<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000170278</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-4.3114"
                        y3="-0.8762"
                        z3="-0.9809"/>
                  <atom elementType="O" id="a2" x3="1.0032" y3="0.9154" z3="0.4909"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.6344"
                        y3="0.1955"
                        z3="-0.0335"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.6042"
                        y3="-1.0493"
                        z3="-2.4431"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.1969"
                        y3="2.0871"
                        z3="2.0676"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-5.1304"
                        y3="-2.0569"
                        z3="-0.7593"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-4.8877"
                        y3="0.4556"
                        z3="-0.9093"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-1.5045"
                        y3="1.1375"
                        z3="-1.7715"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-2.8318"
                        y3="2.3125"
                        z3="-0.3489"/>
                  <atom elementType="O"
                        id="a10"
                        x3="5.1228"
                        y3="0.2127"
                        z3="-1.7893"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.0333"
                        y3="1.9020"
                        z3="0.5235"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.0513"
                        y3="0.0419"
                        z3="1.1889"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.0723"
                        y3="0.1278"
                        z3="0.2631"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.9915"
                        y3="-0.9172"
                        z3="0.1700"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.1355"
                        y3="1.4751"
                        z3="-0.4373"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.4400"
                        y3="3.2459"
                        z3="0.1284"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.0550"
                        y3="1.1355"
                        z3="1.3155"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.9128"
                        y3="-1.0491"
                        z3="2.0259"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.8713"
                        y3="-2.0282"
                        z3="1.0047"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.8320"
                        y3="-2.0942"
                        z3="1.9327"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.1914"
                        y3="1.2928"
                        z3="-0.6093"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.6316"
                        y3="-0.3190"
                        z3="-0.8037"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.0442"
                        y3="-1.6450"
                        z3="-0.2651"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.3763"
                        y3="-2.2081"
                        z3="0.9518"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.0232"
                        y3="-2.2943"
                        z3="-0.9120"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.4481"
                        y3="1.9409"
                        z3="1.5388"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.7328"
                        y3="1.3828"
                        z3="-1.4534"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.9535"
                        y3="2.2046"
                        z3="-0.4306"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.8889"
                        y3="3.7292"
                        z3="0.9385"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.2327"
                        y3="3.9494"
                        z3="-0.1505"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.7563"
                        y3="3.1472"
                        z3="-0.7222"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.1056"
                        y3="-1.1075"
                        z3="2.7504"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.5670"
                        y3="-2.8606"
                        z3="0.9577"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.7375"
                        y3="-2.9595"
                        z3="2.5822"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.1132"
                        y3="-1.8938"
                        z3="-2.5783"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.5863"
                        y3="1.9239"
                        z3="-2.3522"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.5154"
                        y3="-1.5421"
                        z3="1.8098"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.3028"
                        y3="-2.3361"
                        z3="0.7770"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.7837"
                        y3="-3.1871"
                        z3="1.2260"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.3684"
                        y3="-3.2646"
                        z3="-0.5687"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.5103"
                        y3="-1.8914"
                        z3="-1.7936"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a35" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
               </bondArray>
               <formula concise="C 15 H 16 O 9 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">356.22009999999983</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/C15H16O9S/c1-8(2)14(18)23-7-9(3)24-15(19)10-5-4-6-11(25(20,21)22)12(10)13(16)17/h4-6,9,16,20H,1,7H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,16,20,18,19,15,23,11,12,14,13,21,22,17,8,9,10,5,4,6,7,3,2,1/E:(21,22)/CRV:1.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1,21.1,22.1/rA:41SOOOO1O1O1OO1O1CC3C3C3CCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;s1;;s1;s1;;;;s2;;s12;s1s13;s3s11;s11;s2s5s12;s12;s14;s18s19;s8s9s13;s3s10;s22;s23;s23;s11;s15;s15;s16;s16;s16;s18;s19;s20;s4;s8;s24;s24;s24;s25;s25;/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-13806.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=000170278.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000170278</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">32 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 1 1 2 2 3 3 4 5 8 8 9 10 11 11 11 12 12 12 13 13 14 15 15 16 16 16 18 18 19 19 20 22 23 23 24 24 24 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">4 6 7 14 11 17 15 22 35 17 21 36 21 22 15 16 26 13 17 18 14 21 19 27 28 29 30 31 20 32 20 33 34 23 24 25 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.6334 1.4539 1.4529 1.7517 1.4267 1.3595 1.4315 1.361 0.9862 1.2212 1.3589 0.981 1.232 1.2229 1.5232 1.5212 1.0975 1.3809 1.4848 1.382 1.3949 1.4603 1.3948 1.0969 1.0961 1.0925 1.0959 1.0958 1.3949 1.0862 1.3949 1.0859 1.0861 1.4895 1.498 1.3411 1.095 1.0951 1.0953 1.0856 1.0848</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">4 4 4 6 6 7 11 15 1 21 2 2 2 15 15 16 13 13 17 12 12 14 1 1 13 3 3 3 11 11 27 11 11 11 29 29 30 2 2 5 12 12 20 14 14 20 18 18 19 8 8 9 3 3 10 22 22 24 23 23 23 37 37 38 23 23 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 1 1 1 1 1 2 3 4 8 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">6 7 14 7 14 14 17 22 35 36 15 16 26 16 26 26 17 18 18 14 21 21 13 19 19 11 27 28 27 28 28 29 30 31 30 31 31 5 12 12 20 32 32 20 33 33 19 34 34 9 13 13 10 23 23 24 25 25 37 38 39 38 39 39 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">107.1132 108.2392 105.0366 120.8931 107.7763 106.7356 115.8604 115.6979 115.4061 111.87 108.3138 108.8672 108.5748 111.4675 108.6621 110.8778 120.4951 121.9533 117.5516 119.0374 120.6935 120.269 121.5251 118.4743 120.0006 108.9514 108.3022 109.4574 110.0135 110.4653 109.6129 113.2634 110.5536 111.4312 105.6404 107.5002 108.1544 126.1684 110.5691 123.2625 119.0082 121.39 119.6017 120.0019 121.9707 118.0272 119.9984 119.9753 120.0262 122.5561 112.2427 125.2012 125.8773 109.5643 124.5584 120.3231 117.3101 122.3667 110.5638 110.5681 111.9332 108.7035 107.4717 107.4636 120.8192 122.6822 116.4985</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="85">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">6 7 14 4 4 6 6 7 7 17 17 17 11 11 22 22 22 15 15 36 36 2 2 2 16 16 16 26 26 26 2 2 2 15 15 15 26 26 26 17 17 18 18 13 13 18 18 13 13 17 17 12 12 21 21 12 12 14 14 1 1 13 13 12 12 32 32 14 14 33 33 3 3 10 10 22 22 22 25 25 25 22 22 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">4 4 4 14 14 14 14 14 14 11 11 11 17 17 15 15 15 22 22 21 21 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 21 21 21 21 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 24 24 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="85">35 35 35 13 19 13 19 13 19 15 16 26 5 12 11 27 28 10 23 9 13 3 27 28 3 27 28 3 27 28 29 30 31 29 30 31 29 30 31 14 21 14 21 2 5 2 5 20 32 20 32 1 19 1 19 8 9 8 9 20 33 20 33 19 34 19 34 18 34 18 34 24 25 24 25 37 38 39 37 38 39 40 41 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="85">-52.9369 175.2191 61.4868 69.9805 -109.9953 -176.0597 3.9645 -44.8031 135.2211 178.9739 -59.6604 61.1465 -0.0055 -179.9437 -179.9988 60.3504 -59.1096 -0.0032 -179.9514 0.0898 -179.8524 -59.0261 59.5573 -179.2958 -178.7739 -60.1905 60.9564 58.7454 177.3288 -61.5243 78.7854 -162.8811 -42.5726 -161.7947 -43.4611 76.8473 -40.5965 77.737 -161.9546 179.9978 0.0748 0.0206 -179.9025 -90.0455 90.0142 89.9327 -90.0076 -0.0153 179.951 -179.9932 -0.0269 -179.9927 -0.0173 -0.0693 179.9061 89.9507 -89.9897 -89.9714 90.0882 179.9854 0.1408 0.0092 -179.8354 0.0067 179.9466 -179.9602 -0.0203 -0.0038 -179.9438 179.8468 -0.0931 -0.0507 179.9495 -179.9997 0.0005 -60.3129 60.1238 179.9018 119.6868 -119.8765 -0.0984 -179.9966 -0.004 0.0036 179.9962</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">203</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">246</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 17391 NPrTT= 88982 LenC2= 14239 LenP2D= 43543.</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= 290 RedAO= T EigKep= 5.04D-04 NBF= 290</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290</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 55 out of a maximum of 203</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="117">0.00348 0.00474 0.00689 0.00767 0.00776 0.00839 0.00915 0.01220 0.01358 0.01431 0.01832 0.01896 0.02036 0.02131 0.02166 0.02190 0.02241 0.02266 0.02645 0.02854 0.02877 0.03551 0.04025 0.04506 0.05096 0.05336 0.05652 0.05679 0.05775 0.05866 0.06392 0.07191 0.07241 0.07327 0.07881 0.08322 0.10243 0.10440 0.11723 0.12020 0.14008 0.14563 0.14891 0.15663 0.15759 0.15884 0.15920 0.15987 0.16000 0.16004 0.16012 0.16017 0.16063 0.16150 0.16617 0.17796 0.18460 0.20064 0.20306 0.21571 0.22152 0.23146 0.23759 0.24412 0.24870 0.24926 0.25062 0.25507 0.25610 0.26131 0.26582 0.27311 0.27630 0.29331 0.30467 0.31206 0.32640 0.33496 0.33884 0.34013 0.34084 0.34131 0.34151 0.34195 0.34224 0.34234 0.34502 0.34980 0.35224 0.35268 0.35299 0.35364 0.35419 0.36233 0.37652 0.39942 0.41590 0.42693 0.45673 0.46283 0.46501 0.46898 0.47415 0.48860 0.51299 0.51682 0.52257 0.56244 0.58305 0.63550 0.71130 0.81680 0.87109 0.91229 0.93376 0.94457 4.52899</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.73078890D-06.</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">0.00188426 0.00000171 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000124 0.00000024 0.00000024</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="193">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="193">3.45150 3.04313 3.05652 3.60604 2.83515 2.62200 2.81259 2.62159 1.92643 2.37096 2.63838 1.93730 2.34616 2.39327 2.88892 2.90666 2.08903 2.70098 2.83989 2.68209 2.66237 2.87194 2.64982 2.08520 2.08336 2.07957 2.08804 2.08590 2.65977 2.06827 2.66854 2.06969 2.06701 2.82274 2.86101 2.57647 2.08728 2.08728 2.08332 2.06923 2.06973 1.84455 1.92063 1.74272 2.12856 1.88132 1.90645 2.07476 2.07329 1.81448 1.97721 1.82874 1.93181 1.88046 1.92687 1.94760 1.94458 2.16784 2.09193 2.02322 2.03533 2.11586 2.13199 2.10281 2.00942 2.17086 1.93606 1.91739 1.83544 1.93369 1.91015 1.92888 1.92983 1.91691 1.92925 1.88289 1.90383 1.90027 2.16081 1.95566 2.16652 2.11805 2.05240 2.11273 2.06080 2.08797 2.13440 2.08789 2.10101 2.09418 2.17239 1.91799 2.19214 2.14418 1.94894 2.18996 2.07453 2.04300 2.16565 1.93962 1.93894 1.92981 1.86066 1.89661 1.89612 2.11516 2.11237 2.05565 -3.01466 0.93948 -1.06390 1.22613 -1.90125 -3.13520 0.02060 -0.78805 2.36775 3.13522 -1.07083 1.05927 -0.25660 2.90553 2.05333 -0.09052 -2.16649 -0.01730 3.10968 0.44251 -2.66181 -1.25626 0.87814 3.00944 2.94647 -1.20232 0.92898 0.77386 2.90825 -1.24363 1.11874 -3.08845 -0.99129 3.13552 -1.07167 1.02549 -0.97332 1.10268 -3.08335 3.06527 -0.07873 -0.05448 3.08470 -0.24841 2.91380 2.87212 -0.24886 0.02065 -3.12596 -3.10086 0.03572 -3.07504 0.05097 0.06899 -3.08819 1.93302 -1.17078 -1.21112 1.96827 3.11605 -0.02055 -0.01071 3.13588 0.02131 -3.13642 -3.11509 0.01036 -0.02641 3.13126 3.11004 -0.01547 0.04110 -3.10103 -3.11557 0.02549 -1.04317 1.02546 3.13220 2.09900 -2.11556 -0.00882 -3.13812 0.00653 0.00290 -3.13563</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="193">-0.00018 0.00012 0.00017 0.00002 0.00030 0.00027 0.00004 -0.00016 -0.00002 -0.00013 -0.00033 0.00013 0.00015 -0.00007 0.00011 -0.00001 -0.00001 0.00005 0.00015 0.00002 0.00000 -0.00025 -0.00010 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00008 0.00000 -0.00001 -0.00004 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00011 -0.00001 -0.00003 0.00004 -0.00007 -0.00004 -0.00136 0.00013 0.00027 0.00028 0.00066 -0.00031 -0.00012 -0.00024 -0.00013 0.00015 0.00074 -0.00017 -0.00057 0.00001 0.00036 -0.00037 -0.00012 0.00002 0.00010 0.00018 -0.00001 -0.00011 0.00013 -0.00022 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00051 0.00113 -0.00062 0.00014 -0.00005 -0.00009 -0.00006 0.00002 0.00004 -0.00002 0.00000 0.00002 0.00025 -0.00045 0.00021 0.00000 0.00005 -0.00006 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00005 -0.00007 0.00000 -0.00006 -0.00004 0.00002 0.00004 -0.00002 0.00000 0.00002 -0.00004 -0.00012 -0.00007 -0.00021 0.00045 0.00016 0.00022 0.00023 0.00014 0.00008 -0.00008 -0.00024 -0.00004 -0.00009 -0.00014 0.00007 0.00002 -0.00006 0.00014 0.00009 -0.00025 -0.00025 -0.00025 0.00023 0.00024 0.00024 0.00000 0.00000 0.00000 0.00012 0.00018 0.00003 0.00009 0.00006 -0.00008 0.00015 0.00001 -0.00002 0.00002 -0.00012 -0.00008 0.00000 -0.00002 -0.00005 -0.00008 0.00025 0.00008 0.00031 0.00014 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00005 -0.00004 0.00002 0.00001 0.00000 -0.00001 0.00004 0.00004 -0.00005 -0.00005 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="193">0.00047 -0.00004 0.00005 -0.00007 0.00002 0.00001 0.00000 0.00000 -0.00005 0.00006 -0.00019 0.00002 0.00000 -0.00010 -0.00002 -0.00001 0.00000 0.00004 -0.00007 0.00001 -0.00007 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00004 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00008 -0.00004 -0.00020 -0.00004 0.00005 0.00012 -0.00022 -0.00002 0.00040 0.00009 0.00020 -0.00002 -0.00006 -0.00009 -0.00003 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00004 0.00000 0.00003 0.00014 -0.00001 -0.00013 0.00019 -0.00021 0.00001 -0.00001 0.00004 -0.00002 -0.00007 0.00001 0.00005 -0.00006 0.00008 -0.00002 -0.00001 -0.00008 0.00009 -0.00001 0.00004 -0.00003 0.00000 0.00001 -0.00001 0.00030 -0.00021 -0.00008 -0.00012 0.00009 0.00003 0.00002 0.00003 -0.00005 0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 -0.00051 -0.00049 -0.00051 0.00110 0.00155 0.00112 0.00157 0.00120 0.00165 -0.00133 -0.00134 -0.00136 0.00109 0.00130 -0.00104 -0.00137 -0.00129 0.00104 0.00085 -0.00024 -0.00025 -0.00112 -0.00091 -0.00092 -0.00116 -0.00095 -0.00096 -0.00110 -0.00089 -0.00090 -0.00055 -0.00061 -0.00054 -0.00038 -0.00044 -0.00037 -0.00047 -0.00054 -0.00047 0.00027 0.00021 0.00022 0.00016 0.00083 0.00104 0.00088 0.00108 -0.00012 -0.00021 -0.00016 -0.00025 0.00017 -0.00032 0.00023 -0.00026 -0.00055 -0.00057 -0.00061 -0.00063 -0.00017 -0.00034 0.00029 0.00012 0.00009 0.00008 0.00018 0.00017 -0.00017 -0.00015 0.00001 0.00002 -0.00030 -0.00021 -0.00049 -0.00040 0.00006 0.00005 0.00005 -0.00004 -0.00004 -0.00005 -0.00016 -0.00007 -0.00006 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="193">-0.00285 0.00047 0.00034 0.00087 0.00030 0.00030 -0.00009 -0.00029 -0.00014 -0.00017 -0.00025 0.00017 0.00023 0.00004 -0.00001 0.00010 -0.00004 -0.00006 -0.00017 -0.00013 -0.00003 -0.00024 -0.00009 -0.00003 -0.00001 -0.00004 -0.00004 0.00000 0.00008 0.00000 -0.00001 -0.00002 -0.00001 0.00003 -0.00004 -0.00003 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00007 0.00021 0.00028 0.00010 -0.00041 -0.00020 -0.00022 -0.00018 0.00112 -0.00001 -0.00022 0.00022 -0.00017 0.00007 -0.00018 0.00024 -0.00008 -0.00003 0.00012 -0.00010 -0.00004 0.00014 -0.00018 -0.00006 0.00025 -0.00028 0.00007 0.00028 -0.00017 0.00023 -0.00011 0.00020 -0.00017 0.00003 0.00015 -0.00013 -0.00007 0.00028 -0.00007 -0.00022 0.00007 0.00023 -0.00030 -0.00021 0.00001 0.00020 0.00003 -0.00009 0.00005 -0.00045 0.00032 0.00012 0.00008 0.00005 -0.00013 0.00010 -0.00011 0.00001 -0.00003 0.00000 -0.00004 0.00006 0.00001 0.00001 0.00008 0.00002 -0.00010 -0.00057 -0.00090 -0.00089 0.00079 -0.00045 0.00086 -0.00039 0.00050 -0.00074 0.00276 0.00283 0.00316 -0.00236 -0.00188 0.00113 0.00149 0.00142 0.00005 0.00034 0.00025 0.00052 0.00224 0.00201 0.00192 0.00206 0.00184 0.00174 0.00182 0.00159 0.00150 0.00085 0.00105 0.00086 0.00075 0.00095 0.00077 0.00075 0.00095 0.00077 0.00021 0.00134 0.00013 0.00126 -0.00307 -0.00259 -0.00299 -0.00252 0.00000 0.00053 -0.00007 0.00046 -0.00119 0.00017 -0.00233 -0.00097 0.00273 0.00302 0.00393 0.00422 0.00072 0.00073 -0.00057 -0.00056 -0.00041 -0.00054 -0.00096 -0.00109 0.00067 0.00081 0.00066 0.00080 -0.00010 -0.00021 0.00019 0.00009 0.00045 0.00050 0.00048 0.00056 0.00061 0.00059 0.00021 0.00012 0.00010 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="193">-0.00238 0.00043 0.00039 0.00080 0.00032 0.00031 -0.00009 -0.00029 -0.00020 -0.00011 -0.00044 0.00019 0.00023 -0.00007 -0.00004 0.00009 -0.00004 -0.00001 -0.00024 -0.00011 -0.00011 -0.00024 -0.00008 0.00001 -0.00002 -0.00004 -0.00004 -0.00001 0.00006 -0.00001 0.00001 -0.00003 -0.00001 0.00007 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00015 0.00017 0.00007 0.00006 -0.00036 -0.00008 -0.00044 -0.00020 0.00152 0.00009 -0.00003 0.00020 -0.00023 -0.00002 -0.00021 0.00027 -0.00012 -0.00002 0.00013 -0.00012 -0.00004 0.00016 -0.00022 -0.00006 0.00029 -0.00013 0.00005 0.00015 0.00001 0.00002 -0.00010 0.00019 -0.00013 0.00001 0.00009 -0.00012 -0.00003 0.00021 0.00001 -0.00024 0.00006 0.00015 -0.00020 -0.00022 0.00005 0.00017 0.00004 -0.00008 0.00004 -0.00015 0.00011 0.00004 -0.00004 0.00014 -0.00010 0.00012 -0.00008 -0.00003 0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00006 0.00000 -0.00006 -0.00108 -0.00139 -0.00140 0.00190 0.00110 0.00198 0.00118 0.00170 0.00090 0.00143 0.00150 0.00180 -0.00127 -0.00058 0.00009 0.00012 0.00013 0.00109 0.00119 0.00000 0.00026 0.00111 0.00110 0.00099 0.00090 0.00088 0.00078 0.00072 0.00070 0.00060 0.00030 0.00043 0.00032 0.00038 0.00051 0.00040 0.00028 0.00042 0.00030 0.00048 0.00155 0.00035 0.00142 -0.00224 -0.00156 -0.00212 -0.00143 -0.00012 0.00032 -0.00023 0.00021 -0.00102 -0.00014 -0.00210 -0.00123 0.00218 0.00245 0.00331 0.00359 0.00055 0.00038 -0.00028 -0.00044 -0.00032 -0.00046 -0.00078 -0.00092 0.00051 0.00065 0.00067 0.00082 -0.00040 -0.00041 -0.00030 -0.00031 0.00051 0.00055 0.00053 0.00052 0.00057 0.00054 0.00005 0.00005 0.00004 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="193">3.44912 3.04356 3.05691 3.60684 2.83547 2.62231 2.81250 2.62131 1.92623 2.37084 2.63793 1.93749 2.34640 2.39320 2.88888 2.90674 2.08899 2.70097 2.83965 2.68198 2.66227 2.87171 2.64974 2.08520 2.08334 2.07953 2.08801 2.08590 2.65984 2.06826 2.66855 2.06966 2.06700 2.82281 2.86098 2.57646 2.08726 2.08728 2.08330 2.06921 2.06973 1.84469 1.92079 1.74279 2.12862 1.88096 1.90637 2.07432 2.07309 1.81601 1.97730 1.82871 1.93201 1.88022 1.92685 1.94739 1.94484 2.16772 2.09192 2.02336 2.03522 2.11582 2.13215 2.10259 2.00936 2.17115 1.93593 1.91744 1.83560 1.93370 1.91017 1.92878 1.93001 1.91677 1.92926 1.88298 1.90371 1.90024 2.16102 1.95568 2.16628 2.11810 2.05255 2.11252 2.06058 2.08802 2.13457 2.08792 2.10093 2.09422 2.17224 1.91809 2.19218 2.14414 1.94908 2.18986 2.07465 2.04292 2.16562 1.93963 1.93893 1.92978 1.86069 1.89661 1.89612 2.11522 2.11237 2.05559 -3.01573 0.93809 -1.06530 1.22803 -1.90015 -3.13322 0.02178 -0.78635 2.36866 3.13666 -1.06933 1.06106 -0.25787 2.90495 2.05342 -0.09040 -2.16636 -0.01621 3.11087 0.44251 -2.66154 -1.25514 0.87924 3.01044 2.94737 -1.20143 0.92976 0.77458 2.90896 -1.24303 1.11904 -3.08801 -0.99097 3.13590 -1.07116 1.02589 -0.97304 1.10309 -3.08305 3.06575 -0.07718 -0.05414 3.08612 -0.25065 2.91224 2.87000 -0.25029 0.02053 -3.12563 -3.10109 0.03592 -3.07606 0.05082 0.06689 -3.08942 1.93520 -1.16832 -1.20780 1.97186 3.11659 -0.02017 -0.01099 3.13543 0.02100 -3.13689 -3.11587 0.00944 -0.02591 3.13191 3.11072 -0.01465 0.04069 -3.10145 -3.11587 0.02518 -1.04266 1.02601 3.13273 2.09952 -2.11499 -0.00828 -3.13807 0.00658 0.00294 -3.13559</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">0.001364 0.000204 0.006650 0.001884</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">-2.518606e-06</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="41">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 1 1 2 2 3 3 4 5 8 8 9 10 11 11 11 12 12 12 13 13 14 15 15 16 16 16 18 18 19 19 20 22 23 23 24 24 24 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">4 6 7 14 11 17 15 22 35 17 21 36 21 22 15 16 26 13 17 18 14 21 19 27 28 29 30 31 20 32 20 33 34 23 24 25 37 38 39 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.8265 1.6104 1.6174 1.9082 1.5003 1.3875 1.4884 1.3873 1.0194 1.2547 1.3962 1.0252 1.2415 1.2665 1.5287 1.5381 1.1055 1.4293 1.5028 1.4193 1.4089 1.5198 1.4022 1.1034 1.1025 1.1005 1.1049 1.1038 1.4075 1.0945 1.4121 1.0952 1.0938 1.4937 1.514 1.3634 1.1045 1.1045 1.1024 1.095 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">4 4 4 6 6 7 11 15 1 21 2 2 2 15 15 16 13 13 17 12 12 14 1 1 13 3 3 3 11 11 27 11 11 11 29 29 30 2 2 5 12 12 20 14 14 20 18 18 19 8 8 9 3 3 10 22 22 24 23 23 23 37 37 38 23 23 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 1 1 1 1 1 2 3 4 8 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">6 7 14 7 14 14 17 22 35 36 15 16 26 16 26 26 17 18 18 14 21 21 13 19 19 11 27 28 27 28 28 29 30 31 30 31 31 5 12 12 20 32 32 20 33 33 19 34 34 9 13 13 10 23 23 24 25 25 37 38 39 38 39 39 40 41 41</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">105.6847 110.0437 99.8506 121.9577 107.7918 109.2314 118.8748 118.7906 103.9621 113.2858 104.779 110.6847 107.7421 110.4018 111.5891 111.416 124.208 119.859 115.9221 116.6159 121.23 122.154 120.4821 115.1313 124.3811 110.9283 109.8584 105.1632 110.792 109.4437 110.5168 110.5711 109.8307 110.5379 107.8818 109.0815 108.8774 123.805 112.0512 124.1325 121.3552 117.5938 121.0504 118.0753 119.632 122.292 119.6271 120.3789 119.9875 124.469 109.8925 125.6005 122.8523 111.6662 125.4756 118.862 117.0552 124.0828 111.1322 111.0931 110.5699 106.6077 108.6679 108.6398 121.1896 121.0299 117.7802</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0014|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =    0.0003|-DE/DX =    0.0007|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0007|-DE/DX =   -0.0002|-DE/DX =   -0.0006|-DE/DX =    0.0|-DE/DX =    0.0004|-DE/DX =   -0.0004|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0005|-DE/DX =    0.0011|-DE/DX =   -0.0006|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0005|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="84">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">6 7 14 4 4 6 6 7 7 17 17 17 11 11 22 22 22 15 15 36 36 2 2 2 16 16 16 26 26 26 2 2 2 15 15 15 26 26 26 17 17 18 18 13 13 18 18 13 13 17 17 12 12 21 21 12 12 14 14 1 1 13 13 12 12 32 32 14 14 33 33 3 3 10 10 22 22 22 25 25 25 22 22 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">4 4 4 14 14 14 14 14 14 11 11 11 17 17 15 15 15 22 22 21 21 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 21 21 21 21 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="84">35 35 35 13 19 13 19 13 19 15 16 26 5 12 11 27 28 10 23 9 13 3 27 28 3 27 28 3 27 28 29 30 31 29 30 31 29 30 31 14 21 14 21 2 5 2 5 20 32 20 32 1 19 1 19 8 9 8 9 20 33 20 33 19 34 19 34 18 34 18 34 24 25 24 25 37 38 39 37 38 39 40 41 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="84">-172.727 53.8282 -60.9569 70.2522 -108.9337 -179.6335 1.1805 -45.1519 135.6622 179.6351 -61.3538 60.6914 -14.7024 166.4744 117.6472 -5.1864 -124.1309 -0.9914 178.1714 25.354 -152.5103 -71.9781 50.3139 172.4283 168.8203 -68.8877 53.2268 44.3386 166.6307 -71.2549 64.0991 -176.9549 -56.7967 179.6521 -61.402 58.7563 -55.7671 63.1788 -176.663 175.6271 -4.5112 -3.1216 176.7402 -14.2331 166.9482 164.5603 -14.2584 1.1832 -179.1043 -177.6662 2.0463 -176.1869 2.9201 3.9527 -176.9403 110.754 -67.0805 -69.392 112.7735 178.5364 -1.1775 -0.6136 179.6726 1.2211 -179.7038 -178.4815 0.5936 -1.5133 179.4079 178.1924 -0.8864 2.3546 -177.676 -178.509 1.4604 -59.769 58.7546 179.462 120.2639 -121.2125 -0.5051 -179.8013 0.3742 0.1664</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0004|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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="-4.3114"
                                 y3="-0.8762"
                                 z3="-0.9809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.0032" y3="0.9154" z3="0.4909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.6344"
                                 y3="0.1955"
                                 z3="-0.0335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.6042"
                                 y3="-1.0493"
                                 z3="-2.4431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.1969"
                                 y3="2.0871"
                                 z3="2.0676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.1304"
                                 y3="-2.0569"
                                 z3="-0.7593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.8877"
                                 y3="0.4556"
                                 z3="-0.9093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-1.5045"
                                 y3="1.1375"
                                 z3="-1.7715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.8318"
                                 y3="2.3125"
                                 z3="-0.3489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.1228"
                                 y3="0.2127"
                                 z3="-1.7893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.0333"
                                 y3="1.9020"
                                 z3="0.5235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.0513"
                                 y3="0.0419"
                                 z3="1.1889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.0723"
                                 y3="0.1278"
                                 z3="0.2631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.9915"
                                 y3="-0.9172"
                                 z3="0.1700">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.1355"
                                 y3="1.4751"
                                 z3="-0.4373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.4400"
                                 y3="3.2459"
                                 z3="0.1284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.0550"
                                 y3="1.1355"
                                 z3="1.3155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.9128"
                                 y3="-1.0491"
                                 z3="2.0259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.8713"
                                 y3="-2.0282"
                                 z3="1.0047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.8320"
                                 y3="-2.0942"
                                 z3="1.9327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.1914"
                                 y3="1.2928"
                                 z3="-0.6093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.6316"
                                 y3="-0.3190"
                                 z3="-0.8037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.0442"
                                 y3="-1.6450"
                                 z3="-0.2651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.3763"
                                 y3="-2.2081"
                                 z3="0.9518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.0232"
                                 y3="-2.2943"
                                 z3="-0.9120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.4481"
                                 y3="1.9409"
                                 z3="1.5388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.7328"
                                 y3="1.3828"
                                 z3="-1.4534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.9535"
                                 y3="2.2046"
                                 z3="-0.4306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.8889"
                                 y3="3.7292"
                                 z3="0.9385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.2327"
                                 y3="3.9494"
                                 z3="-0.1505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.7563"
                                 y3="3.1472"
                                 z3="-0.7222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.1056"
                                 y3="-1.1075"
                                 z3="2.7504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.5670"
                                 y3="-2.8606"
                                 z3="0.9577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.7375"
