827999 1.098642 6.162922 6.208459 5.295164 5.590691 5.003503 9.838683 9.903272 11.795703 11.823092 1.831947 1.828864 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4434276 0.2005268 0.1862955</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= 186 186 187 187 187 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 7750 NPrTT= 39152 LenC2= 6736 LenP2D= 21831.</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= 192 RedAO= T EigKep= 6.97D-04 NBF= 192</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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= 188 188 188 188 188 MxSgAt= 28 MxSgA2= 28.</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">-1160.62281715962</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.65647054148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033653381858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.98828433118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.331813789699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.15315868917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.835125642011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.05999644669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.906837757523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.13984096667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.079844519983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.15157280568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011731839002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.15262158237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001048776697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.15279207828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000170495907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.15280076285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008684567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.15258554978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000215213061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.15258566436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000114572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.15258583352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000169161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.15258593004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000096524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.15258594734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.15258594980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.15258594996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.15258594997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-1161.15258595</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.158625571419e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.276062192801e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.683942232734e+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=175378590.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131502 IEndB=      131502 NGot=   402653184 MDV=   230869027</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   230869027 LenY=   230831722</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=  18528 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">1.13774754e+00 -9.56813050e-01 -6.31314565e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">16 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011786734 -0.107387655 -0.043579232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005194727 -0.004906079 0.008078532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001952309 0.008135373 -0.010046287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001876856 -0.055253691 -0.005173474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.095019236 0.062176654 0.166226736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.104832693 0.127275125 -0.099984182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004063671 -0.003359382 0.007351750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011683064 0.012334425 -0.015231585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011341159 -0.007308095 0.005609294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007884058 0.000417813 0.002474454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006125115 -0.002500691 -0.001991215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003817281 0.000212409 0.000182486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003504903 -0.001087628 -0.000129894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007583850 -0.009193994 0.005866018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010964125 0.005702221 -0.004689982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.051843235 -0.048175276 -0.053117164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004598477 0.005206718 0.002883146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003776863 -0.002220684 0.005362404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000288567 -0.007520860 0.012084639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003782489 0.007896056 -0.003218485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001900121 0.003033210 0.001772092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002208511 -0.003161115 0.002320215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000827060 0.003368727 -0.002269498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003578520 -0.002410321 0.001411178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004292840 0.000917035 -0.000835243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004767274 0.006107044 0.007610412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006196646 0.004996577 0.006200357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006889907 0.006706083 0.004832530</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.166226736</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.035290884</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">-1161.24334296013</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.24337444552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031485386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.24336719261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007252915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.24337497560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007782998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.24337510873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000133127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.24337515203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.24337515492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.24337515608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.24337515610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.24337515609</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">-1161.24337516</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">1.156695100866e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.185912514282e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.640484457472e+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=175378590.