<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000194056</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Oct-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-3.45088"
                        y3="-2.89075"
                        z3="0.09879"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-3.95904"
                        y3="2.3684"
                        z3="-0.09284"/>
                  <atom elementType="S"
                        id="a3"
                        x3="4.1478"
                        y3="-2.16341"
                        z3="-0.08552"/>
                  <atom elementType="S"
                        id="a4"
                        x3="5.45507"
                        y3="4.66553"
                        z3="-0.00858"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.39385"
                        y3="-3.16026"
                        z3="1.7600"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.92867"
                        y3="2.66174"
                        z3="-1.75159"/>
                  <atom elementType="O"
                        id="a7"
                        x3="3.97462"
                        y3="-2.5692"
                        z3="-1.70771"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.84886"
                        y3="-2.72175"
                        z3="-0.19436"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-2.69976"
                        y3="-3.95879"
                        z3="-0.49964"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-5.30539"
                        y3="1.9342"
                        z3="0.16826"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-3.43589"
                        y3="3.55541"
                        z3="0.52489"/>
                  <atom elementType="O"
                        id="a12"
                        x3="5.50688"
                        y3="-1.71207"
                        z3="0.03813"/>
                  <atom elementType="O"
                        id="a13"
                        x3="3.6659"
                        y3="-3.28693"
                        z3="0.66246"/>
                  <atom elementType="N"
                        id="a14"
                        x3="3.37609"
                        y3="2.86423"
                        z3="0.00442"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.63162"
                        y3="0.03666"
                        z3="0.01363"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.80983"
                        y3="0.17407"
                        z3="0.00951"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.2230"
                        y3="-1.26396"
                        z3="0.02213"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.4610"
                        y3="1.20045"
                        z3="0.00729"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.64838"
                        y3="-0.98554"
                        z3="0.00141"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.39165"
                        y3="1.47053"
                        z3="0.01046"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.62742"
                        y3="-1.38133"
                        z3="0.03021"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.86345"
                        y3="1.04479"
                        z3="-0.01366"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.04084"
                        y3="-0.82255"
                        z3="-0.02369"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.34194"
                        y3="-2.41687"
                        z3="0.02184"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.82309"
                        y3="2.50183"
                        z3="0.02862"/>
                  <atom elementType="C"
                        id="a26"
                        x3="1.00455"
                        y3="-2.28907"
                        z3="0.01761"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.42402"
                        y3="-0.23364"
                        z3="0.00453"/>
                  <atom elementType="C"
                        id="a28"
                        x3="0.52458"
                        y3="2.63173"
                        z3="0.02853"/>
                  <atom elementType="C"
                        id="a29"
                        x3="2.80671"
                        y3="1.58705"
                        z3="-0.00158"/>
                  <atom elementType="C"
                        id="a30"
                        x3="3.62359"
                        y3="0.44246"
                        z3="-0.02229"/>
                  <atom elementType="C"
                        id="a31"
                        x3="4.3684"
                        y3="3.55627"
                        z3="-0.00352"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.78422"
                        y3="-3.43061"
                        z3="0.00848"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.45284"
                        y3="3.40947"
                        z3="0.06775"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.63321"
                        y3="-3.19607"
                        z3="0.04025"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.53038"
                        y3="-0.34175"
                        z3="-0.00146"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.99127"
                        y3="3.62405"
                        z3="0.04604"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.71896"
                        y3="0.55355"
                        z3="-0.03524"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.08667"
                        y3="-3.7252"
                        z3="2.13412"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.74045"
                        y3="3.01903"
                        z3="-2.14316"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.73552"
                        y3="-2.98938"
                        z3="-2.13871"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a38" order="S"/>
                  <bond atomRefs2="a6 a39" order="S"/>
                  <bond atomRefs2="a7 a40" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
                  <bond atomRefs2="a27 a35" order="S"/>
                  <bond atomRefs2="a28 a36" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a37" order="S"/>
               </bondArray>