                                 y3="-2.9595"
                                 z3="2.5822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.1132"
                                 y3="-1.8938"
                                 z3="-2.5783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.5863"
                                 y3="1.9239"
                                 z3="-2.3522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.5154"
                                 y3="-1.5421"
                                 z3="1.8098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.3028"
                                 y3="-2.3361"
                                 z3="0.7770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.7837"
                                 y3="-3.1871"
                                 z3="1.2260">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.3684"
                                 y3="-3.2646"
                                 z3="-0.5687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.5103"
                                 y3="-1.8914"
                                 z3="-1.7936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a36" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 16 O 9 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">356.22009999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H16O9S/c1-8(2)14(18)23-7-9(3)24-15(19)10-5-4-6-11(25(20,21)22)12(10)13(16)17/h4-6,9,16,20H,1,7H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,16,20,18,19,15,23,11,12,14,13,21,22,17,8,9,10,5,4,6,7,3,2,1/E:(21,22)/CRV:1.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1,21.1,22.1/rA:41SOOOO1O1O1OO1O1CC3C3C3CCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;s1;;s1;s1;;;;s2;;s12;s1s13;s3s11;s11;s2s5s12;s12;s14;s18s19;s8s9s13;s3s10;s22;s23;s23;s11;s15;s15;s16;s16;s16;s18;s19;s20;s4;s8;s24;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 5.798362 0.000000 8.073527 2.777853 0.000000 1.633439 5.804872 7.730008 0.000000 5.916385 2.301978 4.761474 6.464759 0.000000 1.453933 6.929547 9.078646 2.485906 7.035874 0.000000 1.452907 6.072452 8.570931 2.502926 5.790279 2.528648 0.000000 3.543829 3.384722 5.506024 3.105138 4.165363 4.937195 3.557305 0.000000 3.571617 4.167059 6.811234 4.035341 3.582314 4.954154 2.826455 2.272915 0.000000 9.531177 4.760694 2.301839 8.841981 6.832881 10.551782 10.052040 6.691538 8.352220 0.000000 7.087795 1.426726 2.405392 7.020847 2.718878 8.284749 7.214238 4.285734 4.959717 4.212812 0.000000 4.022337 2.339055 4.844960 4.571591 2.384315 4.983924 4.392215 3.188996 3.269653 6.856993 3.662989 0.000000 2.751204 3.182909 5.714804 3.325026 3.257637 3.894893 3.067320 2.341258 2.392551 7.482581 4.480128 1.380915 0.000000 1.751681 4.406703 6.721761 2.687219 4.520674 2.595652 2.577798 3.194117 3.275015 8.423621 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3447168 0.1021896 0.0948847</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
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                             rows="290">0.74092 1.22755 0.97511 1.00594 1.16368 0.36539 1.80008 1.80145 1.79730 0.20815 0.20652 0.20860 0.74988 0.77489 0.72086 0.43083 0.21939 0.44076 1.13232 0.85928 0.94978 0.88317 1.04829 1.20433 1.20424 0.17600 0.37650 0.37762 1.13230 0.85932 0.94745 0.88078 1.15053 1.09038 1.22005 0.30754 0.24801 0.39702 1.13234 0.85942 0.93961 0.94564 1.23291 1.15353 1.07970 0.46367 0.37996 0.38290 1.13250 0.85913 0.97733 0.85362 1.24721 1.09148 1.05401 0.41343 0.25322 0.30460 1.13255 0.85901 0.96071 1.00859 1.14759 1.03971 1.21771 0.39297 0.32938 0.45255 1.13261 0.85895 0.96662 1.02684 1.19555 0.98081 1.21239 0.41619 0.26398 0.43679 1.13230 0.85939 0.95324 0.87216 1.22768 1.18895 1.05704 0.45066 0.39043 0.24619 1.13255 0.85907 0.98139 0.86322 1.03817 1.08775 1.24630 0.30554 0.23526 0.41311 1.13247 0.85921 0.97407 0.83978 1.13320 1.21440 1.05467 0.37584 0.37645 0.26464 1.17435 0.81405 0.74810 0.51971 0.80361 0.81788 0.96521 0.01513 0.02157 0.12523 1.17422 0.81372 0.76033 0.38232 0.88122 0.90142 0.87575 -0.06047 -0.03072 -0.02235 1.17420 0.81364 0.76097 0.37551 0.89143 0.88945 0.88071 -0.09660 -0.01130 0.02995 1.17420 0.81371 0.74275 0.58745 0.87068 0.93716 0.87126 0.04385 0.16496 0.14917 1.17431 0.81409 0.74762 0.61336 0.92329 0.76235 0.94357 0.13093 0.05194 0.14138 1.17415 0.81429 0.72314 0.70303 0.93038 0.87697 0.94239 0.20017 0.15497 0.22489 1.17445 0.81371 0.80035 0.26935 0.83975 0.88049 0.79046 0.07688 0.09079 0.13555 1.17435 0.81395 0.75817 0.55016 0.88978 0.88815 0.85838 0.21263 0.05779 0.18754 1.17435 0.81399 0.75537 0.54595 0.88870 0.90725 0.83594 0.12799 0.16029 0.05491 1.17437 0.81409 0.75779 0.51863 0.86043 0.91168 0.85318 0.03498 0.12941 0.15337 1.17446 0.81372 0.79963 0.27886 0.78173 0.90064 0.82291 0.15234 0.15207 0.11372 1.17452 0.81390 0.80700 0.20479 0.78069 0.89384 0.82112 0.13394 0.09537 0.11014 1.17441 0.81399 0.76478 0.34050 0.86299 0.85951 0.86715 0.04703 -0.00949 -0.05046 1.17416 0.81427 0.72629 0.71429 0.93035 0.92588 0.89252 0.21104 0.20437 0.17021 1.17443 0.81413 0.75867 0.63172 0.83783 0.90385 0.87985 0.17664 0.23731 0.23527 0.51678 0.23947 0.51322 0.24837 0.51394 0.25518 0.50816 0.19826 0.51250 0.25899 0.51088 0.26599 0.51652 0.21447 0.51049 0.18547 0.51712 0.22446 0.46915 0.12828 0.47472 0.13450 0.51093 0.25250 0.51048 0.24906 0.51355 0.26580 0.51803 0.25231 0.51255 0.22791</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">6.3420 -3.6861 1.5379</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.4949</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-196.1566 -140.2244 -149.7060</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.9133 5.8881 -9.6529</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-34.1276 21.8046 12.3230 6.9133 5.8881 -9.6529</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">289.3820 0.4599 21.5691 84.5040 -35.5615 94.7057 2.1893 -16.9512 -7.5169 18.0389</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12444.4550 -2430.0588 -1450.3326 -477.7803 -143.3594 -38.2730 -72.2596 -48.1244 -58.9604 -2185.7522 -2194.7692 -594.3333 35.8784 -30.0189 -9.2565</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="-3.175108"
                                 y3="-1.432315"
                                 z3="-1.804622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.91347"
                                 y3="1.029368"
                                 z3="0.998779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.606815"
                                 y3="0.575181"
                                 z3="-0.140301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.8251"
                                 y3="-2.612888"
                                 z3="-2.150547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.147902"
                                 y3="1.348753"
                                 z3="3.177844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.517012"
                                 y3="-2.318415"
                                 z3="-1.71885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.056221"
                                 y3="-0.15143"
                                 z3="-2.785092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.033452"
                                 y3="-0.603718"
                                 z3="-1.559273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.610839"
                                 y3="1.635536"
                                 z3="-1.235035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.439443"
                                 y3="-0.129153"
                                 z3="-2.031292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.045812"
                                 y3="1.998737"
                                 z3="1.169098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.246047"
                                 y3="0.157607"
                                 z3="1.56955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.568036"
                                 y3="-0.114178"
                                 z3="0.203771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.706166"
                                 y3="-0.911032"
                                 z3="-0.029876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.868115"
                                 y3="1.866993"
                                 z3="-0.112905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.514147"
                                 y3="3.43416"
                                 z3="1.319965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.021936"
                                 y3="0.906291"
                                 z3="2.016144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.096836"
                                 y3="-0.313397"
                                 z3="2.603343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.55603"
                                 y3="-1.392204"
                                 z3="0.976325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.248492"
                                 y3="-1.06994"
                                 z3="2.316354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.719789"
                                 y3="0.436877"
                                 z3="-0.930473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.318806"
                                 y3="-0.338006"
                                 z3="-1.144146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.179514"
                                 y3="-1.554898"
                                 z3="-1.046229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.162731"
                                 y3="-1.664305"
                                 z3="0.099828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.021635"
                                 y3="-2.505411"
                                 z3="-2.010847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.625058"
                                 y3="1.68736"
                                 z3="2.057678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.221267"
                                 y3="1.947849"
                                 z3="-1.0032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.6483"
                                 y3="2.645738"
                                 z3="-0.130128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.916511"
                                 y3="3.53055"
                                 z3="2.238961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.359922"
                                 y3="4.141784"
                                 z3="1.389492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.889121"
                                 y3="3.708777"
                                 z3="0.452595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.823008"
                                 y3="-0.07133"
                                 z3="3.634997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.42433"
                                 y3="-2.002439"
                                 z3="0.705762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.895645"
                                 y3="-1.420809"
                                 z3="3.125373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.97956"
                                 y3="-2.048296"
                                 z3="-2.076257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.845623"
                                 y3="-0.304984"
                                 z3="-1.99398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.88771"
                                 y3="-0.83115"
                                 z3="0.083444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.644885"
                                 y3="-1.613066"
                                 z3="1.074108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.717143"
                                 y3="-2.615626"
                                 z3="0.045069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.615169"
                                 y3="-3.425549"
                                 z3="-2.002808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.297807"
                                 y3="-2.371918"
                                 z3="-2.821919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a36" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 16 O 9 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">356.22009999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H16O9S/c1-8(2)14(18)23-7-9(3)24-15(19)10-5-4-6-11(25(20,21)22)12(10)13(16)17/h4-6,9,16,20H,1,7H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,16,20,18,19,15,23,11,12,14,13,21,22,17,8,9,10,5,4,6,7,3,2,1/E:(21,22)/CRV:1.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1,21.1,22.1/rA:41SOOOO1O1O1OO1O1CC3C3C3CCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;s1;;s1;s1;;;;s2;;s12;s1s13;s3s11;s11;s2s5s12;s12;s14;s18s19;s8s9s13;s3s10;s22;s23;s23;s11;s15;s15;s16;s16;s16;s18;s19;s20;s4;s8;s24;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 5.534926 0.000000 7.265982 2.959374 0.000000 1.826455 5.539318 6.611398 0.000000 6.603158 2.331614 4.855159 6.926693 0.000000 1.610353 6.934212 8.767057 2.742164 7.693319 0.000000 1.617443 5.609849 7.205479 2.824373 6.933509 2.822518 0.000000 3.258339 3.179191 4.081033 2.756152 5.126919 4.802912 3.293073 0.000000 4.038764 2.771440 4.484574 4.512394 4.486806 5.579068 3.402325 2.335115 0.000000 5.768258 3.584982 2.331242 4.936547 5.879665 7.299504 5.547165 2.561879 3.612807 0.000000 6.919041 1.500295 2.485511 6.875397 2.838943 8.369510 6.803644 4.305823 3.601328 3.863335 0.000000 4.199305 2.397761 5.162192 4.674405 2.438961 5.257706 4.726007 3.440862 3.233181 5.160536 3.792948 0.000000 2.890295 2.845629 5.231891 3.442738 3.732254 4.153504 3.339069 2.388079 2.459245 4.588640 4.296063 1.429299 0.000000 1.908236 4.233798 6.486505 2.858292 4.851989 2.848250 2.879366 3.094656 3.511098 5.576226 5.699613 2.414974 1.408867 0.000000 7.089986 2.399604 1.488357 6.800558 4.300832 8.639260 6.805320 4.076210 3.662769 2.801530 1.528748 4.762246 4.868754 6.228718 0.000000 7.445450 2.499400 3.832153 7.730576 3.109222 8.871381 7.113101 5.195145 3.778709 4.978383 1.538138 4.291476 4.830781 6.205949 2.518404 0.000000 5.478122 1.387503 4.234114 5.744331 1.254656 6.674925 5.777329 3.881220 3.383603 4.848946 2.487269 1.502805 2.591617 3.833269 3.715938 3.038805 0.000000 4.673842 3.666003 6.391305 5.287813 2.851603 5.344035 5.475571 4.655020 4.554083 6.487805 4.956264 1.419301 2.465211 2.768085 6.064886 5.360078 2.477428 0.000000 2.807200 5.083398 7.511578 3.776707 5.106725 3.007544 3.992191 4.411295 4.767753 6.825449 6.551051 2.844267 2.486425 1.402225 7.285495 7.008464 4.342134 2.437265 0.000000 4.137528 4.844071 7.465709 4.935579 4.257668 4.410296 5.187039 5.057107 5.185477 7.220784 6.225964 2.464625 2.863638 2.413331 7.206925 6.630418 3.795561 1.407491 1.412130 0.000000 3.207274 2.596265 4.400341 3.465740 4.296821 4.757318 3.040498 1.396168 1.241536 3.393073 3.807381 2.570030 1.519767 2.563908 3.948001 4.363330 3.064294 3.866138 3.876297 