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131502 IEndB=      131502 NGot=   402653184 MDV=   230869027</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   230869027 LenY=   230831722</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=  18528 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="192">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="192">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="192">-88.331406 -18.823934 -18.805293 -18.802920 -18.799599 -18.793695 -9.981362 -9.975894 -9.974033 -9.963544 -9.961557 -9.958445 -9.905109 -9.903614 -9.902582 -9.902217 -7.922628 -5.942403 -5.941052 -5.939686 -1.017947 -0.989752 -0.955677 -0.940052 -0.917529 -0.779150 -0.753489 -0.722285 -0.683553 -0.658795 -0.639888 -0.612481 -0.572595 -0.553494 -0.520530 -0.498350 -0.495664 -0.466596 -0.460529 -0.459547 -0.448182 -0.435491 -0.421571 -0.415240 -0.406153 -0.396250 -0.391125 -0.383395 -0.381256 -0.356016 -0.346199 -0.330246 -0.324371 -0.320915 -0.293279 -0.288094 -0.281623 -0.280875 -0.277098 -0.271820 -0.265838 -0.256656 -0.207812 -0.185579 -0.142902 -0.084472 -0.033944 -0.033067 -0.022344 -0.005942 0.006066 0.057365 0.072502 0.083732 0.099329 0.107333 0.115880 0.120596 0.125644 0.129323 0.130758 0.140852 0.147682 0.150461 0.160109 0.161401 0.165271 0.183060 0.204577 0.208919 0.215757 0.217751 0.227908 0.235560 0.250356 0.254231 0.262109 0.277663 0.281741 0.291576 0.298205 0.319407 0.339358 0.346931 0.351325 0.356156 0.362709 0.367687 0.372975 0.384600 0.399806 0.410359 0.412770 0.414184 0.426057 0.437650 0.439791 0.456939 0.480380 0.487017 0.489008 0.498059 0.525110 0.572900 0.606605 0.608377 0.613379 0.622423 0.628670 0.633111 0.655122 0.670927 0.688874 0.699042 0.707602 0.727100 0.756062 0.800762 0.807711 0.824104 0.841056 0.857776 0.877975 0.890393 0.910187 0.928467 0.944197 0.947960 0.966314 0.985230 0.996251 1.014989 1.018157 1.042430 1.049508 1.059602 1.071082 1.110597 1.131250 1.139126 1.185241 1.209897 1.211554 1.231681 1.306658 1.324522 1.355105 1.441585 1.480706 1.633869 1.775695 1.780928 5.007371 5.036468 5.101909 7.190811 22.279834 22.461951 22.477713 22.530418 22.556831 22.574598 22.610810 22.628414 22.666767 22.771922 41.361853 41.380399 41.457130 41.553924 41.561246 191.408112</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="192">121.098343 29.118716 29.118840 29.118631 29.116391 29.116407 15.953755 15.958210 15.957500 15.955738 15.955447 15.957230 15.954659 15.954609 15.956230 15.956498 18.406679 17.469440 17.474932 17.476483 2.577141 2.361099 2.661174 2.685347 2.875857 1.565102 1.884316 1.703427 1.675235 1.839486 1.871730 2.333464 1.875356 1.563131 1.391540 1.780472 1.604889 1.896432 1.510949 1.628154 1.375117 1.271421 1.293721 1.902581 1.610782 1.494870 1.470992 1.395380 1.612826 1.559557 1.629477 2.200291 1.657762 1.474221 1.904194 2.265918 2.192602 1.988457 1.784789 2.051154 2.232378 2.249543 1.505086 1.865388 3.368147 3.019954 2.103194 1.977454 1.673296 2.919217 2.266965 1.803047 1.683428 1.713295 1.637157 1.551484 1.549877 1.509946 1.431719 1.387045 1.339847 1.156531 1.343150 1.467432 1.464927 1.638677 1.973878 2.326213 1.331537 1.426437 1.490594 1.482684 1.288822 1.546075 1.301247 1.572884 1.435003 1.422149 1.423043 1.704808 1.658474 1.863225 1.525635 1.890603 2.160852 1.802868 1.998143 1.508380 1.627582 1.897273 1.841314 1.781834 1.926233 1.755626 1.752618 2.527335 2.349255 2.271605 1.890445 2.388827 2.174942 2.098124 1.797903 2.591332 2.517305 2.186190 3.044501 2.032049 2.722688 2.174756 2.250100 2.293632 2.727162 3.009437 2.709418 2.701721 2.657825 2.732066 2.864254 2.851712 2.775997 2.861757 2.814070 2.802939 2.871678 2.917756 2.913226 2.935639 2.881010 2.840335 3.062628 2.795683 2.886879 2.759734 2.732371 2.921996 2.824273 2.727445 2.924586 2.687808 2.702508 2.848066 3.046075 3.118919 3.328400 3.043336 4.010181 3.808163 3.468993 5.056445 5.430437 5.452678 13.845047 13.871107 13.809111 29.676245 57.406515 57.415741 57.394979 57.406900 57.398900 57.400761 57.381259 57.393729 57.396242 57.382286 105.858001 105.856375 105.847136 105.842837 105.839821 495.189921</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.156695100866D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4319.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-26T12:55:10.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">S O O O O O C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">1.259546 -0.289575 -0.243942 -0.457239 -0.534456 -0.563138 0.007431 -0.388308 -0.382215 0.234183 0.239247 -0.385044 -0.385329 -0.224730 -0.223146 -0.836139 0.259665 0.217852 0.301285 0.270842 0.242025 0.253096 0.255740 0.229445 0.229721 0.297110 0.319512 0.296563</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="59">-18.79370 -9.98136 -9.97589 -9.97403 -9.96354 -9.96156 -9.95845 -9.90511 -9.90361 -9.90258 -9.90222 -7.92263 -5.94240 -5.94105 -5.93969 -1.01795 -0.98975 -0.95568 -0.94005 -0.91753 -0.77915 -0.75349 -0.72228 -0.68355 -0.65879 -0.63989 -0.61248 -0.57260 -0.55349 -0.52053 -0.49835 -0.49566 -0.46660 -0.46053 -0.45955 -0.44818 -0.43549 -0.42157 -0.41524 -0.40615 -0.39625 -0.39113 -0.38339 -0.38126 -0.35602 -0.34620 -0.33025 -0.32437 -0.32092 -0.29328 -0.28809 -0.28162 -0.28088 -0.27710 -0.27182 -0.26584 -0.25666 -0.20781 -0.18558</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="192">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="192">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="192">0.74109 1.22731 0.97804 1.00542 1.17282 0.51849 1.79766 1.79574 1.79630 0.20980 0.20975 0.20815 0.69878 0.67484 0.70126 0.51872 0.43697 0.27042 1.13237 0.85932 0.94551 0.92103 0.97651 1.26623 1.17477 0.20753 0.44323 0.37084 1.13237 0.85930 0.94891 0.91081 0.96160 1.25834 1.19666 0.16555 0.43391 0.38959 1.13269 0.85907 0.96655 0.94645 1.10679 0.99951 1.20079 0.36588 0.38673 0.42728 1.13290 0.85886 0.98382 1.02091 1.20714 1.17688 0.86650 0.50275 0.46187 0.30028 1.13289 0.85887 0.98333 1.01982 1.17374 1.07576 1.00348 0.47216 0.40475 0.37614 1.17444 0.81402 0.74909 0.53155 0.79770 0.90288 0.85091 0.01242 0.07616 0.10646 1.17437 0.81412 0.74365 0.64543 0.75227 0.90214 0.94864 0.07680 0.08285 0.20944 1.17439 0.81410 0.74443 0.66449 0.77173 0.98488 0.83716 0.05388 0.23429 0.10507 1.17438 0.81402 0.76937 0.26998 0.78607 0.87517 0.89570 -0.03991 0.09878 0.12019 1.17437 0.81403 0.76890 0.26946 0.86452 0.85176 0.84318 -0.08343 0.10537 0.14603 1.17435 0.81411 0.74927 0.55638 0.90686 0.86532 0.85549 0.03364 0.19987 0.21288 1.17435 0.81410 0.74940 0.56110 0.89825 0.86923 0.86013 0.04858 0.19489 