               <formula concise="C 17 H 9 N 1 O 9 S 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">490.4431999999998</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/C17H9NO9S4/c19-29(20,21)13-5-12(18-7-28)8-1-2-10-14(30(22,23)24)6-15(31(25,26)27)11-4-3-9(13)16(8)17(10)11/h1-6,19,22,25H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,25,26,24,30,27,31,20,19,18,17,29,23,22,21,16,15,14,7,12,13,6,10,11,5,8,9,4,3,2,1/E:(20,21)(23,24)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1,21.1,23.1,24.1,26.1,27.1,28.1/rA:40SSSS1OOOO1O1O1O1O1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;;s1;s2;s3;s1;s1;s2;s2;s3;s3;;;s15;s15;s15;s16;s16;s1s17;s2s18;s3s19;s17;s18;s19s24;s21s22;s20s25;s14s20;s23s29;s4s14;s24;s25;s26;s27;s28;s30;s5;s6;s7;/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-16294.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=000194056.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,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000194056</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">32 32 32 32 16 16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">31.9720718 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">0 0 0 0 0 0 0 0 0 0 0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">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="43">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 1 1 2 2 2 2 3 3 3 3 4 5 6 7 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 24 24 25 25 26 27 28 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">5 8 9 21 6 10 11 22 7 12 13 23 31 38 39 40 29 31 16 17 18 19 20 21 24 22 25 23 26 28 29 27 27 30 26 32 28 33 34 35 36 30 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.6839 1.4383 1.4363 1.7208 1.6848 1.4385 1.4368 1.72 1.6811 1.4374 1.4332 1.7398 1.5529 0.9691 0.9695 0.9702 1.3984 1.2098 1.448 1.4288 1.4291 1.4311 1.421 1.4093 1.451 1.4112 1.4495 1.4022 1.454 1.4493 1.4199 1.3973 1.396 1.3928 1.3525 1.1061 1.3539 1.1054 1.1038 1.1116 1.0967 1.4063 1.1011</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="70">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">5 5 5 8 8 9 6 6 6 10 10 11 7 7 7 12 12 13 1 2 3 29 16 16 17 15 15 19 15 15 21 15 15 22 16 16 23 16 16 28 1 1 17 2 2 18 3 3 19 17 17 26 18 18 28 19 19 24 21 21 22 20 20 25 14 14 20 23 23 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 5 6 7 14 15 15 15 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 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">8 9 21 9 21 21 10 11 22 11 22 22 12 13 23 13 23 23 38 39 40 31 17 18 18 19 20 20 21 24 24 22 25 25 23 26 26 28 29 29 17 27 27 18 27 27 19 30 30 26 32 32 28 33 33 24 34 34 22 35 35 25 36 36 20 30 30 29 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">104.6427 105.9204 99.4104 120.7122 110.7274 112.6681 104.3668 105.8369 99.661 120.8052 110.825 112.5842 104.8448 106.2447 98.9038 121.2776 110.8871 111.8195 116.7405 116.5327 116.8987 148.9137 119.8964 120.029 120.0745 120.4272 119.6144 119.9583 119.229 118.1613 122.6098 119.1428 118.4031 122.4536 119.1973 117.8361 122.9665 119.08 118.8747 122.0449 123.3771 116.6402 119.974 123.2848 116.7137 119.9905 122.88 115.7093 121.4028 121.9655 119.0391 118.9881 121.6149 119.1431 119.2288 121.707 118.9945 119.2937 121.5666 119.1842 119.2493 121.2406 118.0702 120.6888 118.7308 120.4576 120.8115 119.7487 120.5213 119.7299</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A71 A72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">190.6956</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.7094</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="105">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">8 9 21 5 5 8 8 9 9 10 11 22 6 6 10 10 11 11 12 13 23 7 7 12 12 13 13 31 31 17 17 18 18 16 16 18 18 16 16 17 17 15 15 20 20 15 15 19 19 15 15 24 24 15 15 21 21 15 15 25 25 15 15 22 22 16 16 26 26 16 16 23 23 16 16 29 29 16 16 28 28 1 1 17 17 2 2 18 18 3 3 19 19 17 17 32 32 18 18 33 33 14 14 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">5 5 5 21 21 21 21 21 21 6 6 6 22 22 22 22 22 22 7 7 7 23 23 23 23 23 23 29 29 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 22 22 22 22 25 25 25 25 23 23 23 23 26 26 26 26 28 28 28 28 29 29 29 29 27 27 27 27 27 27 27 27 30 30 30 30 26 26 26 26 28 28 28 28 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="105">38 38 38 17 27 17 27 17 27 39 39 39 18 27 18 27 18 27 40 40 40 19 30 19 30 19 30 20 30 19 20 19 20 21 24 21 24 22 25 22 25 23 26 23 26 28 29 28 29 1 27 1 27 26 32 26 32 2 27 2 27 28 33 28 33 3 30 3 30 24 34 24 34 25 36 25 36 14 30 14 30 22 35 22 35 21 35 21 35 29 37 29 37 19 34 19 34 20 36 20 36 23 37 23 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="105">40.0496 -88.5191 154.512 82.697 -96.2228 -167.6278 13.4525 -29.052 152.0283 35.0007 -93.474 149.5752 82.006 -96.7875 -168.4797 12.7268 -29.7481 151.4585 37.5711 -91.9733 152.0816 76.2567 -102.7312 -174.0277 6.9844 -35.3187 145.6934 -179.5523 0.303 0.5802 -179.5636 -179.3317 0.5245 179.8066 -0.2038 -0.2815 179.7081 178.8326 -1.4311 -1.0791 178.6571 179.005 -0.8952 -0.8507 179.2491 0.5868 -179.6332 -179.5563 0.2237 -177.6878 1.1975 2.3231 -178.7915 0.1893 -178.8217 -179.8215 1.1675 -177.219 1.5367 3.0559 -178.1884 1.2683 -177.4025 -179.0047 2.3246 -178.0365 0.8952 1.8583 -179.21 0.8884 -178.3062 -179.0077 1.7977 -0.7824 178.9908 179.4449 -0.7819 -179.7646 0.3806 0.0085 -179.8463 178.2021 -1.7932 -0.7565 179.2481 178.1989 -1.8057 -0.6366 179.3588 178.706 -1.416 -0.2982 179.5798 -0.5422 178.65 178.4693 -2.3384 -0.159 -179.9263 178.5106 -1.2567 179.7949 -0.0841 -0.3529 179.7681</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">230</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</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">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 24310 NPrTT= 122939 LenC2= 18441 LenP2D= 55244.</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= 360 RedAO= T EigKep= 9.55D-05 NBF= 360</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360</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 20 out of a maximum of 230</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="114">0.00202 0.00450 0.00570 0.01057 0.01412 0.01506 0.01507 0.01551 0.01605 0.01643 0.01676 0.01698 0.01715 0.01733 0.01757 0.01786 0.01791 0.01809 0.01860 0.01908 0.01953 0.01988 0.01996 0.02003 0.02007 0.02093 0.02106 0.02116 0.02135 0.02234 0.02273 0.05688 0.10560 0.10695 0.10789 0.12556 0.12944 0.13268 0.13529 0.13590 0.15056 0.15555 0.15573 0.15996 0.16000 0.16002 0.16007 0.16018 0.16022 0.16097 0.16114 0.17835 0.19518 0.19592 0.19691 0.21731 0.22489 0.22718 0.23533 0.24548 0.24634 0.24726 0.24826 0.25000 0.25002 0.25004 0.25010 0.25107 0.25525 0.26048 0.27747 0.29809 0.30387 0.32100 0.32447 0.32920 0.33084 0.33269 0.33548 0.33576 0.33672 0.34053 0.36728 0.37251 0.37429 0.37785 0.37847 0.38516 0.38637 0.39104 0.39422 0.40256 0.41820 0.42411 0.43766 0.44338 0.44950 0.45618 0.45930 0.46054 0.47011 0.49599 0.52656 0.52943 0.53377 0.53515 0.53822 0.60833 0.99829 1.01281 1.01603 1.01820 1.02201 1.03320</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.02371008D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00074131 0.00000029</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000024 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="220">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="220">3.50500 3.05106 3.05807 3.56347 3.50818 3.05084 3.05841 3.56089 3.50402 3.05335 3.05687 3.57187 3.06190 1.89319 1.89316 1.89333 2.59100 2.29171 2.72061 2.74052 2.74013 2.73593 2.72169 2.68182 2.72576 2.68198 2.72798 2.68264 2.72227 2.71826 2.71171 2.64047 2.64051 2.63427 2.61109 2.06396 2.61068 2.06412 2.06455 2.07366 2.06715 2.68109 2.06834 1.92462 1.88595 1.64872 2.09232 1.88780 1.97292 1.92399 1.88352 1.65177 2.09290 1.88992 1.97068 1.92191 1.88879 1.65146 2.08999 1.88808 1.97316 1.88601 1.88418 1.88469 2.93771 2.08789 2.08820 2.10709 2.08706 2.08795 2.10815 2.03921 2.08045 2.16352 2.04035 2.08115 2.16169 2.02622 2.08343 2.17354 2.08276 2.08482 2.11561 2.12467 1.98984 2.16868 2.12467 1.99104 2.16748 2.12060 1.98468 2.17789 2.11375 2.08046 2.08893 2.10536 2.08246 2.09532 2.11376 2.08195 2.08746 2.04356 2.11947 2.12015 2.12091 2.06990 2.09237 2.09950 2.08664 2.09703 2.07220 2.10276 2.10821 3.17740 3.14126 1.18724 -1.13000 3.12862 1.24991 -1.89112 -3.06035 0.08181 -0.70104 2.44111 1.14745 -1.16813 