4.382547 0.000000 6.618510 3.499640 1.387287 5.713817 5.619553 8.102615 6.585476 3.388299 4.398323 1.266463 3.525901 5.333635 5.074269 6.153881 2.475601 4.853645 4.764060 6.585853 7.271252 7.459236 4.117809 0.000000 7.394637 4.639777 2.384518 6.196310 6.521339 8.755852 7.572927 4.349372 5.758645 2.455798 4.699859 6.261923 6.055782 6.990001 3.781560 6.131374 5.752196 7.365681 7.997239 8.168073 5.289965 1.493730 0.000000 8.555718 5.110793 2.737487 7.402282 6.610688 9.870810 8.840969 5.556778 6.782693 3.783472 4.927108 6.822893 6.907744 7.905933 4.216703 6.387115 6.095982 7.797041 8.766931 8.718654 6.330918 2.589710 1.513979 0.000000 7.279229 5.586878 3.627818 5.849392 7.535443 8.545685 7.499115 4.501565 6.261721 2.854882 5.856899 6.903577 6.470468 7.192329 4.904152 7.256742 6.648822 7.970656 8.220915 8.581375 5.683781 2.437782 1.363411 2.542540 0.000000 7.634898 2.117489 2.651773 7.483662 2.739658 9.017626 7.688336 5.039747 4.616890 4.478152 1.105467 4.190927 4.925906 6.287406 2.191524 2.197647 2.760140 5.157234 6.989914 6.493706 4.656260 3.851632 4.750032 4.637523 6.006884 0.000000 6.417838 2.561613 2.132734 6.204016 4.705197 8.007345 5.952645 3.450140 2.858691 2.327770 2.179966 4.674000 4.479682 5.779287 1.103438 2.847145 3.902979 6.063530 6.960721 7.074232 3.307285 2.539605 4.013205 4.787122 4.907973 3.098367 0.000000 8.123629 3.371406 2.070998 7.854511 4.987748 9.687063 7.734570 5.114364 4.514598 3.574322 2.162075 5.747550 5.910904 7.282850 1.102464 2.697960 4.593778 7.016761 8.332562 8.207148 4.959821 3.168521 4.332063 4.574151 5.496437 2.598463 1.812657 0.000000 7.597496 2.791769 4.651110 8.032811 2.496497 8.910547 7.387874 5.693960 4.241760 5.826475 2.183204 4.062206 4.857882 6.164338 3.479577 1.100461 2.795902 4.897853 6.769888 6.206267 4.721611 5.672932 6.877604 7.042215 8.008464 2.519791 3.836527 3.722653 0.000000 8.479947 3.454275 4.076232 8.698959 3.986509 9.934194 8.074246 6.078095 4.689866 5.472567 2.177129 5.376719 5.911684 7.294574 2.773108 1.104944 4.066246 6.417536 8.111364 7.712033 5.347261 5.235198 6.457231 6.574925 7.649104 2.557531 3.249239 2.491449 1.782874 0.000000 6.931365 2.734620 4.190085 7.355732 3.680503 8.382631 6.399183 4.847305 3.065339 4.827308 2.185303 4.291543 4.551321 5.873798 2.761952 1.103813 3.335962 5.451563 6.786286 6.590112 3.899590 4.982912 6.385878 6.874460 7.382230 3.110611 2.644772 3.013750 1.795445 1.796811 0.000000 5.768006 3.955944 6.644835 6.319180 2.471864 6.400838 6.537948 5.519636 5.300939 7.090745 5.033250 2.156703 3.440953 3.862170 6.309557 5.365113 2.611568 1.094480 3.437529 2.183585 4.724286 7.024925 7.755328 7.989714 8.482933 5.036489 6.476582 7.175921 4.735760 6.347404 5.636714 0.000000 2.861403 6.145716 8.476983 3.909878 6.184415 2.446871 4.181390 5.134844 5.616429 7.623127 7.621472 3.938707 3.460628 2.164353 8.295932 8.074613 5.436809 3.445418 1.095234 2.201399 4.727701 8.133183 8.791809 9.612140 8.886354 8.070699 7.917657 9.352627 7.841509 9.178511 7.804797 4.367662 0.000000 4.982384 5.801151 8.422322 5.791678 4.901377 4.965712 6.103241 6.126180 6.256544 8.270001 7.128900 3.454323 3.957374 3.410327 8.188073 7.489731 4.653107 2.175911 2.175905 1.093813 5.476033 8.452784 9.090018 9.553397 9.499497 7.302072 8.112310 9.167671 6.961216 8.549143 7.506689 2.525199 2.544075 0.000000 2.296444 4.744620 5.627201 1.019422 6.357412 3.565708 2.900530 1.802554 3.796608 3.921060 6.005304 4.269535 3.047236 2.908989 5.829996 6.914494 5.137546 5.114375 4.048075 5.039868 2.748888 4.719097 5.283979 6.527674 5.022468 6.636100 5.231244 6.873024 7.303405 7.840960 6.559799 6.102312 4.428112 5.996186 0.000000 4.180073 3.277454 3.440204 3.533227 5.474434 5.734759 3.984197 1.025176 2.542223 1.603924 4.093000 4.157863 3.269903 4.103682 3.513746 5.040869 4.277961 5.458344 5.420268 5.993824 2.032713 2.615329 3.684473 4.986904 3.863834 4.853016 2.819450 4.476126 5.712630 5.789192 4.700841 6.233905 6.159738 7.066291 2.525312 0.000000 9.276900 5.389103 2.688924 8.225129 6.875513 10.663887 9.417241 6.149017 7.074891 4.105539 4.893576 7.353682 7.491107 8.594995 4.054194 6.232970 6.455846 8.388739 9.502434 9.408140 6.804041 2.889539 2.172074 1.104541 3.266717 4.570054 4.727202 4.141175 6.955825 6.235473 6.762626 8.523264 10.396989 10.262313 7.301038 5.478612 0.000000 8.334989 4.572919 2.709391 7.297859 5.781083 9.604087 8.737095 5.462629 6.596074 4.087722 4.450766 6.171208 6.450158 7.466564 4.083714 5.944447 5.386446 7.034095 8.204471 8.008967 6.082790 2.881824 2.171585 1.104541 3.271340 3.992483 4.782180 4.536604 6.458671 6.199905 6.543245 7.125218 9.085040 8.785516 6.461315 5.055554 1.771277 0.000000 9.159351 6.104983 3.830026 7.855328 7.519775 10.389306 9.542221 6.300082 7.730097 4.608377 6.002871 7.648586 7.704302 8.594381 5.313736 7.475991 7.016129 8.538342 9.399773 9.377126 7.190518 3.514798 2.163418 1.102444 2.667149 5.668093 5.843400 5.656214 8.101525 7.664268 7.967054 8.730115 10.181454 10.164721 7.047532 5.764416 1.793020 1.792704 0.000000 8.043674 6.523679 4.526760 6.493021 8.342038 9.203430 8.377473 5.456110 7.315410 3.949788 6.788628 7.743036 7.352972 7.988568 5.885146 8.228777 7.511296 8.715110 8.931866 9.275841 6.673082 3.456990 2.145735 2.796942 1.094990 6.825682 5.966858 6.426686 8.947625 8.594090 8.414931 9.191614 9.543278 10.136626 5.762223 4.893617 3.564087 3.571189 2.462544 0.000000 6.619395 5.643717 3.996493 5.172329 7.730617 7.892467 6.730944 3.977197 5.818540 2.528216 6.049655 6.806622 6.158622 6.780663 5.048937 7.351679 6.721176 7.922951 7.896935 8.423244 5.254329 2.636695 2.144296 3.537692 1.095255 6.382852 4.809061 5.704862 8.131556 7.813061 7.314306 8.556121 8.497791 9.381932 4.353919 3.312236 4.186012 4.191598 3.759281 1.875239 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2760374 0.1469567 0.1167446</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= 270 270 270 270 270 MxSgAt= 41 MxSgA2= 41.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 17391 NPrTT= 88982 LenC2= 14732 LenP2D= 45079.</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= 290 RedAO= T EigKep= 5.46D-04 NBF= 290</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290</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= 282 282 282 282 282 MxSgAt= 41 MxSgA2= 41.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1653.50491754327</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1652.98339330566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.521524237610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1653.90842643942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.925033133763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1653.88029452428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.028131915143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.28601507567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.405720551387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.38434424438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.098329168710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.39490262903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010558384653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.39697910881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002076479779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.39717506369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000195954884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.39719808865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023024961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.39714478267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000053305988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.39714304495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001737719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.39714638530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003340354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.39714669516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000309856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.39714690267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000207516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.39714692415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.39714692485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.39714692487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.39714692483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000035</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">-1654.39714692</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.650748922249e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.821299919227e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.049369119168e+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=902825462.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      274412 IEndB=      274412 NGot=   939524096 MDV=    49019575</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    49019575 LenY=    48935034</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=  42195 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.49513802e+00 -1.45020529e+00 6.05058174e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="41">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="41">16 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.070832293 -0.008348096 0.023192641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006246438 -0.028276547 -0.009512549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010104585 -0.003311786 0.020159449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037433003 0.002560833 -0.077190774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001023252 0.032381039 0.031772019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.096293030 -0.138808167 0.026105251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.066535675 0.147401465 -0.005196274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020635296 -0.016893139 -0.015611988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008298716 0.023229425 0.009632517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013045463 0.029267511 -0.037571859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025297664 0.022978740 -0.001700827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018271909 0.010866077 0.002750340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010637108 -0.009955403 -0.005015641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037359650 -0.013186348 0.028623362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016293711 0.013496652 -0.005787184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006431875 0.017883596 -0.002520415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013891192 -0.024377624 -0.011256616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000300341 -0.015463829 0.011609813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006576155 -0.011640974 0.001709550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002339898 -0.005698621 0.007338866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005985225 0.018771528 -0.003515906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005106788 -0.039942748 0.024160665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003810549 -0.000150603 0.004557048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002066605 -0.001655864 0.003410162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013662045 -0.010805898 -0.007711008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001571421 0.001351200 0.007071629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000992548 0.003354155 -0.006772272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002368868 0.005961638 -0.001188725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002388603 -0.001858612 0.004218882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005435050 0.002964838 -0.004463120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001614159 -0.002107692 -0.005873449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004772688 0.001619887 0.002590250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007011558 -0.001736110 -0.004159526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000333436 -0.004558147 0.002922863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001619084 -0.005060201 -0.002471204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004176949 0.009710188 -0.007129091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002915917 0.004302557 0.005255973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006989764 0.001928336 0.001646706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003835731 -0.004709808 -0.000757945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002277677 -0.006413004 0.002255331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001588431 0.004929555 -0.005576946</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.147401465</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.026526831</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.52543709700</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.52550688235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069785353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.52547024293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000036639416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.52550907580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038832867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.52568899836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000179922557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.52568616954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002828818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.52568974200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003572457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.52568955909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000182908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.52568988808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000328993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.52568989040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.52568989190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.52568989205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.52568989205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-1654.52568989</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.647846046117e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.916149802339e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.099178972955e+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=902825462.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      274412 IEndB=      274412 NGot=   939524096 MDV=    49019575</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    49019575 LenY=    48935034</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=  42195 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="290">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290</array>