0.20322 1.17440 0.81419 0.75297 0.52533 0.91728 0.84869 0.84308 0.07415 0.12449 0.15182 1.17440 0.81419 0.75327 0.52374 0.93086 0.84397 0.83375 0.13055 0.10522 0.11406 1.17431 0.81423 0.74147 0.79377 0.79215 0.93029 0.96703 0.12873 0.17763 0.19997 0.51147 0.23443 0.50980 0.26843 0.50738 0.22071 0.50648 0.22896 0.50370 0.23892 0.51158 0.24142 0.51122 0.23837 0.51571 0.25586 0.51569 0.25548 0.49936 0.20930 0.49869 0.20496 0.49979 0.21265</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">S O O O O O C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">1.038446 -0.297335 -0.257053 -0.391746 -0.511909 -0.500940 -0.015642 -0.349712 -0.384407 0.236236 0.245808 -0.368165 -0.373236 -0.226391 -0.224004 -0.719590 0.254101 0.221771 0.271913 0.264566 0.257372 0.246997 0.250408 0.228434 0.228828 0.291339 0.296346 0.287562</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">1.45625016e+00 -1.08590189e+00 -1.24561775e-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">3.7014 -2.7601 -0.3166</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6280</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-69.8299 -106.4841 -106.2693</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.5015 -8.9689 -0.2514</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">24.3645 -12.2897 -12.0749 -8.5015 -8.9689 -0.2514</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">74.5071 -31.1177 36.2402 -32.2922 -33.7572 -34.5037 -21.4824 -22.8792 19.2043 11.9924</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4828.1760 -635.8474 -579.8713 -303.1851 32.2610 -222.0859 140.2719 357.2339 154.1273 -1186.9645 -1136.3548 -200.8373 -25.2099 125.4912 -86.8060</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">-1161.2433752</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.031E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.556E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">18.114441,-9.1370565,-8.9773845,-6.3206302,-6.6681308,-0.1869195</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H12O5S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.4562502 -1.0859019 -0.1245618</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="3.6472951"
                        y3="0.63085812"
                        z3="-0.54969387">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000017473 0.000025614 0.000011755</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000019985 0.000022618 -0.000003079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000008116 -0.000014383 0.000026653</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000013713 0.000010733 -0.000074135</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000009733 0.000003355 0.000000924</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000017574 -0.000016699 0.000006726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000009387 -0.000017395 0.000012654</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000000200 -0.000021918 -0.000021667</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000024131 -0.000036513 0.000033626</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000005204 -0.000022026 0.000013204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000035586 0.000021224 -0.000026459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000006529 -0.000001272 0.000000113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000009001 -0.000003272 -0.000005217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000003749 -0.000008529 0.000001613</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000007951 0.000009304 -0.000005350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001763 -0.000026313 0.000019941</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000005037 0.000003478 -0.000007709</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002505 0.000011315 0.000003243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000004359 0.000011091 0.000004735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002814 0.000019818 0.000010880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001064 0.000009215 0.000006595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001234 0.000001251 -0.000000159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000097 -0.000000246 -0.000003716</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000004614 0.000004118 -0.000001892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002943 -0.000004084 -0.000002167</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001029 0.000015645 0.000003078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000007823 0.000001802 -0.000005896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000011251 0.000002068 0.000001707</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.78974098"
                        y3="-1.0622269"
                        z3="0.84328953"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.33116428"
                        y3="1.09607179"
                        z3="-1.04731079"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.6573676"
                        y3="-0.98037505"
                        z3="-0.48575439"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.75584318"
                        y3="1.19879608"
                        z3="0.96466984"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.09172148"
                        y3="1.58749816"
                        z3="-1.73113497"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.21425558"
                        y3="-0.60738794"
                        z3="-0.15476522"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.00505241"
                        y3="0.88530442"
                        z3="-0.44977926"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.55894178"
                        y3="-0.96021504"
                        z3="0.49672838"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.10402878"
                        y3="-0.59563899"
                        z3="0.59166381"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.36727388"
                        y3="0.44604569"
                        z3="-0.33916224"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.16415255"
                        y3="-1.2041041"
                        z3="1.29270805"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.69517919"
                        y3="0.85186878"
                        z3="-0.58234304"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.49208088"
                        y3="-0.78731291"
                        z3="1.05619428"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.75800361"
                        y3="0.23383273"
                        z3="0.11102837"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.24903344"
                        y3="-0.21513143"
                        z3="-1.09990976"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.07886538"