3.09229 1.23889 -1.90181 -3.07037 0.07211 -0.71027 2.43221 1.21497 -1.09934 -3.12599 1.23631 -1.90170 -3.07573 0.06944 -0.71923 2.42595 -3.13496 0.00019 -0.00118 3.13301 3.14095 -0.00804 -3.13913 0.00339 0.00193 -3.13875 3.14157 0.00200 0.00052 -3.13906 3.13575 -0.00500 0.00165 -3.13910 0.00804 -3.13487 -3.14104 -0.00077 3.13959 -0.00262 -0.00297 3.13801 0.00074 -3.12970 -3.13986 0.01288 3.13992 -0.00265 -0.00379 3.13682 0.00421 -3.12651 -3.13522 0.01724 3.13785 -0.00773 -0.00463 3.13297 0.00926 -3.12610 -3.13141 0.01642 -0.00189 3.13768 3.14105 -0.00256 3.14054 0.00543 -0.00240 -3.13751 -3.14147 0.00051 0.00070 -3.14051 -3.14041 0.00079 0.00209 -3.13989 -3.13281 0.00217 0.01250 -3.13570 -0.00713 3.12821 3.12326 -0.02459 -0.00428 3.13936 3.12636 -0.01319 3.13710 0.00213 -0.01093 3.13729</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="220">3.50496 3.05107 3.05810 3.56332 3.50815 3.05088 3.05841 3.56074 3.50363 3.05334 3.05694 3.57201 3.06172 1.89320 1.89316 1.89333 2.59099 2.29174 2.72060 2.74052 2.74014 2.73598 2.72167 2.68181 2.72576 2.68196 2.72797 2.68262 2.72229 2.71828 2.71171 2.64048 2.64052 2.63427 2.61107 2.06395 2.61066 2.06412 2.06454 2.07366 2.06716 2.68109 2.06834 1.92441 1.88588 1.64911 2.09245 1.88777 1.97275 1.92369 1.88350 1.65221 2.09309 1.88990 1.97043 1.92175 1.88875 1.65173 2.09008 1.88803 1.97309 1.88576 1.88390 1.88462 2.93764 2.08792 2.08822 2.10705 2.08706 2.08795 2.10815 2.03923 2.08043 2.16353 2.04036 2.08113 2.16169 2.02616 2.08339 2.17363 2.08275 2.08485 2.11559 2.12466 1.98982 2.16871 2.12461 1.99106 2.16752 2.12063 1.98458 2.17796 2.11377 2.08047 2.08890 2.10535 2.08248 2.09530 2.11378 2.08194 2.08745 2.04350 2.11951 2.12018 2.12093 2.06988 2.09237 2.09949 2.08666 2.09701 2.07217 2.10274 2.10826 3.17736 3.14145 1.18709 -1.13011 3.12856 1.24949 -1.89172 -3.06084 0.08113 -0.70153 2.44045 1.14623 -1.16934 3.09118 1.23833 -1.90260 -3.07108 0.07118 -0.71097 2.43130 1.21596 -1.09831 -3.12497 1.23623 -1.90178 -3.07589 0.06928 -0.71937 2.42580 -3.13494 0.00031 -0.00121 3.13299 3.14078 -0.00820 -3.13899 0.00335 0.00219 -3.13865 -3.14159 0.00218 0.00041 -3.13900 3.13573 -0.00491 0.00162 -3.13903 0.00808 -3.13483 -3.14099 -0.00072 3.13910 -0.00292 -0.00328 3.13789 0.00080 -3.12975 -3.13999 0.01265 3.13964 -0.00269 -0.00425 3.13661 0.00410 -3.12674 -3.13515 0.01719 3.13785 -0.00773 -0.00475 3.13286 0.00919 -3.12598 -3.13137 0.01665 -0.00184 3.13779 3.14109 -0.00246 3.14058 0.00537 -0.00235 -3.13757 -3.14114 0.00075 0.00085 -3.14045 -3.14016 0.00114 0.00212 -3.13977 -3.13281 0.00220 0.01249 -3.13568 -0.00713 3.12802 3.12336 -0.02468 -0.00430 3.13928 3.12647 -0.01313 3.13703 0.00204 -0.01089 3.13730</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">0.000083 0.000012 0.003171 0.000741</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.136820e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 1 1 2 2 2 2 3 3 3 3 4 5 6 7 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 24 24 25 25 26 27 28 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">5 8 9 21 6 10 11 22 7 12 13 23 31 38 39 40 29 31 16 17 18 19 20 21 24 22 25 23 26 28 29 27 27 30 26 32 28 33 34 35 36 30 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.8548 1.6145 1.6183 1.8857 1.8564 1.6144 1.6184 1.8843 1.8542 1.6158 1.6176 1.8902 1.6203 1.0018 1.0018 1.0019 1.3711 1.2127 1.4397 1.4502 1.45 1.4478 1.4403 1.4192 1.4424 1.4192 1.4436 1.4196 1.4406 1.4384 1.435 1.3973 1.3973 1.394 1.3817 1.0922 1.3815 1.0923 1.0925 1.0973 1.0939 1.4188 1.0945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="70">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">5 5 5 8 8 9 6 6 6 10 10 11 7 7 7 12 12 13 1 2 3 29 16 16 17 15 15 19 15 15 21 15 15 22 16 16 23 16 16 28 1 1 17 2 2 18 3 3 19 17 17 26 18 18 28 19 19 24 21 21 22 20 20 25 14 14 20 23 23 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 5 6 7 14 15 15 15 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 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">8 9 21 9 21 21 10 11 22 11 22 22 12 13 23 13 23 23 38 39 40 31 17 18 18 19 20 20 21 24 24 22 25 25 23 26 26 28 29 29 17 27 27 18 27 27 19 30 30 26 32 32 28 33 33 24 34 34 22 35 35 25 36 36 20 30 30 29 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">110.2726 108.0568 94.4649 119.8811 108.1631 113.0397 110.2365 107.9179 94.6393 119.9145 108.2842 112.9116 110.1175 108.2199 94.6218 119.7474 108.1789 113.054 108.0606 107.9553 107.9849 168.3186 119.6274 119.6452 120.7274 119.5796 119.631 120.7881 116.8381 119.2013 123.9606 116.9032 119.241 123.8556 116.0939 119.3715 124.5346 119.3333 119.4513 121.2154 121.7344 114.0093 124.2563 121.7347 114.078 124.1873 121.5017 113.714 124.7839 121.1089 119.2014 119.6866 120.628 119.3161 120.053 121.1095 119.2868 119.6028 117.0874 121.4369 121.4757 121.5194 118.5966 119.8839 120.2925 119.5554 120.1511 118.7283 120.4791 120.7915</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A71</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">12</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">182.0515</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="104">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">8 9 21 5 5 8 8 9 9 10 11 22 6 6 10 10 11 11 12 13 23 7 7 12 12 13 13 31 31 17 17 18 18 16 16 18 18 16 16 17 17 15 15 20 20 15 15 19 19 15 15 24 24 15 15 21 21 15 15 25 25 15 15 22 22 16 16 26 26 16 16 23 23 16 16 29 29 16 16 28 28 1 1 17 17 2 2 18 18 3 3 19 19 17 17 32 32 18 18 33 33 14 14 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">5 5 5 21 21 21 21 21 21 6 6 6 22 22 22 22 22 22 7 7 7 23 23 23 23 23 23 29 29 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 22 22 22 22 25 25 25 25 23 23 23 23 26 26 26 26 28 28 28 28 29 29 29 29 27 27 27 27 27 27 27 27 30 30 30 30 26 26 26 26 28 28 28 28 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="104">38 38 38 17 27 17 27 17 27 39 39 39 18 27 18 27 18 27 40 40 40 19 30 19 30 19 30 20 30 19 20 19 20 21 24 21 24 22 25 22 25 23 26 23 26 28 29 28 29 1 27 1 27 26 32 26 32 2 27 2 27 28 33 28 33 3 30 3 30 24 34 24 34 25 36 25 36 14 30 14 30 22 35 22 35 21 35 21 35 29 37 29 37 19 34 19 34 20 36 20 36 23 37 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="104">68.0239 -64.7442 179.257 71.6145 -108.3535 -175.3449 4.6872 -40.1666 139.8654 65.744 -66.9287 177.1753 70.9831 -108.9659 -175.9193 4.1318 -40.6956 139.3554 69.6125 -62.9878 -179.1059 70.8351 -108.9596 -176.2264 3.9789 -41.2087 138.9966 -179.6197 0.0111 -0.0676 179.5085 179.9631 -0.4608 -179.8587 0.1941 0.1103 -179.8369 -180.0012 0.1143 0.0298 -179.8546 179.6653 -0.2863 0.0943 -179.8573 0.4607 -179.6151 -179.9685 -0.0443 179.8855 -0.15 -0.1701 179.7944 0.0426 -179.3189 -179.9006 0.738 179.9044 -0.152 -0.217 179.7267 0.2411 -179.136 -179.6349 0.9881 179.7858 -0.443 -0.2653 179.5058 0.5306 -179.1121 -179.4166 0.9407 -0.1081 179.7761 179.9691 -0.1467 179.9396 0.311 -0.1376 -179.7662 -179.9931 0.0291 0.0399 -179.9379 -179.9325 0.0452 0.12 -179.9023 -179.4971 0.1246 0.7161 -179.6623 -0.4086 179.233 178.9498 -1.4087 -0.2454 179.8719 179.1271 -0.7556 179.7426 0.1222 -0.6261</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-3.450885"
                                 y3="-2.890745"
                                 z3="0.098794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-3.959042"
                                 y3="2.368402"
                                 z3="-0.092838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="4.147799"