                     <array dataType="xsd:string" dictRef="x:label" size="290">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="290">-88.321984 -18.845788 -18.833081 -18.817913 -18.798810 -18.791503 -18.786672 -18.785380 -18.783204 -18.781517 -10.071293 -10.065604 -10.060752 -10.000801 -9.989382 -9.985599 -9.982490 -9.972800 -9.960881 -9.958055 -9.952568 -9.952216 -9.938269 -9.917615 -9.915113 -7.912247 -5.931905 -5.930812 -5.929468 -1.047809 -1.036244 -1.026742 -1.004184 -0.970197 -0.958411 -0.951740 -0.911907 -0.900820 -0.838540 -0.778389 -0.761650 -0.745201 -0.741167 -0.678562 -0.658491 -0.652537 -0.643998 -0.623446 -0.602149 -0.575247 -0.570130 -0.536471 -0.529472 -0.518022 -0.493901 -0.485249 -0.470126 -0.468570 -0.462572 -0.457044 -0.452981 -0.442210 -0.437723 -0.434882 -0.426554 -0.418121 -0.413510 -0.413118 -0.407974 -0.402812 -0.394361 -0.381571 -0.379351 -0.374385 -0.371254 -0.368716 -0.365230 -0.358574 -0.355107 -0.350069 -0.336736 -0.329017 -0.321401 -0.301524 -0.293497 -0.284685 -0.280694 -0.278446 -0.273737 -0.272895 -0.267545 -0.265648 -0.264670 -0.254699 -0.252653 -0.249596 -0.247740 -0.123545 -0.121332 -0.115138 -0.097667 -0.071349 -0.049129 -0.032169 -0.013738 -0.008744 0.009377 0.018968 0.033864 0.055259 0.066095 0.078534 0.087883 0.089590 0.093533 0.098357 0.100352 0.112906 0.115607 0.115960 0.127182 0.137367 0.142036 0.144603 0.147030 0.153894 0.156579 0.158692 0.166896 0.175752 0.178069 0.183768 0.192017 0.199652 0.201715 0.206741 0.216192 0.226457 0.229415 0.234131 0.237774 0.239004 0.247807 0.255653 0.259118 0.265965 0.274294 0.277133 0.287827 0.291496 0.299216 0.305518 0.313581 0.318498 0.325674 0.330163 0.335830 0.336943 0.339959 0.343218 0.351592 0.359268 0.367307 0.373206 0.381088 0.385453 0.394492 0.400734 0.406726 0.409844 0.417411 0.421777 0.426850 0.436305 0.448239 0.457736 0.461401 0.477779 0.480159 0.486148 0.499929 0.507982 0.517031 0.539554 0.547536 0.548346 0.561892 0.571472 0.575873 0.591254 0.596739 0.600871 0.613501 0.638710 0.643764 0.645862 0.664122 0.676619 0.683447 0.700864 0.707423 0.710563 0.719250 0.758180 0.765210 0.776959 0.789995 0.792584 0.799780 0.803549 0.817710 0.824382 0.828909 0.856361 0.865838 0.871047 0.887485 0.894284 0.913540 0.916406 0.920713 0.938785 0.954486 0.963244 0.965150 0.968286 0.982936 0.996422 1.008556 1.022143 1.039911 1.052568 1.065424 1.084313 1.094920 1.100754 1.104962 1.124166 1.136603 1.147782 1.151173 1.165684 1.186583 1.193712 1.195940 1.223009 1.230125 1.246839 1.278434 1.294593 1.334651 1.364126 1.420404 1.466466 1.619686 1.648147 1.673480 1.701845 1.721993 1.766785 1.820487 5.029639 5.055302 5.100743 7.344660 22.236639 22.284176 22.448865 22.472317 22.506424 22.516152 22.540791 22.565171 22.571310 22.598471 22.602736 22.636564 22.656962 22.674025 22.757032 41.390080 41.426171 41.463186 41.476827 41.489204 41.510174 41.523531 41.534601 41.556312 191.581095</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="290">121.098393 29.115177 29.114918 29.115608 29.116636 29.117942 29.116851 29.116184 29.118008 29.118284 15.957580 15.956684 15.955452 15.959968 15.956935 15.952145 15.952713 15.953363 15.956088 15.954080 15.954156 15.955100 15.955356 15.955971 15.955660 18.408407 17.470458 17.476348 17.478524 2.465568 2.485551 2.522000 2.590160 2.775707 2.817703 2.849207 2.773524 2.867905 1.561577 1.600265 1.617044 1.741434 1.687297 1.644844 2.239397 1.461471 1.912660 1.839009 1.681241 1.670658 1.919835 1.511833 1.636553 1.660496 1.659620 1.875999 1.458027 1.435037 2.012500 1.800204 1.586392 1.844542 1.775972 1.876535 1.856281 1.967842 1.760437 1.663309 2.096343 1.369398 1.442931 1.252888 1.774676 1.475744 1.414081 1.454859 1.320191 1.363694 1.650057 1.451467 2.087292 2.320165 2.046403 2.239246 2.241829 1.696564 2.111445 1.797652 2.274741 2.382157 1.353246 2.139240 2.223656 2.431459 2.278238 2.393043 2.421693 1.831896 1.901096 3.118001 2.157279 2.342634 2.675711 2.299827 2.886637 1.886238 2.320189 2.933732 2.328313 1.935575 1.946227 1.475435 1.269936 1.401184 1.455319 1.346696 1.324875 1.914861 1.457406 1.120193 1.667394 1.604792 1.921361 1.599463 2.043344 1.369658 1.070056 1.305077 1.287981 1.791642 1.402948 1.774060 1.677942 1.224417 1.882233 1.735186 1.609324 1.632259 1.588822 1.638921 1.712087 1.572708 1.683594 1.532014 1.689639 2.029836 1.494375 2.016155 1.674592 1.431835 1.873527 1.577379 1.638122 1.563837 1.847068 1.798799 1.559185 2.198682 1.902578 1.778945 1.995003 1.752648 1.868764 2.021610 1.756016 2.210159 2.111578 2.354206 2.249143 2.149458 2.454713 2.529282 2.680274 1.812968 2.102656 2.313149 2.152303 2.202024 2.396388 2.400283 2.079610 2.431747 2.395233 2.505184 2.538936 2.354476 2.259198 2.596509 2.913127 2.414234 2.171971 2.507889 2.274591 2.515312 2.520981 2.585557 2.672189 2.518299 2.757802 2.426835 2.437796 2.544410 2.508406 2.604756 2.674252 2.649514 2.681669 2.767134 2.633389 2.644844 2.619584 2.694170 2.652446 3.030856 2.821438 2.736639 2.778810 2.838260 2.879371 2.927132 2.814308 2.969324 2.822628 2.972686 2.895661 2.802043 2.967279 2.938126 2.979053 3.074893 2.728059 2.636599 2.829029 2.895175 2.736860 3.182340 2.788734 2.706130 2.825547 2.996488 2.858091 2.780743 2.941017 2.760076 2.849469 3.090006 3.060698 2.929913 3.014549 3.247242 3.115143 4.856678 3.057210 4.723130 4.876783 5.144314 5.112249 5.234132 5.044435 5.359812 5.317562 13.802227 13.869542 13.882022 29.731793 57.410563 57.408714 57.411190 57.405377 57.394833 57.393864 57.406541 57.398251 57.392573 57.387190 57.395368 57.396254 57.390833 57.400052 57.387957 105.857494 105.853472 105.853014 105.848485 105.849884 105.845931 105.840836 105.840284 105.839298 495.369814</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.647846046117D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT31909.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Sep  6 22:06:21 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="41">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">S O O O O O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">1.162697 -0.211529 -0.233371 -0.569683 -0.186524 -0.540792 -0.490723 -0.378048 -0.162365 -0.224709 -0.004843 0.324546 0.292027 -0.355187 -0.302838 -0.744393 0.128208 -0.390897 -0.264733 -0.207925 0.009924 0.164697 0.329574 -0.763390 -0.649682 0.243754 0.238415 0.230881 0.293583 0.228503 0.223135 0.269012 0.304045 0.258416 0.402565 0.390775 0.236570 0.240462 0.220649 0.229656 0.259537</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <array dataType="xsd:double" dictRef="g:alphavirt" size="193">-0.12355 -0.12133 -0.11514 -0.09767 -0.07135 -0.04913 -0.03217 -0.01374 -0.00874 0.00938 0.01897 0.03386 0.05526 0.06609 0.07853 0.08788 0.08959 0.09353 0.09836 0.10035 0.11291 0.11561 0.11596 0.12718 0.13737 0.14204 0.14460 0.14703 0.15389 0.15658 0.15869 0.16690 0.17575 0.17807 0.18377 0.19202 0.19965 0.20171 0.20674 0.21619 0.22646 0.22942 0.23413 0.23777 0.23900 0.24781 0.25565 0.25912 0.26596 0.27429 0.27713 0.28783 0.29150 0.29922 0.30552 0.31358 0.31850 0.32567 0.33016 0.33583 0.33694 0.33996 0.34322 0.35159 0.35927 0.36731 0.37321 0.38109 0.38545 0.39449 0.40073 0.40673 0.40984 0.41741 0.42178 0.42685 0.43630 0.44824 0.45774 0.46140 0.47778 0.48016 0.48615 0.49993 0.50798 0.51703 0.53955 0.54754 0.54835 0.56189 0.57147 0.57587 0.59125 0.59674 0.60087 0.61350 0.63871 0.64376 0.64586 0.66412 0.67662 0.68345 0.70086 0.70742 0.71056 0.71925 0.75818 0.76521 0.77696 0.78999 0.79258 0.79978 0.80355 0.81771 0.82438 0.82891 0.85636 0.86584 0.87105 0.88748 0.89428 0.91354 0.91641 0.92071 0.93878 0.95449 0.96324 0.96515 0.96829 0.98294 0.99642 1.00856 1.02214 1.03991 1.05257 1.06542 1.08431 1.09492 1.10075 1.10496 1.12417 1.13660 1.14778 1.15117 1.16568 1.18658 1.19371 1.19594 1.22301 1.23013 1.24684 1.27843 1.29459 1.33465 1.36413 1.42040 1.46647 1.61969 1.64815 1.67348 1.70185 1.72199 1.76679 1.82049 5.02964 5.05530 5.10074 7.34466 22.23664 22.28418 22.44887 22.47232 22.50642 22.51615 22.54079 22.56517 22.57131 22.59847 22.60274 22.63656 22.65696 22.67403 22.75703 41.39008 41.42617 41.46319 41.47683 41.48920 41.51017 41.52353 41.53460 41.55631 191.58109</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="290">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="290">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="290">-88.32198 -18.84579 -18.83308 -18.81791 -18.79881 -18.79150 -18.78667 -18.78538 -18.78320 -18.78152 -10.07129 -10.06560 -10.06075 -10.00080 -9.98938 -9.98560 -9.98249 -9.97280 -9.96088 -9.95806 -9.95257 -9.95222 -9.93827 -9.91762 -9.91511 -7.91225 -5.93191 -5.93081 -5.92947 -1.04781 -1.03624 -1.02674 -1.00418 -0.97020 -0.95841 -0.95174 -0.91191 -0.90082 -0.83854 -0.77839 -0.76165 -0.74520 -0.74117 -0.67856 -0.65849 -0.65254 -0.64400 -0.62345 -0.60215 -0.57525 -0.57013 -0.53647 -0.52947 -0.51802 -0.49390 -0.48525 -0.47013 -0.46857 -0.46257 -0.45704 -0.45298 -0.44221 -0.43772 -0.43488 -0.42655 -0.41812 -0.41351 -0.41312 -0.40797 -0.40281 -0.39436 -0.38157 -0.37935 -0.37439 -0.37125 -0.36872 -0.36523 -0.35857 -0.35511 -0.35007 -0.33674 -0.32902 -0.32140 -0.30152 -0.29350 -0.28469 -0.28069 -0.27845 -0.27374 -0.27290 -0.26755 -0.26565 -0.26467 -0.25470 -0.25265 -0.24960 -0.24774 -0.12355 -0.12133 -0.11514 -0.09767 -0.07135 -0.04913 -0.03217 -0.01374 -0.00874 0.00938 0.01897 0.03386 0.05526 0.06609 0.07853 0.08788 0.08959 0.09353 0.09836 0.10035 0.11291 0.11561 0.11596 0.12718 0.13737 0.14204 0.14460 0.14703 0.15389 0.15658 0.15869 0.16690 0.17575 0.17807 0.18377 0.19202 0.19965 0.20171 0.20674 0.21619 0.22646 0.22942 0.23413 0.23777 0.23900 0.24781 0.25565 0.25912 0.26596 0.27429 0.27713 0.28783 0.29150 0.29922 0.30552 0.31358 0.31850 0.32567 0.33016 0.33583 0.33694 0.33996 0.34322 0.35159 0.35927 0.36731 0.37321 0.38109 0.38545 0.39449 0.40073 0.40673 0.40984 0.41741 0.42178 0.42685 0.43630 0.44824 0.45774 0.46140 0.47778 0.48016 0.48615 0.49993 0.50798 0.51703 0.53955 0.54754 0.54835 0.56189 0.57147 0.57587 0.59125 0.59674 0.60087 0.61350 0.63871 0.64376 0.64586 0.66412 0.67662 0.68345 0.70086 0.70742 0.71056 0.71925 0.75818 0.76521 0.77696 0.78999 0.79258 0.79978 0.80355 0.81771 0.82438 0.82891 0.85636 0.86584 0.87105 0.88748 0.89428 0.91354 0.91641 0.92071 0.93878 0.95449 0.96324 0.96515 0.96829 0.98294 0.99642 1.00856 1.02214 1.03991 1.05257 1.06542 1.08431 1.09492 1.10075 1.10496 1.12417 1.13660 1.14778 1.15117 1.16568 1.18658 1.19371 1.19594 1.22301 1.23013 1.24684 1.27843 1.29459 1.33465 1.36413 1.42040 1.46647 1.61969 1.64815 1.67348 1.70185 1.72199 1.76679 1.82049 5.02964 5.05530 5.10074 7.34466 22.23664 22.28418 22.44887 22.47232 22.50642 22.51615 22.54079 22.56517 22.57131 22.59847 22.60274 22.63656 22.65696 22.67403 22.75703 41.39008 41.42617 41.46319 41.47683 41.48920 41.51017 41.52353 41.53460 41.55631 191.58109</array>
                        <matrix cols="290"
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                        y3="-0.07133045"
                        z3="3.63499654"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.42433047"
                        y3="-2.00243944"
                        z3="0.70576224"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.89564497"
                        y3="-1.42080856"
                        z3="3.12537306"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.9795596"
                        y3="-2.0482965"
                        z3="-2.07625681"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.84562306"
                        y3="-0.30498431"
                        z3="-1.99398044"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.88771042"
                        y3="-0.83115042"
                        z3="0.08344393"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.64488455"
                        y3="-1.61306589"
                        z3="1.07410771"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.71714296"
                        y3="-2.61562616"
                        z3="0.04506874"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.61516938"
                        y3="-3.42554937"
                        z3="-2.00280848"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.2978072"
                        y3="-2.3719183"
                        z3="-2.82191875"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a35" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">356.22009999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H16O9S/c1-8(2)14(18)23-7-9(3)24-15(19)10-5-4-6-11(25(20,21)22)12(10)13(16)17/h4-6,9,16,20H,1,7H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,16,20,18,19,15,23,11,12,14,13,21,22,17,8,9,10,5,4,6,7,3,2,1/E:(21,22)/CRV:1.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1,21.1,22.1/rA:41SOOOO1O1O1OO1O1CC3C3C3CCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;s1;;s1;s1;;;;s2;;s12;s1s13;s3s11;s11;s2s5s12;s12;s14;s18s19;s8s9s13;s3s10;s22;s23;s23;s11;s15;s15;s16;s16;s16;s18;s19;s20;s4;s8;s24;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000170278</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">117</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H16O9S)]</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="-3.17511"
                        y3="-1.43232"
                        z3="-1.80462"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.91347"
                        y3="1.02937"
                        z3="0.99878"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.60682"
                        y3="0.57518"
                        z3="-0.1403"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.8251"
                        y3="-2.61289"
                        z3="-2.15055"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.1479"
                        y3="1.34875"
                        z3="3.17784"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.51701"
                        y3="-2.31841"
                        z3="-1.71885"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-3.05622"
                        y3="-0.15143"
                        z3="-2.78509"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-0.03345"
                        y3="-0.60372"
                        z3="-1.55927"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-0.61084"
                        y3="1.63554"
                        z3="-1.23504"/>
                  <atom elementType="O"
                        id="a10"
                        x3="2.43944"
                        y3="-0.12915"
                        z3="-2.03129"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.04581"
                        y3="1.99874"
                        z3="1.1691"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.24605"
                        y3="0.15761"
                        z3="1.56955"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.56804"
                        y3="-0.11418"
                        z3="0.20377"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.70617"
                        y3="-0.91103"
                        z3="-0.02988"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.86812"
                        y3="1.86699"
                        z3="-0.11291"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.51415"
                        y3="3.43416"
                        z3="1.31997"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.02194"
                        y3="0.90629"
                        z3="2.01614"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.09684"
                        y3="-0.3134"
                        z3="2.60334"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.55603"
                        y3="-1.3922"