                        y3="-1.1917643"
                        z3="-1.0863821"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.08686459"
                        y3="1.47381422"
                        z3="0.48625211"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.72358627"
                        y3="1.26289643"
                        z3="-1.19467589"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.5113527"
                        y3="-1.99368401"
                        z3="0.88396994"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.79853647"
                        y3="-0.2817774"
                        z3="1.34103434"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.93160835"
                        y3="-2.00077257"
                        z3="2.00652961"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.87068964"
                        y3="1.65327886"
                        z3="-1.30684294"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.313743"
                        y3="-1.26210961"
                        z3="1.60219075"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.78746234"
                        y3="0.55367632"
                        z3="-0.08040234"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.53463419"
                        y3="-0.88358298"
                        z3="-0.27820962"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.99579515"
                        y3="-0.76117035"
                        z3="-2.01802788"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.97538313"
                        y3="0.59100898"
                        z3="-1.27186372"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.16899999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H12O5S/c1-16(11,12)14-7-8-6-13-9-4-2-3-5-10(9)15-8/h2-5,8H,6-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,13,12,8,9,7,11,10,5,6,3,4,2,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.1,12.1/rA:28SOOOO1O1CCCC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1;s1;s1;s2;s3s7;s4s7;s2;s3s10;s10;s11;s12;s13s14;s1;s7;s8;s8;s9;s9;s12;s13;s14;s15;s16;s16;s16;/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-KIMIK2071</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000263445</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Feb-2018</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">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H12O5S)]</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="3.6473"
                        y3="0.63086"
                        z3="-0.54969"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.78974"
                        y3="-1.06223"
                        z3="0.84329"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.33116"
                        y3="1.09607"
                        z3="-1.04731"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.65737"
                        y3="-0.98038"
                        z3="-0.48575"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.75584"
                        y3="1.1988"
                        z3="0.96467"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.09172"
                        y3="1.5875"
                        z3="-1.73114"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.21426"
                        y3="-0.60739"
                        z3="-0.15477"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.00505"
                        y3="0.8853"
                        z3="-0.44978"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.55894"
                        y3="-0.96022"
                        z3="0.49673"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.10403"
                        y3="-0.59564"
                        z3="0.59166"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.36727"
                        y3="0.44605"
                        z3="-0.33916"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.16415"
                        y3="-1.2041"
                        z3="1.29271"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.69518"
                        y3="0.85187"
                        z3="-0.58234"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.49208"
                        y3="-0.78731"
                        z3="1.05619"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.7580"
                        y3="0.23383"
                        z3="0.11103"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.24903"
                        y3="-0.21513"
                        z3="-1.09991"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.07887"
                        y3="-1.19176"
                        z3="-1.08638"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.08687"
                        y3="1.47381"
                        z3="0.48625"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.72359"
                        y3="1.2629"
                        z3="-1.19468"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.51135"
                        y3="-1.99368"
                        z3="0.88397"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.79854"
                        y3="-0.28178"
                        z3="1.34103"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.93161"
                        y3="-2.00077"
                        z3="2.00653"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.87069"
                        y3="1.65328"
                        z3="-1.30684"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.31374"
                        y3="-1.26211"
                        z3="1.60219"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.78746"
                        y3="0.55368"
                        z3="-0.0804"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.53463"
                        y3="-0.88358"
                        z3="-0.27821"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.9958"
                        y3="-0.76117"
                        z3="-2.01803"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.97538"
                        y3="0.59101"
                        z3="-1.27186"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
               </bondArray>