                                 y3="-2.163409"
                                 z3="-0.085517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="5.455072"
                                 y3="4.665527"
                                 z3="-0.008583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.393852"
                                 y3="-3.160257"
                                 z3="1.759998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.928665"
                                 y3="2.661737"
                                 z3="-1.751587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.97462"
                                 y3="-2.569201"
                                 z3="-1.707711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.848859"
                                 y3="-2.721746"
                                 z3="-0.194357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.699761"
                                 y3="-3.958785"
                                 z3="-0.499637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-5.305388"
                                 y3="1.934202"
                                 z3="0.168258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-3.435891"
                                 y3="3.555411"
                                 z3="0.524894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="5.506877"
                                 y3="-1.712071"
                                 z3="0.038131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.665904"
                                 y3="-3.286927"
                                 z3="0.662456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="3.376086"
                                 y3="2.864225"
                                 z3="0.004423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.631622"
                                 y3="0.036659"
                                 z3="0.013627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.809825"
                                 y3="0.174067"
                                 z3="0.009508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.222998"
                                 y3="-1.263962"
                                 z3="0.022132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.460999"
                                 y3="1.200447"
                                 z3="0.007288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.648379"
                                 y3="-0.985536"
                                 z3="0.001405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.391645"
                                 y3="1.470534"
                                 z3="0.010458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.627416"
                                 y3="-1.38133"
                                 z3="0.030206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.863452"
                                 y3="1.044787"
                                 z3="-0.013662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.04084"
                                 y3="-0.822554"
                                 z3="-0.02369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.341935"
                                 y3="-2.416869"
                                 z3="0.021838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.823085"
                                 y3="2.501828"
                                 z3="0.028615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.004547"
                                 y3="-2.289073"
                                 z3="0.017613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.424016"
                                 y3="-0.233644"
                                 z3="0.004534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.52458"
                                 y3="2.631725"
                                 z3="0.028527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.80671"
                                 y3="1.587046"
                                 z3="-0.001584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.623585"
                                 y3="0.442463"
                                 z3="-0.022287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.368395"
                                 y3="3.556266"
                                 z3="-0.003519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.784223"
                                 y3="-3.430611"
                                 z3="0.008476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.452839"
                                 y3="3.409469"
                                 z3="0.067745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.633207"
                                 y3="-3.196075"
                                 z3="0.040251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.530375"
                                 y3="-0.341747"
                                 z3="-0.001455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.991269"
                                 y3="3.624045"
                                 z3="0.046036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.71896"
                                 y3="0.553548"
                                 z3="-0.035241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.086667"
                                 y3="-3.725196"
                                 z3="2.134122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.740451"
                                 y3="3.019028"
                                 z3="-2.143156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.73552"
                                 y3="-2.989381"
                                 z3="-2.138708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a38" order="S"/>
                           <bond atomRefs2="a6 a39" order="S"/>
                           <bond atomRefs2="a7 a40" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a23 a30" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a32" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a26 a34" order="S"/>
                           <bond atomRefs2="a27 a35" order="S"/>
                           <bond atomRefs2="a28 a36" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a30 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 9 N 1 O 9 S 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">490.4431999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H9NO9S4/c19-29(20,21)13-5-12(18-7-28)8-1-2-10-14(30(22,23)24)6-15(31(25,26)27)11-4-3-9(13)16(8)17(10)11/h1-6,19,22,25H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,25,26,24,30,27,31,20,19,18,17,29,23,22,21,16,15,14,7,12,13,6,10,11,5,8,9,4,3,2,1/E:(20,21)(23,24)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1,21.1,23.1,24.1,26.1,27.1,28.1/rA:40SSSS1OOOO1O1O1O1O1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;;s1;s2;s3;s1;s1;s2;s2;s3;s3;;;s15;s15;s15;s16;s16;s1s17;s2s18;s3s19;s17;s18;s19s24;s21s22;s20s25;s14s20;s23s29;s4s14;s24;s25;s26;s27;s28;s30;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 5.287114 0.000000 7.635639 9.287531 0.000000 11.680105 9.690688 6.953362 0.000000 1.683891 5.858200 7.827907 11.944632 0.000000 5.872158 1.684760 9.554428 9.752321 6.820034 0.000000 7.648855 9.483181 1.681122 7.577603 8.165092 9.477687 0.000000 1.438343 5.168335 9.014624 