                        z3="0.97633"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.24849"
                        y3="-1.06994"
                        z3="2.31635"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.71979"
                        y3="0.43688"
                        z3="-0.93047"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.31881"
                        y3="-0.33801"
                        z3="-1.14415"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.17951"
                        y3="-1.5549"
                        z3="-1.04623"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.16273"
                        y3="-1.66431"
                        z3="0.09983"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.02163"
                        y3="-2.50541"
                        z3="-2.01085"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.62506"
                        y3="1.68736"
                        z3="2.05768"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.22127"
                        y3="1.94785"
                        z3="-1.0032"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.6483"
                        y3="2.64574"
                        z3="-0.13013"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.91651"
                        y3="3.53055"
                        z3="2.23896"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.35992"
                        y3="4.14178"
                        z3="1.38949"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.88912"
                        y3="3.70878"
                        z3="0.4526"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.82301"
                        y3="-0.07133"
                        z3="3.6350"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.42433"
                        y3="-2.00244"
                        z3="0.70576"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.89565"
                        y3="-1.42081"
                        z3="3.12537"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.97956"
                        y3="-2.0483"
                        z3="-2.07626"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.84562"
                        y3="-0.30498"
                        z3="-1.99398"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.88771"
                        y3="-0.83115"
                        z3="0.08344"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.64489"
                        y3="-1.61307"
                        z3="1.07411"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.71714"
                        y3="-2.61563"
                        z3="0.04507"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.61517"
                        y3="-3.42555"
                        z3="-2.00281"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.29781"
                        y3="-2.37192"
                        z3="-2.82192"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a35" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
               </bondArray>
               <formula concise="C 15 H 16 O 9 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">356.22009999999983</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/C15H16O9S/c1-8(2)14(18)23-7-9(3)24-15(19)10-5-4-6-11(25(20,21)22)12(10)13(16)17/h4-6,9,16,20H,1,7H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,16,20,18,19,15,23,11,12,14,13,21,22,17,8,9,10,5,4,6,7,3,2,1/E:(21,22)/CRV:1.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1,21.1,22.1/rA:41SOOOO1O1O1OO1O1CC3C3C3CCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;s1;;s1;s1;;;;s2;;s12;s1s13;s3s11;s11;s2s5s12;s12;s14;s18s19;s8s9s13;s3s10;s22;s23;s23;s11;s15;s15;s16;s16;s16;s18;s19;s20;s4;s8;s24;s24;s24;s25;s25;/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-16276.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=000170278-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000170278</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">32 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000641 0.000108 0.089242 0.022790</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.176286e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2514.5990855192</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">290</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">676</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">290</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">97</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">97</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-3.175108"
                                 y3="-1.432315"
                                 z3="-1.804622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.91347"
                                 y3="1.029368"
                                 z3="0.998779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.606815"
                                 y3="0.575181"
                                 z3="-0.140301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.8251"
                                 y3="-2.612888"
                                 z3="-2.150547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.147902"
                                 y3="1.348753"
                                 z3="3.177844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.517012"
                                 y3="-2.318415"
                                 z3="-1.71885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.056221"
                                 y3="-0.15143"
                                 z3="-2.785092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.033452"
                                 y3="-0.603718"
                                 z3="-1.559273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.610839"
                                 y3="1.635536"
                                 z3="-1.235035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="2.439443"
                                 y3="-0.129153"
                                 z3="-2.031292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.045812"
                                 y3="1.998737"
                                 z3="1.169098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.246047"
                                 y3="0.157607"
                                 z3="1.56955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.568036"
                                 y3="-0.114178"
                                 z3="0.203771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.706166"
                                 y3="-0.911032"
                                 z3="-0.029876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.868115"
                                 y3="1.866993"
                                 z3="-0.112905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.514147"
                                 y3="3.43416"
                                 z3="1.319965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.021936"
                                 y3="0.906291"
                                 z3="2.016144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.096836"
                                 y3="-0.313397"
                                 z3="2.603343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.55603"
                                 y3="-1.392204"
                                 z3="0.976325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.248492"
                                 y3="-1.06994"
                                 z3="2.316354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.719789"
                                 y3="0.436877"
                                 z3="-0.930473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.318806"
                                 y3="-0.338006"
                                 z3="-1.144146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.179514"
                                 y3="-1.554898"
                                 z3="-1.046229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.162731"
                                 y3="-1.664305"
                                 z3="0.099828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.021635"
                                 y3="-2.505411"
                                 z3="-2.010847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.625058"
                                 y3="1.68736"
                                 z3="2.057678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.221267"
                                 y3="1.947849"
                                 z3="-1.0032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.6483"
                                 y3="2.645738"
                                 z3="-0.130128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.916511"
                                 y3="3.53055"
                                 z3="2.238961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.359922"
                                 y3="4.141784"
                                 z3="1.389492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.889121"
                                 y3="3.708777"
                                 z3="0.452595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.823008"
                                 y3="-0.07133"
                                 z3="3.634997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.42433"
                                 y3="-2.002439"
                                 z3="0.705762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.895645"
                                 y3="-1.420809"
                                 z3="3.125373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.97956"
                                 y3="-2.048296"
                                 z3="-2.076257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.845623"
                                 y3="-0.304984"
                                 z3="-1.99398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.88771"
                                 y3="-0.83115"
                                 z3="0.083444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.644885"
                                 y3="-1.613066"
                                 z3="1.074108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.717143"
                                 y3="-2.615626"
                                 z3="0.045069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.615169"
                                 y3="-3.425549"
                                 z3="-2.002808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.297807"
                                 y3="-2.371918"
                                 z3="-2.821919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a36" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 16 O 9 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">356.22009999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H16O9S/c1-8(2)14(18)23-7-9(3)24-15(19)10-5-4-6-11(25(20,21)22)12(10)13(16)17/h4-6,9,16,20H,1,7H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,16,20,18,19,15,23,11,12,14,13,21,22,17,8,9,10,5,4,6,7,3,2,1/E:(21,22)/CRV:1.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1,21.1,22.1/rA:41SOOOO1O1O1OO1O1CC3C3C3CCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;s1;;s1;s1;;;;s2;;s12;s1s13;s3s11;s11;s2s5s12;s12;s14;s18s19;s8s9s13;s3s10;s22;s23;s23;s11;s15;s15;s16;s16;s16;s18;s19;s20;s4;s8;s24;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 5.534926 0.000000 7.265981 2.959374 0.000000 1.826455 5.539318 6.611397 0.000000 6.603158 2.331614 4.855160 6.926694 0.000000 1.610353 6.934212 8.767057 2.742165 7.693319 0.000000 1.617443 5.609849 7.205479 2.824373 6.933510 2.822518 0.000000 3.258339 3.179192 4.081033 2.756152 5.126920 4.802912 3.293073 0.000000 4.038764 2.771441 4.484574 4.512394 4.486807 5.579067 3.402325 2.335116 0.000000 5.768257 3.584982 2.331242 4.936546 5.879665 7.299504 5.547164 2.561879 3.612807 0.000000 6.919041 1.500294 2.485512 6.875397 2.838944 8.369510 6.803644 4.305824 3.601328 3.863335 0.000000 4.199305 2.397762 5.162192 4.674405 2.438961 5.257706 4.726007 3.440863 3.233181 5.160536 3.792948 0.000000 2.890295 2.845629 5.231891 3.442738 3.732254 4.153504 3.339069 2.388079 2.459245 4.588640 4.296064 1.429299 0.000000 1.908236 4.233798 6.486505 2.858293 4.851989 2.848249 2.879366 3.094656 3.511098 5.576226 5.699613 2.414974 1.408867 0.000000 7.089985 2.399603 1.488357 6.800558 4.300833 8.639259 6.805319 4.076210 3.662768 2.801529 1.528748 4.762246 4.868753 6.228718 0.000000 7.445451 2.499400 3.832153 7.730577 3.109222 8.871381 7.113101 5.195145 3.778709 4.978383 1.538138 4.291476 4.830781 6.205949 2.518404 0.000000 5.478122 1.387503 4.234114 5.744331 1.254657 6.674925 5.777329 3.881220 3.383603 4.848945 2.487269 1.502805 2.591617 3.833269 3.715938 3.038805 0.000000 4.673842 3.666004 6.391306 5.287813 2.851604 5.344034 5.475572 4.655020 4.554083 6.487805 4.956264 1.419301 2.465211 2.768085 6.064886 5.360078 2.477428 0.000000 2.807201 5.083399 7.511578 3.776707 5.106725 3.007544 3.992191 4.411295 4.767753 6.825449 6.551052 2.844266 2.486425 1.402225 7.285494 7.008464 4.342133 2.437265 0.000000 4.137529 4.844071 7.465709 4.935579 4.257668 4.410295 5.187040 5.057107 5.185478 7.220783 6.225964 2.464624 2.863638 2.413331 7.206924 6.630418 3.795560 1.407491 1.412130 0.000000 3.207274 2.596265 4.400341 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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H16O9S</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="3.462461"
                                 y3="-1.410089"
                                 z3="0.396817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.226052"
                                 y3="1.516011"
                                 z3="0.09484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.684923"
                                 y3="-0.130407"
                                 z3="0.128876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.408123"
                                 y3="-2.626762"
                                 z3="-0.465747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.69479"
                                 y3="3.549811"
                                 z3="-0.914041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.947244"
                                 y3="-1.629532"
                                 z3="-0.186708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.154026"
                                 y3="-1.436109"
                                 z3="1.984366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.208657"
                                 y3="-1.289168"
                                 z3="0.518918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.294644"
                                 y3="0.40224"
                                 z3="2.126559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.270152"
                                 y3="-1.82053"
                                 z3="0.888218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.540904"