               <formula concise="C10H12O5S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.16899999999987</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/C10H12O5S/c1-16(11,12)14-7-8-6-13-9-4-2-3-5-10(9)15-8/h2-5,8H,6-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,13,12,8,9,7,11,10,5,6,3,4,2,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.1,12.1/rA:28SOOOO1O1CCCC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1;s1;s1;s2;s3s7;s4s7;s2;s3s10;s10;s11;s12;s13s14;s1;s7;s8;s8;s9;s9;s12;s13;s14;s15;s16;s16;s16;/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-19129.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=000263445-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000263445</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">32 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">31.9720718 15.9949146 15.9949146 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 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="28">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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">0.000142 0.000042 0.046079 0.015392</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">-5.805775e-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">1227.4895806203</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">192</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">444</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">192</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">64</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">64</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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="3.647295"
                                 y3="0.630858"
                                 z3="-0.549694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.789741"
                                 y3="-1.062227"
                                 z3="0.84329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.331164"
                                 y3="1.096072"
                                 z3="-1.047311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.657368"
                                 y3="-0.980375"
                                 z3="-0.485754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.755843"
                                 y3="1.198796"
                                 z3="0.96467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.091721"
                                 y3="1.587498"
                                 z3="-1.731135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.214256"
                                 y3="-0.607388"
                                 z3="-0.154765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.005052"
                                 y3="0.885304"
                                 z3="-0.449779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.558942"
                                 y3="-0.960215"
                                 z3="0.496728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.104029"
                                 y3="-0.595639"
                                 z3="0.591664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.367274"
                                 y3="0.446046"
                                 z3="-0.339162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.164153"
                                 y3="-1.204104"
                                 z3="1.292708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.695179"
                                 y3="0.851869"
                                 z3="-0.582343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.492081"
                                 y3="-0.787313"
                                 z3="1.056194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.758004"
                                 y3="0.233833"
                                 z3="0.111028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.249033"
                                 y3="-0.215131"
                                 z3="-1.09991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.078865"
                                 y3="-1.191764"
                                 z3="-1.086382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.086865"
                                 y3="1.473814"
                                 z3="0.486252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.723586"
                                 y3="1.262896"
                                 z3="-1.194676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.511353"
                                 y3="-1.993684"
                                 z3="0.88397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.798536"
                                 y3="-0.281777"
                                 z3="1.341034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.931608"
                                 y3="-2.000773"
                                 z3="2.00653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.87069"
                                 y3="1.653279"
                                 z3="-1.306843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.313743"
                                 y3="-1.26211"
                                 z3="1.602191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.787462"
                                 y3="0.553676"
                                 z3="-0.080402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.534634"
                                 y3="-0.883583"
                                 z3="-0.27821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.995795"
                                 y3="-0.76117"
                                 z3="-2.018028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.975383"
                                 y3="0.591009"
                                 z3="-1.271864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                        </bondArray>
                        <formula concise="C10H12O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.16899999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12O5S/c1-16(11,12)14-7-8-6-13-9-4-2-3-5-10(9)15-8/h2-5,8H,6-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,13,12,8,9,7,11,10,5,6,3,4,2,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.1,12.1/rA:28SOOOO1O1CCCC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1;s1;s1;s2;s3s7;s4s7;s2;s3s10;s10;s11;s12;s13s14;s1;s7;s8;s8;s9;s9;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 4.949165 0.000000 5.024848 2.919891 0.000000 1.892119 3.695351 4.531596 0.000000 1.620998 5.078316 5.471404 2.838867 0.000000 1.618526 5.358587 4.502336 2.886799 2.803482 0.000000 3.670828 1.486944 2.467131 2.493485 4.130166 3.947439 0.000000 3.652487 2.469129 1.478831 3.242967 4.020868 3.415037 1.535881 0.000000 2.826257 2.376305 3.868473 1.473844 3.115553 3.715323 1.535288 2.591600 0.000000 5.990386 1.417171 2.479001 4.896913 6.139807 6.095679 2.435516 2.779572 3.682293 0.000000 6.021090 2.482275 1.413341 5.225246 6.305487 5.748141 2.794284 2.415184 4.253405 1.421563 0.000000 7.290909 2.420731 3.758503 6.091230 7.332659 7.488166 3.723560 4.176811 4.795904 1.409097 2.453775 0.000000 7.345872 3.760022 2.421652 6.612208 7.617830 6.922636 4.194751 3.702756 5.661610 2.450578 