12.679799 2.475650 5.679226 8.953619 0.000000 1.436320 6.464098 7.091118 11.879444 2.495067 6.849007 6.923709 2.498416 0.000000 5.169538 1.438523 10.306190 11.103104 5.669314 2.471938 10.484200 4.692309 6.477860 0.000000 6.460241 1.436757 9.517870 8.975866 6.828429 2.494764 9.869705 6.474295 7.619363 2.500105 0.000000 9.035179 10.308784 1.437389 6.377979 9.180689 10.552855 2.475974 10.407438 8.525598 11.411280 10.390207 0.000000 7.150060 9.523288 1.433171 8.178810 7.145684 9.944430 2.495622 8.576406 6.505655 10.391752 9.862657 2.501826 0.000000 8.929508 7.352510 5.087311 2.750825 9.230844 7.515581 5.728155 9.944461 9.150052 8.732684 6.866707 5.048157 6.193034 0.000000 4.065119 4.064491 5.262413 7.646879 4.571652 4.569191 5.565157 5.043525 4.528158 5.046649 4.528458 6.382776 5.471374 4.904787 0.000000 5.249257 5.250493 4.076137 6.461568 5.643831 5.634114 4.526620 6.359874 5.445814 6.365462 5.452083 5.061683 4.534535 3.717885 1.447987 0.000000 2.759670 4.548980 5.446655 8.930644 3.365816 5.087025 5.631273 3.913933 3.116912 5.188016 5.326915 6.744796 5.329518 6.180114 1.428780 2.490072 0.000000 4.550370 2.759414 6.540853 7.735572 5.081698 3.364281 6.833551 5.186700 5.330026 3.917095 3.116724 7.552153 6.844772 5.115228 1.429094 2.492008 2.475919 0.000000 5.444428 6.534597 2.764424 6.813628 5.765948 6.890501 3.292487 6.728064 5.291273 7.543712 6.836961 3.926475 3.131101 4.219673 2.498687 1.431055 2.884919 3.800893 0.000000 6.517565 5.426480 4.561923 5.169118 6.885209 5.729700 5.093459 7.520708 6.817427 6.714919 5.283603 5.202391 5.313266 2.424957 2.479842 1.421036 3.783380 2.865403 2.469468 0.000000 1.720796 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5.097467 4.942179 0.000000 4.496607 6.807458 3.147453 8.256774 4.810487 7.209519 3.446237 5.873202 4.096020 7.594342 7.357501 4.539199 2.914508 5.672817 2.843606 2.470838 2.452107 4.272678 1.453957 3.779489 3.743703 5.106566 2.509756 1.352540 5.127679 0.000000 2.658908 2.658266 7.814377 10.141018 3.412862 3.423721 7.945214 2.874089 3.828238 2.875052 3.824638 9.052498 7.747410 7.472495 2.805461 4.253430 2.430297 2.431062 5.127820 5.108312 1.397288 1.396048 6.491685 3.777035 3.774683 4.882328 0.000000 6.804920 4.492987 6.011159 5.333618 7.204107 4.795946 6.478189 7.588358 7.355960 5.873210 4.096939 6.609988 6.730544 2.861070 2.841020 2.474229 4.269713 2.447761 3.787907 1.449308 5.102910 3.741512 4.273913 5.122421 1.353911 4.944162 4.878763 0.000000 7.695335 6.811332 3.983902 4.060901 8.005437 7.041502 4.642119 8.786955 7.831061 8.121299 6.566712 4.263409 4.993473 1.398360 3.771745 2.446259 4.936330 4.285193 2.821333 1.419905 6.192091 5.696045 2.421049 5.093707 3.743414 4.274630 6.491294 2.510055 0.000000 7.821321 7.823711 2.658828 4.603130 8.087061 8.059289 3.469006 9.045669 7.719038 9.054731 7.734730 2.862247 3.791967 2.434523 4.274664 2.826711 5.138407 5.140857 2.437454 2.457551 6.511835 6.514946 1.392789 4.889077 4.900658 3.784474 7.080008 3.794639 1.406337 0.000000 10.134868 8.412206 5.724515 1.552853 10.415093 8.526261 6.370296 11.153817 10.328647 9.810335 7.822154 5.390107 6.911317 1.209819 6.114581 4.909466 7.382339 6.287435 5.294004 3.634765 8.562848 7.655537 4.575683 7.606983 5.297578 6.744176 8.665169 3.953570 2.513303 3.201697 0.000000 2.722260 6.611981 5.093081 10.221377 3.154534 7.078280 5.131658 4.130968 2.050959 7.017669 7.490162 6.521671 4.500218 7.545406 3.470630 3.941408 2.210674 4.680248 3.449057 5.362427 2.756335 4.934863 4.629698 1.106106 5.932600 2.122002 4.145976 6.202039 6.170234 5.867744 8.681363 0.000000 6.609527 2.718577 7.902380 7.021591 7.056384 3.162086 8.267651 7.013804 7.494525 4.126578 2.040289 8.641105 8.449670 4.860022 3.471768 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2.133437 5.913201 5.863295 1.096724 2.729003 4.129918 3.378170 7.274748 2.453605 6.850267 6.798405 0.000000 8.867214 8.865931 2.776798 4.177433 9.101261 9.064862 3.619773 10.114150 8.695645 10.121026 8.707843 2.399839 4.042890 2.672847 5.375713 3.927766 6.213976 6.213870 3.434908 3.451663 7.597189 7.598339 2.170225 5.868500 5.874873 4.677622 8.181034 4.681422 2.173925 1.101070 3.023279 6.794149 6.801323 4.856670 9.292626 4.830139 0.000000 2.289779 6.489035 8.670202 12.885659 0.969081 7.477741 9.004463 2.647577 2.985759 6.113811 7.484675 10.024068 7.903179 10.180804 5.530406 6.610134 4.326520 5.973233 6.704101 7.843307 3.471251 5.372334 7.992674 4.494050 7.338934 5.697589 4.143089 8.130656 8.961016 9.025933 11.361218 3.938437 7.881016 6.114019 4.025580 9.173706 10.027605 0.000000 6.450949 2.288606 10.492498 10.545902 7.431790 0.969525 10.361968 6.063502 7.453552 2.615079 3.017959 11.495610 10.876733 8.397275 5.516223 6.597979 5.950206 4.322783 7.839185 6.681204 5.343367 3.457672 8.932994 7.320049 4.508863 8.114793 4.114055 5.708482 7.974744 9.005214 9.372179 7.866327 3.981070 9.166149 3.990717 6.165324 10.000118 8.012933 0.000000 8.487248 10.415701 2.289812 7.978271 9.017527 10.351478 0.970195 9.783274 7.675266 11.418564 10.802825 2.639155 3.013160 6.380108 6.526536 5.480266 6.568884 7.781825 4.257454 5.974216 7.842375 8.861981 3.469925 5.547637 8.108561 4.365812 8.874999 7.350221 5.406597 4.182486 6.894875 5.939078 9.171123 3.796700 9.870898 7.907587 4.120339 9.830030 11.220295 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1474426 0.0783250 0.0530105</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="122">-18.80933 -18.80769 -18.79047 -18.79020 -18.78906 -18.78680 -18.78636 -18.78465 -14.07960 -10.02976 -10.02152 -9.98982 -9.98959 -9.98806 -9.98773 -9.98730 -9.98172 -9.98077 -9.97978 -9.97727 -9.97691 -9.97433 -9.95632 -9.94984 -9.94823 -9.94373 -7.97949 -7.97807 -7.97637 -7.72647 -5.99909 -5.99759 -5.99682 -5.99586 -5.99530 -5.99476 -5.99362 -5.99352 -5.99182 -5.74889 -5.74014 -5.73979 -1.14924 -1.14626 -1.14459 -1.01781 -1.01424 -1.01221 -0.98291 -0.97862 -0.97733 -0.94029 -0.88554 -0.86170 -0.82557 -0.81495 -0.80316 -0.77863 -0.76054 -0.74485 -0.73446 -0.70126 -0.69660 -0.67461 -0.64764 -0.63657 -0.61574 -0.61020 -0.59363 -0.57654 -0.55154 -0.55055 -0.54325 -0.52196 -0.51061 -0.50390 -0.49821 -0.49322 -0.48649 -0.46404 -0.45342 -0.44644 -0.44327 -0.44292 -0.44002 -0.43472 -0.42782 -0.42444 -0.42381 -0.41896 -0.40459 -0.39928 -0.39716 -0.39667 -0.39400 -0.39014 -0.37837 -0.36818 -0.36463 -0.35232 -0.34400 -0.33528 -0.33316 -0.33110 -0.32857 -0.31800 -0.31573 -0.31156 -0.30693 -0.30146 -0.30047 -0.29706 -0.29390 -0.29113 -0.28176 -0.28070 -0.27948 -0.27678 -0.27404 -0.26970 -0.26633 -0.23610</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="233">-0.15908 -0.12335 -0.09935 -0.09817 -0.08468 -0.07346 -0.05590 -0.04538 -0.03673 -0.01923 -0.00950 0.00081 0.00770 0.02433 0.03338 0.04006 0.04294 0.04497 0.04890 0.05130 0.05446 0.06298 0.06740 0.07500 0.07990 0.08586 0.09785 0.10793 0.12602 0.13033 0.13326 0.13583 0.14685 0.17001 0.17118 0.17670 0.18548 0.18865 0.19218 0.19796 0.20194 0.21385 0.22300 0.22395 0.22819 0.23540 0.24614 0.24798 0.25757 0.26978 0.27111 0.27541 0.27703 0.28182 0.29226 0.30348 0.30532 0.31043 0.31159 0.31825 0.32044 0.32290 0.32920 0.33649 0.33670 0.33896 0.34345 0.35437 0.36309 0.36813 0.36941 0.37288 0.37938 0.38431 0.38569 0.39350 0.39816 0.40837 0.41959 0.42368 0.43378 0.43534 0.44403 0.45917 0.46457 0.48435 0.48969 0.49439 0.50109 0.51664 0.52303 0.52983 0.53615 0.53706 0.54270 0.54464 0.55065 0.55304 0.55870 0.56080 0.56829 0.57374 0.57420 0.58129 0.58750 0.59232 0.59764 0.60309 0.60706 0.61578 0.61888 0.63193 0.63477 0.63817 0.64835 0.65029 0.66303 0.67318 0.68088 0.69869 0.70588 0.71489 0.72288 0.73165 0.73743 0.74302 0.74741 0.75240 0.75546 0.77037 0.77471 0.78120 0.78307 0.78879 0.80104 0.80944 0.81825 0.82870 0.83278 0.83775 0.84127 0.84320 0.85751 0.86983 0.89925 0.90546 0.90973 0.91592 0.93233 0.93917 0.95711 0.96353 0.97552 0.98850 1.00511 1.01302 1.04334 1.05177 1.06140 1.07626 1.08499 1.10117 1.11417 1.14070 1.14858 1.16820 1.17174 1.19359 1.24053 1.25902 1.27342 1.29236 1.31974 1.32715 1.35983 1.38573 1.41152 1.42742 1.46067 1.46962 1.51642 1.54069 1.55869 1.67328 1.67798 1.68202 4.96542 4.97486 4.98875 5.04650 5.04961 5.05536 5.06402 5.06595 5.14871 5.16561 5.17355 5.19510 7.31097 7.38544 7.41245 7.47629 22.21042 22.39064 22.43398 22.47147 22.48908 22.55645 22.55957 22.58383 22.61638 22.68132 22.68697 22.70550 22.73291 22.75033 22.76781 22.76881 22.80486 31.45513 41.39495 41.39928 41.40446 41.49787 41.50259 41.51361 41.51791 41.52130 41.52705 191.56410 191.65642 191.68301 191.74713</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="360">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