                                 y3="2.023209"
                                 z3="0.609425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.020611"
                                 y3="1.83177"
                                 z3="-0.681087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.485282"
                                 y3="0.658515"
                                 z3="-0.009931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.775106"
                                 y3="0.205535"
                                 z3="-0.350622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.228089"
                                 y3="0.793272"
                                 z3="1.202807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.324054"
                                 y3="3.091877"
                                 z3="1.694226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.358192"
                                 y3="2.407316"
                                 z3="-0.519617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.875443"
                                 y3="2.513489"
                                 z3="-1.586038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.633021"
                                 y3="0.85943"
                                 z3="-1.246524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.173988"
                                 y3="2.04519"
                                 z3="-1.86083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.623635"
                                 y3="-0.053706"
                                 z3="1.019631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.148162"
                                 y3="-1.408461"
                                 z3="0.073831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.748099"
                                 y3="-2.211339"
                                 z3="-1.033731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.765756"
                                 y3="-1.556007"
                                 z3="-1.943151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.333563"
                                 y3="-3.504306"
                                 z3="-1.157364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.10506"
                                 y3="2.429278"
                                 z3="-0.250163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.550913"
                                 y3="0.260704"
                                 z3="1.892285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.147211"
                                 y3="1.103402"
                                 z3="1.726698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.823864"
                                 y3="3.976181"
                                 z3="1.271342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.298801"
                                 y3="3.415771"
                                 z3="2.101488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.709187"
                                 y3="2.688746"
                                 z3="2.517528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.487076"
                                 y3="3.416118"
                                 z3="-2.068033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.623936"
                                 y3="0.440205"
                                 z3="-1.451158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.821136"
                                 y3="2.585891"
                                 z3="-2.557443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.462362"
                                 y3="-2.384292"
                                 z3="-0.17255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.68041"
                                 y3="-1.609567"
                                 z3="0.91627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.642085"
                                 y3="-1.202888"
                                 z3="-1.370994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.338153"
                                 y3="-0.669658"
                                 z3="-2.444701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.109948"
                                 y3="-2.265173"
                                 z3="-2.713864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.726669"
                                 y3="-4.152767"
                                 z3="-1.94728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.597417"
                                 y3="-3.929662"
                                 z3="-0.466896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a35" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a36" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a41" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 16 O 9 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">356.22009999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H16O9S/c1-8(2)14(18)23-7-9(3)24-15(19)10-5-4-6-11(25(20,21)22)12(10)13(16)17/h4-6,9,16,20H,1,7H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,16,20,18,19,15,23,11,12,14,13,21,22,17,8,9,10,5,4,6,7,3,2,1/E:(21,22)/CRV:1.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1,21.1,22.1/rA:41SOOOO1O1O1OO1O1CC3C3C3CCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;s1;;s1;s1;;;;s2;;s12;s1s13;s3s11;s11;s2s5s12;s12;s14;s18s19;s8s9s13;s3s10;s22;s23;s23;s11;s15;s15;s16;s16;s16;s18;s19;s20;s4;s8;s24;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2760374 0.1469567 0.1167447</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= 17391 NPrTT= 88982 LenC2= 14732 LenP2D= 45079.</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= 290 RedAO= T EigKep= 5.46D-04 NBF= 290</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290</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= 279 280 280 280 280 MxSgAt= 41 MxSgA2= 41.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1653.61723230662</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1652.77300970151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.844222605114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1653.74944590457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.976436203066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1653.11230689220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.637139012371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.43104343118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.318736538979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.31889147315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.112151958030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.49072915726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.171837684105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.52245718051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031728023252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.52489976706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002442586554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.52554787948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000648112422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.52560172235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053842861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.52560650622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004783878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.52554998357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000056522659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.52554926290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000720669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.52555039174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001128843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.52555049608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000104345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.52555066314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000167059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.52555068346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.52555068507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.52555068546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1654.52555068544</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">-1654.52555068544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-1654.52555069</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.647846732417e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.916151051854e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.099179683232e+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=902825938.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      274888 IEndB=      274888 NGot=   939524096 MDV=    49019099</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    49019099 LenY=    48934558</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=  42195 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    41.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     42 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523392 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=902563353.</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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 4.84D+02 8.22D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 123 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 3.33D+02 2.95D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 1.21D+00 1.46D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 1.36D-03 4.92D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">100 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 4.15D-07 5.06D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 4.25D-11 4.53D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 6.98D-15 9.34D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.91D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 612 with 126 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 220.28 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">247.485 -19.029 238.794 -15.743 -6.494 174.559</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">450.731 -61.473 478.754 -47.683 -18.524 391.359</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">PT5235S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Sep  6 22:28:34 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="97">-88.32198 -18.84578 -18.83308 -18.81791 -18.79880 -18.79150 -18.78666 -18.78537 -18.78320 -18.78151 -10.07128 -10.06560 -10.06074 -10.00080 -9.98938 -9.98559 -9.98247 -9.97279 -9.96087 -9.95805 -9.95256 -9.95221 -9.93826 -9.91762 -9.91511 -7.91224 -5.93190 -5.93081 -5.92946 -1.04781 -1.03624 -1.02674 -1.00418 -0.97019 -0.95841 -0.95174 -0.91190 -0.90082 -0.83853 -0.77839 -0.76165 -0.74520 -0.74116 -0.67856 -0.65849 -0.65254 -0.64399 -0.62344 -0.60215 -0.57524 -0.57013 -0.53647 -0.52946 -0.51802 -0.49390 -0.48525 -0.47012 -0.46857 -0.46257 -0.45704 -0.45297 -0.44221 -0.43772 -0.43488 -0.42655 -0.41812 -0.41351 -0.41311 -0.40797 -0.40281 -0.39436 -0.38157 -0.37935 -0.37438 -0.37125 -0.36871 -0.36523 -0.35858 -0.35510 -0.35007 -0.33673 -0.32901 -0.32140 -0.30152 -0.29350 -0.28468 -0.28069 -0.27844 -0.27373 -0.27289 -0.26754 -0.26565 -0.26466 -0.25469 -0.25265 -0.24959 -0.24773</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="193">-0.12355 -0.12133 -0.11513 -0.09766 -0.07135 -0.04912 -0.03216 -0.01373 -0.00874 0.00939 0.01897 0.03387 0.05528 0.06610 0.07854 0.08789 0.08960 0.09354 0.09835 0.10036 0.11291 0.11561 0.11595 0.12719 0.13737 0.14204 0.14461 0.14704 0.15390 0.15659 0.15872 0.16691 0.17576 0.17808 0.18379 0.19205 0.19967 0.20172 0.20676 0.21617 0.22648 0.22942 0.23419 0.23779 0.23901 0.24783 0.25573 0.25915 0.26604 0.27434 0.27719 0.28784 0.29152 0.29926 0.30554 0.31360 0.31851 0.32568 0.33022 0.33583 0.33697 0.34000 0.34323 0.35162 0.35931 0.36729 0.37322 0.38111 0.38549 0.39451 0.40076 0.40673 0.40987 0.41742 0.42179 0.42686 0.43635 0.44825 0.45775 0.46141 0.47780 0.48020 0.48617 0.49995 0.50798 0.51703 0.53957 0.54755 0.54833 0.56192 0.57148 0.57589 0.59126 0.59675 0.60087 0.61351 0.63872 0.64378 0.64586 0.66413 0.67663 0.68345 0.70086 0.70746 0.71056 0.71927 0.75819 0.76524 0.77695 0.79001 0.79258 0.79979 0.80351 0.81772 0.82437 0.82891 0.85636 0.86583 0.87106 0.88750 0.89428 0.91355 0.91641 0.92072 0.93879 0.95451 0.96326 0.96514 0.96830 0.98294 0.99646 1.00858 1.02214 1.03993 1.05258 1.06542 1.08431 1.09495 1.10079 1.10496 1.12417 1.13669 1.14779 1.15119 1.16571 1.18659 1.19372 1.19594 1.22302 1.23015 1.24685 1.27846 1.29459 1.33466 1.36413 1.42041 1.46647 1.61968 1.64815 1.67349 1.70185 1.72203 1.76679 1.82048 5.02965 5.05529 5.10075 7.34466 22.23665 22.28418 22.44887 22.47232 22.50643 22.51616 22.54080 22.56518 22.57132 22.59848 22.60274 22.63658 22.65696 22.67404 22.75704 41.39009 41.42618 41.46319 41.47683 41.48921 41.51018 41.52354 41.53461 41.55632 191.58110</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="41">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="41">S O O O O O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="41">1.003374 -0.309829 -0.253391 -0.553243 -0.243955 -0.505042 -0.483349 -0.510656 -0.188347 -0.340278 0.039688 0.128957 0.348441 -0.246869 -0.333895 -0.713400 0.219267 -0.346199 -0.250783 -0.211732 0.115847 0.241422 0.343487 -0.749356 -0.607678 0.252736 0.271054 0.230873 0.272155 0.220534 0.251848 0.284465 0.305521 0.256286 0.413044 0.443274 0.242944 0.244823 0.222987 0.238806 0.256168</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">S O O O O O O O O O C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">1.003374 -0.309829 -0.253391 -0.140199 -0.243955 -0.505042 -0.483349 -0.067382 -0.188347 -0.340278 0.292425 0.128957 0.348441 -0.246869 0.168032 0.031137 0.219267 -0.061733 0.054738 0.044555 0.115847 0.241422 0.343487 -0.038602 -0.112704</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">-3.34370444e+00 1.33101010e+00 -1.43401466e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.47484720e+02 -1.90294941e+01 2.38793725e+02 -1.57426945e+01 -6.49408271e+00 1.74558545e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-11.4736 -7.6548 -4.6976 -0.0009 -0.0008 0.0014 17.1479 27.5868 45.6372</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="117">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="117">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="117">16.8370 27.5728 45.6239 47.9019 55.2064 68.4842 80.6636 81.7915 102.1092 126.8717 130.5758 139.7199 157.0993 171.5517 183.3439 187.5547 205.7538 212.3881 230.0591 236.7808 238.6680 254.6705 275.7527 284.1290 309.7741 324.1712 342.2738 355.9427 369.3447 377.2593 387.3427 405.1534 424.4394 433.8192 457.5074 493.9887 502.7284 542.2054 566.8182 571.7480 576.6069 601.2099 626.6071 636.0055 673.5682 688.5358 714.3163 750.3675 760.5658 774.6008 780.9978 792.2738 827.1259 829.7351 834.8335 849.4306 890.4229 929.3943 940.6692 961.6701 968.4101 974.5848 1001.8532 1006.9503 1011.0367 1012.1434 1054.2148 1055.4373 1065.1460 1087.5337 1112.9730 1125.5962 1139.1838 1160.2962 1187.4673 1194.2157 1238.8795 1242.9726 1257.1909 1281.6263 1296.5160 1329.7906 1345.8948 1365.3354 