1.409667 2.832813 0.000000 8.416622 3.718632 4.238310 7.316386 8.484177 8.421578 4.862962 5.028897 6.079291 2.440352 2.825420 1.411753 2.450872 0.000000 8.440571 4.238289 3.718661 7.537784 8.610775 8.175828 5.049918 4.840002 6.440367 2.821811 2.441986 2.450386 1.411499 1.416613 0.000000 1.893145 6.400030 6.709770 2.771194 2.913983 2.881304 5.137718 5.397496 4.089153 7.554716 7.682709 8.802522 9.022488 9.993272 10.090031 0.000000 4.042731 2.120116 2.687732 2.655959 4.841669 4.149374 1.108033 2.173689 2.179560 2.817131 3.037162 4.022112 4.321331 5.064362 5.182800 5.261619 0.000000 3.802686 2.706920 2.122572 3.684471 3.710245 3.736160 2.181406 1.108689 2.844577 3.015587 2.785752 4.288442 3.979016 5.138509 5.015087 5.658306 3.094923 0.000000 3.059992 3.442334 2.066771 3.045381 3.723099 2.449738 2.199726 1.101698 2.915629 3.826300 3.309466 5.233324 4.479886 6.039284 5.728147 4.761640 2.540226 1.809812 0.000000 3.675032 2.482801 4.621292 2.053361 3.903355 4.707569 2.164081 3.512321 1.104663 3.887282 4.742582 4.759292 6.111892 6.125864 6.698068 4.590129 2.564641 3.769733 3.942925 0.000000 2.797439 2.748823 4.171053 2.136068 2.482901 3.821615 2.203039 2.790282 1.109295 3.986236 4.550468 5.047901 5.930045 6.317322 6.690813 4.227124 3.110899 2.596646 3.157746 1.794995 0.000000 7.532711 2.611817 4.634416 6.203978 7.486302 7.945207 4.063149 4.794462 4.850495 2.158966 3.436229 1.094669 3.927196 2.193331 3.452841 8.930922 4.391304 4.847183 5.853178 4.582586 5.076622 0.000000 7.624875 4.635654 2.612858 7.087021 7.970592 6.975637 4.808813 4.042984 6.290002 3.432645 2.157331 3.927021 1.094515 3.453485 2.193744 9.311451 4.872562 4.348521 4.612196 6.860495 6.549490 5.021196 0.000000 9.408195 4.591566 5.333087 8.244847 9.419123 9.480673 5.837322 6.091925 6.967567 3.430395 3.920246 2.172529 3.443958 1.094839 2.184092 10.953070 6.026076 6.156067 7.116703 6.901665 7.184272 2.526595 4.363986 0.000000 9.446737 5.333063 4.592134 8.592600 9.622007 9.090302 6.113446 5.813745 7.522938 3.916666 3.431651 3.443395 2.172214 2.183601 1.094865 11.110116 6.202608 5.972894 6.643670 7.790491 7.763107 4.363072 2.527311 2.520438 0.000000 2.435012 6.425527 7.186775 2.886365 3.007516 3.766305 5.328972 5.808156 4.051238 7.693423 8.013225 8.845305 9.396475 10.115578 10.360431 1.097081 5.523906 5.984974 5.347286 4.332410 4.116133 8.839989 9.795605 11.016645 11.414670 0.000000 2.431501 6.461440 6.664987 2.804310 3.778285 3.037112 5.134054 5.484323 4.263282 7.566069 7.647924 8.817138 8.955228 9.973531 10.032921 1.097829 5.022905 5.946778 4.798596 4.699151 4.662143 8.976492 9.216827 10.938167 11.034575 1.825459 0.000000 2.437850 7.278322 7.327424 3.754523 3.209026 3.085357 5.989545 6.033845 5.003915 8.376023 8.395884 9.660775 9.698621 10.811449 10.827999 1.098642 6.162922 6.208459 5.295164 5.590691 5.003503 9.838683 9.903272 11.795703 11.823092 1.831947 1.828863 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H12O5S</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="3.401829"
                                 y3="0.241107"
                                 z3="0.178851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.286541"
                                 y3="-1.334527"
                                 z3="0.003361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.428479"
                                 y3="1.575426"
                                 z3="-0.191035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.295243"
                                 y3="-0.931427"
                                 z3="-0.811474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.363558"
                                 y3="-0.240231"
                                 z3="1.726263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.069186"
                                 y3="1.780421"
                                 z3="-0.194628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.13575"
                                 y3="-0.509761"
                                 z3="-0.4510">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.195873"
                                 y3="0.869926"
                                 z3="0.221145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.088051"
                                 y3="-1.360641"
                                 z3="-0.082996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.521405"
                                 y3="-0.639443"
                                 z3="0.021835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.589549"
                                 y3="0.776344"
                                 z3="-0.086544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.702284"
                                 y3="-1.398337"
                                 z3="0.144952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.843425"
                                 y3="1.420385"
                                 z3="-0.099411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.956199"
                                 y3="-0.74969"
                                 z3="0.144066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.026734"
                                 y3="0.658956"
                                 z3="0.011646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.992457"
                                 y3="-0.307291"
                                 z3="-0.688998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.197471"
                                 y3="-0.389202"
                                 z3="-1.550723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.18741"
                                 y3="0.757149"
                                 z3="1.32405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.635361"
                                 y3="1.5196"
                                 z3="-0.096209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.916582"
                                 y3="-2.400396"
                                 z3="-0.414338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.270657"
                                 y3="-1.368573"
                                 z3="1.011137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.619517"
                                 y3="-2.486474"
                                 z3="0.231016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.868081"
                                 y3="2.511033"
                                 z3="-0.187966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.872019"
                                 y3="-1.34199"
                                 z3="0.239611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.998055"
                                 y3="1.164111"
                                 z3="0.00259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.123834"