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                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a23 a30" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a32" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a26 a34" order="S"/>
                           <bond atomRefs2="a27 a35" order="S"/>
                           <bond atomRefs2="a28 a36" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a30 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 9 N 1 O 9 S 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">490.4431999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H9NO9S4/c19-29(20,21)13-5-12(18-7-28)8-1-2-10-14(30(22,23)24)6-15(31(25,26)27)11-4-3-9(13)16(8)17(10)11/h1-6,19,22,25H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,25,26,24,30,27,31,20,19,18,17,29,23,22,21,16,15,14,7,12,13,6,10,11,5,8,9,4,3,2,1/E:(20,21)(23,24)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1,21.1,23.1,24.1,26.1,27.1,28.1/rA:40SSSS1OOOO1O1O1O1O1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;;s1;s2;s3;s1;s1;s2;s2;s3;s3;;;s15;s15;s15;s16;s16;s1s17;s2s18;s3s19;s17;s18;s19s24;s21s22;s20s25;s14s20;s23s29;s4s14;s24;s25;s26;s27;s28;s30;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 5.490872 0.000000 7.858290 9.571593 0.000000 11.864202 9.517194 7.438441 0.000000 1.854766 6.205819 7.680099 11.983441 0.000000 6.220864 1.856450 9.679599 9.187679 7.300491 0.000000 7.651333 9.682379 1.854246 8.176735 7.859886 9.515221 0.000000 1.614549 5.272524 9.413686 12.868782 2.849932 6.062425 9.170813 0.000000 1.618258 6.751776 7.437298 12.226071 2.814179 7.168568 6.936962 2.798016 0.000000 5.275563 1.614435 10.659891 11.123568 6.052273 2.850647 10.696335 4.597209 6.650502 0.000000 6.745686 1.618441 9.892477 8.851600 7.144236 2.813269 10.246229 6.643224 8.052502 2.798547 0.000000 9.415975 10.648873 1.615763 6.824411 9.207445 10.681030 2.847781 10.949816 9.038075 11.857222 10.798754 0.000000 7.462897 9.910074 1.617627 8.747044 6.988293 10.261074 2.816134 9.064117 7.007816 10.829500 10.287228 2.796628 0.000000 9.099417 7.490286 5.163906 2.832567 9.223857 7.319160 5.887797 10.190551 9.420394 9.032748 7.135202 5.062994 6.388688 0.000000 4.218521 4.217637 5.392222 7.652268 4.599892 4.599794 5.588939 5.274326 4.807150 5.276445 4.804905 6.597694 5.732078 4.923056 0.000000 5.393660 5.392540 4.212465 6.553766 5.596248 5.591336 4.594999 6.600151 5.721191 6.602031 5.720324 5.267948 4.807017 3.738938 1.439687 0.000000 2.895696 4.714195 5.567122 8.998811 3.343264 5.230827 5.597407 4.163217 3.404531 5.378454 5.591672 6.988276 5.574751 6.213162 1.450219 2.498025 0.000000 4.714110 2.894536 6.686931 7.612822 5.224072 3.340547 6.891315 5.374959 5.595198 4.164258 3.403580 7.759471 7.114490 5.134120 1.450015 2.498074 2.520831 0.000000 5.559764 6.687580 2.896901 7.059150 5.606474 6.892016 3.338855 6.980544 5.548683 7.766190 7.103360 4.167048 3.410644 4.257912 2.495321 1.447794 2.871291 3.820072 0.000000 6.682143 5.557805 4.696105 5.186177 6.890706 5.592769 5.214855 7.758024 7.096696 6.980278 5.552840 5.356794 5.577402 2.433910 2.489456 1.440258 3.813409 2.869014 2.511001 0.000000 1.885705 4.079297 6.959750 10.080923 2.746014 4.782356 6.902309 2.839150 2.926297 4.361330 5.211567 8.402139 6.865212 7.367449 2.444477 3.767479 1.419156 2.831888 4.289296 4.933719 0.000000 4.079843 1.884342 7.837129 8.936383 4.771917 2.750098 7.933451 4.358232 5.216982 2.840066 2.923124 9.019820 8.099829 6.534995 2.445232 3.768136 2.833262 1.419245 4.940317 4.287030 2.383880 0.000000 6.954498 7.824688 1.890154 6.288627 6.918975 7.920072 2.752404 8.395219 6.839794 9.015500 8.071227 2.844118 2.929859 3.671315 3.758959 2.432969 4.289138 4.930629 1.419590 2.809660 5.705738 6.176892 0.000000 3.242466 6.156529 4.631033 9.338453 3.404209 6.602538 4.607815 4.783747 3.159475 6.768318 6.995534 6.175204 4.415480 6.505918 2.494949 2.865672 1.442407 3.828544 2.457897 4.305910 2.526173 4.275476 3.780341 0.000000 6.157605 3.239875 6.973208 6.452484 6.597036 3.390795 7.294676 6.765348 7.000649 4.782903 3.160427 7.788726 7.629117 4.253888 2.496297 2.867306 3.830034 1.443587 4.315099 2.460789 4.275300 2.526061 5.100092 4.990905 0.000000 4.621384 6.980355 3.251785 8.497697 4.617937 7.300244 3.396848 6.164128 4.385649 7.804387 7.626108 4.794835 3.183705 5.698287 2.865032 2.493436 2.459506 4.315040 1.440565 3.817661 3.777182 5.114610 2.531623 1.381730 5.177436 0.000000 2.766301 2.766153 7.996332 10.095579 3.645226 3.656430 7.980351 2.970941 4.035626 2.973769 4.031118 9.340301 8.036296 7.547317 2.863790 4.303476 2.489733 2.489041 5.173762 5.169375 1.397275 1.397300 6.541141 3.820619 3.820498 4.949213 0.000000 6.973595 4.619100 6.134312 5.167919 7.291123 4.602587 6.583274 7.794963 7.620882 6.162892 4.390906 6.738953 6.979476 2.872432 2.856753 2.484612 4.306964 2.454504 3.816788 1.438443 5.106550 3.773164 4.248033 5.167042 1.381511 4.977712 4.943482 0.000000 7.876654 6.951650 4.110003 4.188140 7.985286 6.892616 4.817151 9.056089 8.127746 8.402291 6.829826 4.371187 5.246798 1.371097 3.797450 2.483113 4.981097 4.303985 2.886890 1.434974 6.219275 5.721841 2.420205 5.162975 3.770801 4.327206 6.569960 2.503550 0.000000 7.991533 7.977689 2.763196 4.908718 7.995941 7.960864 3.652208 9.334623 8.011580 9.327858 8.000290 2.967781 4.027925 2.410786 4.295522 2.855887 5.172969 5.164257 2.493256 2.473308 6.542671 6.536604 1.393997 4.951028 4.934056 3.824441 7.159259 3.795626 1.418772 0.000000 10.283839 8.317898 6.065494 1.620288 10.404227 8.068498 6.804555 11.335955 10.622134 9.899511 7.810199 5.692838 7.343810 1.212723 6.086466 4.944173 7.405774 6.170036 5.449367 3.602630 8.526688 7.539620 4.752117 7.718352 5.135103 6.889471 8.627371 3.781121 2.570458 3.405204 0.000000 2.782157 6.749633 5.215666 10.411733 2.902644 7.248463 5.057377 4.393018 2.366519 7.137640 7.709360 6.815014 4.742625 7.580200 3.481751 3.957817 2.193323 4.708935 3.445924 5.398028 2.777104 4.912892 4.670936 1.092203 5.964688 2.144037 4.171729 6.231839 6.228532 5.923032 8.791521 0.000000 6.751609 2.780996 8.044755 6.743926 7.240339 2.887841 8.355824 7.135673 7.716551 4.392510 2.370234 8.805303 8.710202 4.899110 3.483688 3.959515 4.711279 2.195708 5.407301 3.449795 4.913885 2.778349 6.163866 5.965362 1.092287 6.242476 4.172979 2.147810 4.649736 5.902983 5.607537 6.890297 0.000000 5.202196 8.053139 2.797741 