1371.7139 1396.2364 1400.0315 1412.9448 1418.2370 1444.5433 1451.6907 1457.5240 1467.4529 1471.4271 1492.7313 1551.6065 1581.5881 1597.5519 1616.0041 1647.3615 1667.1205 2970.6229 2994.1451 3001.3088 3033.3673 3040.2244 3077.3277 3095.7355 3104.4918 3109.9034 3112.0539 3122.8391 3149.9946 3155.2529 3159.9271 3177.6698 3221.4040</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="117">4.7595 5.4666 3.7132 5.9085 6.7932 8.5999 7.3410 3.5969 10.3136 7.7612 8.8903 7.4794 1.1311 5.8889 4.9722 6.8271 5.1959 1.5909 5.8573 4.0619 3.4029 7.5302 7.4248 3.4055 7.7204 9.6430 7.3601 3.6813 5.0352 3.8164 2.9532 6.0960 3.6926 8.1806 4.5713 4.7390 5.6787 4.8040 5.0860 5.7503 3.6655 1.3772 1.5541 3.0431 6.0785 8.4396 8.4159 4.8703 3.3609 2.9530 2.2724 4.2472 1.4422 5.8072 2.0936 8.3341 2.5403 1.6740 1.8639 1.3815 10.7021 2.7149 1.3788 3.1916 1.5421 1.5229 2.4223 1.8556 2.9667 2.6369 2.1209 2.9297 2.5119 2.2476 1.4216 1.8587 1.2835 1.5833 1.5504 1.4235 3.3236 1.3997 1.3842 7.7282 1.5215 1.2072 1.1685 2.5095 1.2548 3.0034 1.1033 1.0445 1.0585 1.0625 1.0466 6.9311 8.9277 7.7576 10.2249 4.9542 10.3723 1.0709 1.0366 1.0370 1.0642 1.0791 1.0973 1.0998 1.1006 1.0624 1.1075 1.1003 1.0884 1.0676 1.0911 1.0994 1.1158</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="117">0.0008 0.0024 0.0046 0.0080 0.0122 0.0238 0.0281 0.0142 0.0634 0.0736 0.0893 0.0860 0.0164 0.1021 0.0985 0.1415 0.1296 0.0423 0.1827 0.1342 0.1142 0.2877 0.3326 0.1620 0.4365 0.5970 0.5080 0.2748 0.4047 0.3200 0.2611 0.5896 0.3919 0.9071 0.5638 0.6813 0.8456 0.8321 0.9627 1.1075 0.7180 0.2933 0.3595 0.7253 1.6248 2.3573 2.5301 1.6157 1.1455 1.0439 0.8166 1.5707 0.5813 2.3556 0.8597 3.5430 1.1867 0.8519 0.9717 0.7528 5.9134 1.5193 0.8154 1.9066 0.9288 0.9192 1.5861 1.2179 1.9831 1.8375 1.5479 2.1870 1.9206 1.7828 1.1810 1.5618 1.1606 1.4413 1.4438 1.3776 3.2916 1.4583 1.4773 8.4881 1.6867 1.3866 1.3494 2.9518 1.4870 3.6925 1.3700 1.3074 1.3430 1.3554 1.3740 9.8314 13.1576 11.6651 15.7323 7.9214 16.9848 5.5680 5.4754 5.5037 5.7695 5.8766 6.1223 6.2100 6.2500 6.0538 6.3194 6.3222 6.3627 6.2623 6.4191 6.5407 6.8221</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="117">0.2892 0.3965 1.0224 2.0044 4.3822 1.7838 0.8428 0.9398 0.9447 4.8557 0.9023 10.4595 1.0839 2.8181 0.9993 8.6399 2.2021 0.3571 1.1102 2.6864 3.6390 23.1509 4.6639 4.2719 9.0400 4.1840 10.2123 13.4691 7.2482 4.5156 3.6763 23.8811 24.8748 34.4835 7.2451 3.1801 3.6077 4.8328 68.6285 38.1010 4.2635 80.0847 45.7254 31.1228 3.2370 7.1861 4.7215 59.2256 22.1327 38.1432 32.1660 32.2752 344.9583 8.6567 54.4103 104.5385 13.8669 0.7554 7.3045 0.2732 68.7947 36.9536 64.6398 28.2926 32.1677 7.6733 21.1577 45.8966 141.1100 114.2644 30.3234 249.4811 149.9799 58.9789 81.5450 65.9426 130.1353 124.4357 128.8031 8.5964 119.1072 5.5157 55.5685 8.5802 18.9008 34.1482 25.0794 8.4902 11.8607 5.2474 21.9152 16.0963 31.5854 36.6491 16.1446 19.6938 223.7966 94.1775 120.7550 3.4928 190.1291 1501.0434 7.7793 13.5616 19.8925 17.7413 14.3495 16.7971 19.3033 2.4140 13.9845 4.3974 2.5684 206.8212 17.3957 5.8066 3.6145</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="41">16 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="14391">0.03 0.03 0.04 0.02 -0.02 -0.07 -0.01 -0.03 0.03 0.08 0.03 -0.02 0.02 0.00 -0.04 0.06 0.06 0.09 -0.02 0.01 0.02 0.02 0.00 -0.09 -0.04 -0.04 -0.05 0.03 -0.06 -0.12 0.03 -0.04 -0.02 0.03 0.01 -0.01 0.03 0.01 -0.01 0.04 0.03 0.03 0.08 -0.04 0.01 0.05 -0.03 -0.03 0.02 0.00 -0.04 0.06 0.03 0.02 0.07 0.05 0.07 0.07 0.05 0.06 0.00 -0.01 -0.05 -0.05 -0.04 -0.02 -0.18 -0.02 0.04 -0.28 0.00 0.16 -0.22 -0.03 -0.02 -0.01 -0.05 0.00 0.13 -0.05 -0.05 0.12 -0.05 0.09 0.04 -0.02 -0.05 0.06 -0.03 -0.01 0.08 -0.02 -0.05 0.06 0.03 0.02 0.08 0.07 0.10 0.09 0.07 0.09 0.07 0.02 -0.05 0.01 -0.02 -0.12 -0.20 0.02 0.27 -0.32 -0.01 0.11 -0.39 0.01 0.20 -0.32 -0.01 0.02 -0.14 -0.04 -0.11 0.04 0.04 0.06 -0.03 -0.05 0.02 -0.04 0.02 0.06 0.08 -0.05 0.14 -0.06 -0.07 -0.03 0.05 0.06 0.07 0.05 0.13 0.07 0.02 -0.04 0.03 0.00 -0.01 0.00 0.00 0.00 -0.07 0.01 -0.02 0.09 -0.05 -0.07 -0.06 -0.02 -0.03 -0.02 -0.02 -0.02 -0.03 0.00 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                        <array dataType="xsd:integer" dictRef="x:elementType" size="41">16 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="41">31.97207 15.99491 15.99491 15.99491 15.99491 15.99491 15.99491 15.99491 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">372.05150</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99988 0.01557 -0.00136 -0.01553 0.9995 0.02746 0.00178 -0.02744 0.99962</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
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                            dictRef="cc:rottemp"
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                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.27604 0.14696 0.11674</array>
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                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="117">24.22 39.67 65.64 68.92 79.43 98.53 116.06 117.68 146.91 182.54 187.87 201.03 226.03 246.82 263.79 269.85 296.03 305.58 331.00 340.67 343.39 366.41 396.75 408.80 445.70 466.41 492.45 512.12 531.40 542.79 557.30 582.92 610.67 624.17 658.25 710.74 723.31 780.11 815.52 822.62 829.61 865.01 901.55 915.07 969.11 990.65 1027.74 1079.61 1094.28 1114.48 1123.68 1139.90 1190.05 1193.80 1201.14 1222.14 1281.12 1337.19 1353.41 1383.63 1393.32 1402.21 1441.44 1448.78 1454.65 1456.25 1516.78 1518.54 1532.51 1564.72 1601.32 1619.48 1639.03 1669.41 1708.50 1718.21 1782.47 1788.36 1808.82 1843.97 1865.39 1913.27 1936.44 1964.41 1973.59 2008.87 2014.33 2032.91 2040.52 2078.37 2088.66 2097.05 2111.33 2117.05 2147.70 2232.41 2275.55 2298.52 2325.07 2370.18 2398.61 4274.06 4307.90 4318.21 4364.33 4374.20 4427.58 4454.07 4466.67 4474.45 4477.55 4493.06 4532.13 4539.70 4546.42 4571.95 4634.88</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.292407</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
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                     <scalar dataType="xsd:string"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.235622</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-1654.233144</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-1654.207366</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-1654.206422</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1654.289929</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
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                        <scalar dataType="xsd:double" dictRef="cc:s.total">175.755</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">43.634</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">35.472</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">197.886</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">89.477</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">96.649</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.976</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.984</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.997</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.979</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.999</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.978</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.902</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.975</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.622</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.969</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.196</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.962</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.875</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.962</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.847</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.604</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.947</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.414</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.611</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.926</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.993</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.612</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.923</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.938</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.615</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.914</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.808</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.621</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.895</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.584</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.626</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.877</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.418</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.631</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.862</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.294</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.632</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.857</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.252</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.640</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.832</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.081</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.643</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.822</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.023</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.652</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.795</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.878</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.656</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.784</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.781</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.665</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.755</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.698</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.677</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.718</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.560</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.683</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.703</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.509</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.699</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.655</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.709</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.627</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.289</scalar>
                        </list>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.721</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.591</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.202</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.731</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.563</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.140</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.535</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">30</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.519</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">31</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.756</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.497</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.010</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">32</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.770</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.459</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.944</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">33</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.786</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.417</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.877</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">34</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.795</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.397</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.846</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">35</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.816</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.344</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.773</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">36</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.850</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.263</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.673</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">37</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.858</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.244</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.651</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">38</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">40</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.092</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.501</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">41</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.933</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.082</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.029</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.448</scalar>
                        </list>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">26.119395</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">60.142130</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">10.568264</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">24.334327</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
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                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
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                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.450360</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.457673</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
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                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">7.100772</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">16.350131</scalar>
                     </list>
                  </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">
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                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a35" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">356.22009999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H16O9S/c1-8(2)14(18)23-7-9(3)24-15(19)10-5-4-6-11(25(20,21)22)12(10)13(16)17/h4-6,9,16,20H,1,7H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,16,20,18,19,15,23,11,12,14,13,21,22,17,8,9,10,5,4,6,7,3,2,1/E:(21,22)/CRV:1.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1,21.1,22.1/rA:41SOOOO1O1O1OO1O1CC3C3C3CCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;s1;;s1;s1;;;;s2;;s12;s1s13;s3s11;s11;s2s5s12;s12;s14;s18s19;s8s9s13;s3s10;s22;s23;s23;s11;s15;s15;s16;s16;s16;s18;s19;s20;s4;s8;s24;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