                                 y3="-1.366799"
                                 z3="-0.436472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.815283"
                                 y3="-0.148907"
                                 z3="-1.760797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.792101"
                                 y3="0.332747"
                                 z3="-0.291587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                        </bondArray>
                        <formula concise="C10H12O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.16899999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12O5S/c1-16(11,12)14-7-8-6-13-9-4-2-3-5-10(9)15-8/h2-5,8H,6-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,13,12,8,9,7,11,10,5,6,3,4,2,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.1,12.1/rA:28SOOOO1O1CCCC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1;s1;s1;s2;s3s7;s4s7;s2;s3s10;s10;s11;s12;s13s14;s1;s7;s8;s8;s9;s9;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4434275 0.2005268 0.1862955</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= 7750 NPrTT= 39152 LenC2= 6736 LenP2D= 21831.</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= 192 RedAO= T EigKep= 6.97D-04 NBF= 192</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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= 187 188 188 188 188 MxSgAt= 28 MxSgA2= 28.</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">-1160.67261784001</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.28606234789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.386555492121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.73439635530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.448334007418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.12540871451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.608987640790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.09522606129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.030182653226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.09512948952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000096571770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1156.99251583753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.102613651988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1147.04841440298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">9.944101434554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1153.52030795449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-6.471893551513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.86385871261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-7.343550758118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.21342963839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.349570925781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.20905501443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.004374623959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.22236745091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013312436478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.24184426854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019476817629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.24326779652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001423527985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.24340051340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000132716879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.24343367822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033164823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.24343780615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004127925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.24343944583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001639678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.24344082435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001378523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.24344100040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000176054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.24344103851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.24344104007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.24344104026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.24344104033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1161.24344104032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1161.24344104</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">26</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.156694732624e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.185912021542e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.640484267257e+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=175378906.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131818 IEndB=      131818 NGot=   402653184 MDV=   230868711</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   230868711 LenY=   230831406</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=  18528 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 402652708 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=175255538.</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= 18528 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 9.42D-15 1.15D-09 XBig12= 3.64D+02 8.97D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 9.42D-15 1.15D-09 XBig12= 2.94D+02 2.72D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 9.42D-15 1.15D-09 XBig12= 1.11D+00 1.68D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 9.42D-15 1.15D-09 XBig12= 5.80D-04 2.40D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">67 vectors produced by pass 4 Test12= 9.42D-15 1.15D-09 XBig12= 8.31D-08 2.95D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 9.42D-15 1.15D-09 XBig12= 6.23D-12 2.11D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 9.42D-15 1.15D-09 XBig12= 1.17D-15 5.59D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 415 with 87 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 150.01 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">216.663 4.576 140.475 -3.753 -3.801 92.878</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">337.954 15.484 349.513 3.999 -21.213 213.014</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">PT1435.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-26T13:01:21.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-88.33143 -18.82395 -18.80529 -18.80294 -18.79959 -18.79369 -9.98137 -9.97590 -9.97404 -9.96353 -9.96155 -9.95844 -9.90511 -9.90361 -9.90258 -9.90222 -7.92265 -5.94242 -5.94107 -5.93971 -1.01795 -0.98975 -0.95567 -0.94006 -0.91753 -0.77915 -0.75349 -0.72229 -0.68355 -0.65879 -0.63989 -0.61248 -0.57259 -0.55349 -0.52053 -0.49836 -0.49566 -0.46660 -0.46053 -0.45955 -0.44818 -0.43549 -0.42157 -0.41524 -0.40615 -0.39625 -0.39112 -0.38339 -0.38125 -0.35602 -0.34620 -0.33024 -0.32437 -0.32091 -0.29328 -0.28810 -0.28162 -0.28088 -0.27710 -0.27182 -0.26584 -0.25666 -0.20781 -0.18557</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="128">-0.14291 -0.08448 -0.03395 -0.03307 -0.02234 -0.00596 0.00607 0.05736 0.07250 0.08374 0.09933 0.10734 0.11589 0.12060 0.12565 0.12932 0.13075 0.14086 0.14769 0.15046 0.16012 0.16141 0.16527 0.18306 0.20457 0.20892 0.21576 0.21776 0.22792 0.23557 0.25035 0.25424 0.26213 0.27766 0.28174 0.29160 0.29822 0.31939 0.33935 0.34694 0.35135 0.35616 0.36271 0.36769 0.37297 0.38460 0.39980 0.41040 0.41277 0.41418 0.42603 0.43764 0.43978 0.45694 0.48035 0.48698 0.48901 0.49805 0.52514 0.57290 0.60659 0.60838 0.61338 0.62242 0.62867 0.63310 0.65511 0.67094 0.68883 0.69904 0.70761 0.72709 0.75600 0.80078 0.80770 0.82408 0.84108 0.85779 0.87796 0.89039 0.91019 0.92847 0.94419 0.94795 0.96631 0.98523 0.99624 1.01497 1.01817 1.04242 1.04951 1.05962 1.07105 1.11060 1.13126 1.13913 1.18525 1.20988 1.21156 1.23169 1.30666 1.32453 1.35512 1.44158 1.48071 1.63383 1.77571 1.78091 5.00736 5.03643 5.10190 7.19078 22.27984 22.46195 22.47771 22.53042 22.55683 22.57460 22.61081 22.62842 22.66677 22.77193 41.36185 41.38038 41.45712 41.55393 41.56126 191.40809</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">S O O O O O C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">1.038181 -0.297311 -0.257097 -0.391643 -0.511859 -0.500871 -0.015985 -0.349495 -0.384409 0.236249 0.245824 -0.368110 -0.373248 -0.226392 -0.223983 -0.719592 0.254166 0.221735 0.271938 0.264582 0.257377 0.246993 0.250419 0.228429 0.228827 0.291345 0.296355 0.287574</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">S O O O O O C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">1.038181 -0.297311 -0.257097 -0.391643 -0.511859 -0.500871 0.238181 0.144178 0.137550 0.236249 0.245824 -0.121117 -0.122829 0.002037 0.004843 0.155683</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">1.37646183e+00 -9.74245407e-01 -6.87222279e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.16662601e+02 4.57561395e+00 1.40474935e+02 -3.75309516e+00 -3.80144715e+00 9.28780791e+01</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">-3.9512 -0.0017 0.0006 0.0016 7.1975 11.9787 24.2507 27.5174 61.7321</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="78">23.7558 27.2967 61.7031 70.8773 125.6482 146.1148 156.4037 166.5687 183.0151 221.2970 250.1322 279.9518 291.0161 305.2900 345.9929 372.2015 403.1848 414.2314 449.1611 470.3166 486.2473 517.7014 549.8550 578.1524 604.9320 641.3454 711.6003 721.7546 753.9521 813.3793 835.2708 845.3416 849.3441 899.1146 912.6496 932.2030 936.7707 965.7755 978.4159 998.8895 1024.6483 1038.7540 1042.6412 1085.6729 1095.0128 1130.8381 1161.2174 1164.9643 1207.9333 1229.5416 1242.6119 1271.8909 1295.4069 1320.2316 1329.1851 1352.9933 1373.7811 1395.5172 1415.2700 1417.1584 1443.9481 1450.0822 1464.3701 1475.2037 1592.7776 1612.2771 2984.2768 2988.2795 3012.1767 3040.7715 3068.2946 3099.7714 3136.9466 3150.6354 3163.3044 3175.1213 3189.5599 3198.6084</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">5.4406 6.5740 6.5766 6.3285 6.7310 3.1693 1.3227 2.2352 4.5557 5.1005 3.2843 7.7993 5.0534 7.1998 9.1210 4.8748 3.2700 3.6222 3.1760 7.2267 5.8625 7.2144 4.1532 6.5368 8.7151 3.7479 4.3284 5.9926 1.2367 5.2298 10.8392 1.9751 1.7341 2.4053 2.9999 1.3789 6.2824 1.2930 6.6966 1.3916 2.0467 1.9358 2.3695 2.5680 2.4610 2.1121 1.0791 2.4098 1.1337 1.8362 1.6885 1.4001 1.2187 1.1309 1.2966 1.2767 1.9368 3.3005 1.0512 1.0502 2.4009 1.0785 1.2246 2.3550 7.5604 7.1001 1.0634 1.0662 1.0813 1.0247 1.1016 1.1014 1.0852 1.0899 1.0947 1.1006 1.1079 1.1079</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0018 0.0029 0.0148 0.0187 0.0626 0.0399 0.0191 0.0365 0.0899 0.1472 0.1211 0.3601 0.2522 0.3954 0.6433 0.3979 0.3132 0.3662 0.3775 0.9418 0.8167 1.1392 0.7398 1.2874 1.8790 0.9083 1.2914 1.8393 0.4142 2.0386 4.4555 0.8316 0.7371 1.1457 1.4722 0.7060 3.2482 0.7105 3.7770 0.8181 1.2661 1.2307 1.5177 1.7834 1.7386 1.5914 0.8573 1.9269 0.9746 1.6355 1.5361 1.3345 1.2049 1.1614 1.3497 1.3770 2.1536 3.7871 1.2405 1.2426 2.9494 1.3361 1.5472 3.0196 11.3007 10.8741 5.5799 5.6097 5.7805 5.5825 6.1105 6.2352 6.2918 6.3741 6.4541 6.5373 6.6409 6.6783</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">3.4831 1.6473 1.3478 1.8275 2.6316 6.5001 1.3088 2.5565 6.4734 2.3239 7.7501 11.1411 0.6752 31.2682 13.5494 15.9661 8.5131 6.4746 6.6791 79.6496 3.2719 8.4686 2.4355 3.8851 61.4487 7.2140 0.3303 7.2503 108.0269 17.3634 56.2345 5.4053 3.9009 7.0688 33.4884 7.9342 165.8492 0.0060 27.6303 21.7525 14.4950 55.7540 29.4736 29.1195 4.6339 4.9517 7.0157 6.2992 1.1347 133.8261 159.1037 3.6202 2.2161 2.2641 20.1942 3.5421 20.6591 13.8446 13.8219 14.1574 5.4155 20.6394 19.4652 184.5246 28.9363 3.1785 5.3647 22.2464 31.9396 0.6510 6.6994 3.3907 1.4465 13.2986 14.4532 15.0735 0.1629 0.1018</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">16 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="6552">0.05 -0.02 -0.02 -0.02 0.01 0.12 -0.02 0.01 0.06 -0.03 -0.02 0.09 0.29 -0.08 -0.03 -0.07 -0.01 0.10 -0.01 0.01 0.14 -0.04 0.02 0.12 -0.01 0.02 0.16 -0.02 0.01 0.03 -0.02 0.01 -0.01 -0.03 0.01 -0.04 -0.02 0.00 -0.11 -0.03 0.00 -0.14 -0.03 0.00 -0.18 -0.06 0.08 -0.27 0.01 0.00 0.13 -0.08 0.03 0.12 -0.02 0.01 0.15 -0.03 0.00 0.22 0.03 0.08 0.15 -0.03 0.01 -0.01 -0.02 0.00 -0.14 -0.04 0.00 -0.19 -0.03 -0.01 -0.26 0.01 0.07 -0.35 -0.22 0.13 -0.24 -0.02 0.08 -0.35 0.02 -0.02 0.08 0.00 0.02 0.02 -0.03 -0.01 -0.27 0.00 0.09 -0.04 0.07 -0.22 0.02 -0.01 0.02 0.28 -0.02 -0.02 -0.10 -0.01 0.05 -0.23 0.00 0.03 -0.07 0.00 0.01 0.03 -0.02 0.00 -0.11 0.01 0.01 0.19 -0.02 -0.01 -0.10 0.01 0.00 0.21 -0.01 -0.01 0.06 -0.01 0.10 -0.05 -0.07 -0.12 -0.11 0.02 0.15 -0.22 -0.02 0.02 -0.31 0.05 0.02 -0.07 -0.04 0.03 -0.07 0.03 0.02 0.31 -0.04 -0.02 -0.22 0.02 0.01 0.33 -0.02 -0.02 0.06 0.00 0.06 -0.20 -0.04 0.24 -0.02 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                        z3="-0.27821"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.995795"
                        y3="-0.76117"
                        z3="-2.018028"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.975383"
                        y3="0.591009"
                        z3="-1.271864"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.16899999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H12O5S/c1-16(11,12)14-7-8-6-13-9-4-2-3-5-10(9)15-8/h2-5,8H,6-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,13,12,8,9,7,11,10,5,6,3,4,2,1/E:(11,12)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.1,12.1/rA:28SOOOO1O1CCCC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1;s1;s1;s2;s3s7;s4s7;s2;s3s10;s10;s11;s12;s13s14;s1;s7;s8;s8;s9;s9;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