9.038679 5.068772 8.361703 2.895248 6.799608 4.704090 8.823546 8.708098 4.410847 2.400458 6.317096 3.957491 3.480483 3.447397 5.407486 2.192850 4.698723 4.665452 6.179369 2.788250 2.143398 6.242350 1.092512 5.919907 5.951713 4.966701 4.179741 7.465055 2.462444 7.315421 0.000000 2.847576 2.849169 9.035702 11.085546 3.822953 3.838627 8.970028 2.427498 4.244173 2.431812 4.240581 10.408372 9.004471 8.593692 3.961126 5.400812 3.480391 3.480223 6.243693 6.239832 2.180807 2.181236 7.623138 4.706226 4.706526 5.922718 1.097336 5.918190 7.650270 8.256585 9.649261 4.875331 4.877227 6.842128 0.000000 8.049937 5.209649 6.712941 4.329097 8.352305 5.063132 7.220498 8.819645 8.706221 6.807623 4.719210 7.089431 7.677269 2.524975 3.950569 3.467977 5.400775 3.447476 4.691228 2.184489 6.175169 4.668340 4.873946 6.230616 2.147344 5.947166 5.920393 1.093891 2.718828 4.131234 3.134375 7.303911 2.473587 6.870800 6.844911 0.000000 9.021542 9.018668 2.821400 4.625951 8.978702 8.952365 3.811980 10.394773 8.965556 10.395975 8.971920 2.401853 4.211427 2.667362 5.389884 3.950236 6.236063 6.235244 3.472872 3.470750 7.618397 7.618172 2.165411 5.913442 5.912674 4.696640 8.253623 4.690147 2.191066 1.094520 3.338419 6.833002 6.831521 4.867180 9.350947 4.845299 0.000000 2.365583 7.061658 8.309456 12.938057 1.001836 8.163111 8.449537 3.089624 3.022668 6.755385 8.029473 9.855330 7.481223 10.169238 5.578534 6.536130 4.278783 6.216561 6.437456 7.854975 3.656306 5.708962 7.710234 4.170972 7.595733 5.340218 4.514661 8.288672 8.911619 8.845309 11.353802 3.479546 8.224515 5.641703 4.539833 9.350938 9.797753 0.000000 7.060708 2.365737 10.633783 9.662810 8.150031 1.001815 10.462563 6.744030 8.038668 3.071693 3.036791 11.591737 11.244937 8.005943 5.583888 6.542075 6.220752 4.284696 7.864719 6.442401 5.709792 3.658280 8.855871 7.598805 4.177552 8.300287 4.514170 5.348532 7.697157 8.824590 8.660303 8.226380 3.489274 9.362304 4.537575 5.664735 9.788496 8.984167 0.000000 8.261835 10.621659 2.364168 8.942299 8.430793 10.453445 1.001909 9.799534 7.408462 11.587179 11.219650 3.097969 3.010738 6.777871 6.521492 5.569009 6.416465 7.850150 4.267491 6.207527 7.679229 8.850482 3.662149 5.314932 8.290293 4.149952 8.817664 7.582593 5.757010 4.527143 7.636356 5.611958 9.353204 3.454286 9.776878 8.207460 4.538391 8.935724 11.402172 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1327101 0.0773276 0.0508532</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= 329 332 335 335 335 MxSgAt= 40 MxSgA2= 40.</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 24310 NPrTT= 122939 LenC2= 18213 LenP2D= 54207.</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= 360 RedAO= T EigKep= 1.20D-04 NBF= 360</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360</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= 331 331 331 331 331 MxSgAt= 40 MxSgA2= 40.</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">-2973.20332843208</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2973.06488270244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.138445729642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.04381905883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.978936356391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.18573353196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.141914473124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.46497210221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.279238570254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.50672199532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041749893113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.52991836524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023196369919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.53143061630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001512251056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.53188274656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000452130263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.53192744456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044697993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.53192508235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002362207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.53193010909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005026737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.53194197539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011866309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.53201579971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000073824311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.53204948016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033680460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.53204844024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001039922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.53204958641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001146164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.53204959348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.53204959697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.53204959770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.53204959760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.53204959766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</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">-2974.53204960</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">2.969444028423e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.467727393487e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.901718230596e+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">IVT=      411750 IEndB=      411750 NGot=   939524096 MDV=   939258947</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939258947 LenY=   939128906</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">Fock matrices will be formed incrementally for  20 cycles.</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">8.07778972e-01 7.70738178e-01 -5.74647774e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">16 16 16 16 8 8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040708081 0.058747382 0.078127052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.052200315 -0.049863480 -0.077066964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.066014157 0.051624842 -0.077290314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.045606347 0.039472724 -0.000286862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028331783 0.011724649 0.055834823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031595957 -0.002757413 -0.055100760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033838141 -0.000558445 -0.054182073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.188738835 0.027050030 -0.049389151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.099318086 -0.142218264 -0.088839585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.180933680 -0.062674001 0.045389853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.068593427 0.157109567 0.090612202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.185190399 0.066074220 0.026484611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.063416475 -0.153500060 0.110818926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021835290 -0.032193163 -0.000102698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007250275 0.000162660 -0.000376335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008316706 -0.001207800 0.001497725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014342837 -0.015999812 0.000692457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010144548 0.015457655 -0.000259763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018634369 -0.019327997 -0.000880848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006226592 0.010587229 -0.000811920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023996729 0.060207203 -0.001961353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036334889 -0.053081837 0.002826158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022767384 0.042921383 0.002232471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027367662 -0.010944974 0.000547736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026235597 0.009072917 -0.000263149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029885616 -0.000366661 -0.000511061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022175219 -0.002886581 -0.000259088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030672589 -0.001563527 -0.000267319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004677495 0.016121236 0.001628015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012227581 0.006337060 -0.002027643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024193631 -0.014664001 0.000269952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004108812 0.009434252 0.000593157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005432982 -0.007919536 -0.000951659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005165081 0.006562863 -0.000609791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008487098 0.000788580 0.000032282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000436835 -0.001788944 -0.000135014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003939379 -0.001278500 -0.000163395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017332969 -0.013401672 0.004386844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019901292 0.007923211 -0.004684890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018363446 -0.009182995 -0.005552628</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.188738835</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.050380951</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.77252548905</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.77257215634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046667287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.77255978354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000012372805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.77257319557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013412033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.77257336131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000165741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.77257348962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000128309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.77257351921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.77257352006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.77257352017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.77257352015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.77257352021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</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">-2974.77257352</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.964508334139e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.440328671077e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.768778932550e+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">IVT=      411750 IEndB=      411750 NGot=   939524096 MDV=   939258947</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939258947 LenY=   939128906</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">Fock matrices will be formed incrementally for  20 cycles.</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="360">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360</array>
                     <array dataType="xsd:string" dictRef="x:label" size="360">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V 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="360">-88.350376 -88.348982 -88.347969 -88.122010 -18.830864 -18.828880 -18.827750 -18.813161 -18.812603 -18.811783 -18.810823 -18.810530 -18.809806 -14.089705 -10.040812 -10.031539 -10.009413 -10.008149 -10.007744 -9.996250 -9.994972 -9.990650 -9.989339 -9.986444 -9.985431 -9.984115 -9.979549 -9.964496 -9.961861 -9.960373 -9.957772 -7.940641 -7.939257 -7.938229 -7.723469 -5.960192 -5.959383 -5.958815 -5.957954 -5.957786 -5.957780 -5.956941 -5.956436 -5.955404 -5.747030 -5.737284 -5.736585 -1.032874 -1.031310 -1.030247 -0.946940 -0.944952 -0.943915 -0.943618 -0.929129 -0.927695 -0.926552 -0.883427 -0.855393 -0.821868 -0.809448 -0.788941 -0.760704 -0.746524 -0.741319 -0.735268 -0.694339 -0.688999 -0.678338 -0.652580 -0.643201 -0.614651 -0.602590 -0.577523 -0.552656 -0.540912 -0.533393 -0.523659 -0.507076 -0.506662 -0.504313 -0.500119 -0.486985 -0.480829 -0.460003 -0.455538 -0.454038 -0.446931 -0.443247 -0.439742 -0.437338 -0.430819 -0.428330 -0.424443 -0.423596 -0.410493 -0.400478 -0.396585 -0.395923 -0.392180 -0.389636 -0.385478 -0.370740 -0.365620 -0.357250 -0.341473 -0.323964 -0.313811 -0.311911 -0.310645 -0.303072 -0.300629 -0.300183 -0.295943 -0.293183 -0.288889 -0.287519 -0.284982 -0.284199 -0.282175 -0.280315 -0.274066 -0.272259 -0.271213 -0.270710 -0.259499 -0.236650 -0.167022 -0.149700 -0.145277 -0.143433 -0.124962 -0.108396 -0.103647 -0.087913 -0.084121 -0.074410 -0.071742 -0.058356 -0.041000 -0.034191 -0.031113 -0.020400 -0.015820 -0.010544 -0.007874 0.006407 0.017341 0.026774 0.028679 0.029997 0.046097 0.069886 0.084560 0.092232 0.115479 0.117857 0.120175 0.127618 0.135888 0.146209 0.152688 0.161943 0.169636 0.173956 0.179547 0.182067 0.187747 0.197539 0.207580 0.214442 0.220015 0.226216 0.239196 0.242613 0.255389 0.257084 0.266800 0.268216 0.270304 0.272942 0.279820 0.291047 0.293631 0.302633 0.303299 0.306723 0.310412 0.311544 0.315843 0.317529 0.329210 0.332380 0.341213 0.344102 0.353302 0.357003 0.362151 0.367398 0.370274 0.371328 0.378070 0.387651 0.391055 0.400854 0.408859 0.411327 0.415567 0.428872 0.437363 0.449510 0.459443 0.476535 0.477403 0.482176 0.484304 0.493395 0.500719 0.503685 0.518660 0.523721 0.529387 0.532314 0.534635 0.541596 0.552109 0.555133 0.558068 0.560963 0.573480 0.575576 0.582852 0.591275 0.596537 0.599253 0.600157 0.606638 0.613758 0.625225 0.627053 0.633727 0.640830 0.647935 0.655064 0.666976 0.673757 0.685613 0.705088 0.711086 0.714343 0.722320 0.726506 0.737152 0.740840 0.748552 0.755463 0.756112 0.763524 0.769183 0.771722 0.775636 0.777010 0.791436 0.797388 0.799628 0.809674 0.812061 0.817359 0.836333 0.850519 0.853581 0.857312 0.867719 0.872635 0.901072 0.911172 0.923137 0.944667 0.957769 0.961315 0.977943 0.992670 1.013625 1.038684 1.051075 1.053385 1.065439 1.083347 1.095598 1.108373 1.119482 1.146952 1.156003 1.161008 1.179510 1.212550 1.223537 1.238747 1.249337 1.272217 1.284030 1.296950 1.302118 1.330787 1.339953 1.400820 1.409949 1.432981 1.447705 1.463925 1.579178 1.583533 1.593219 4.979718 4.988102 4.999175 5.027972 5.030502 5.038953 5.065524 5.066145 5.068841 5.081161 5.107298 5.147522 7.279248 7.348471 7.378983 7.455399 22.190292 22.359513 22.425192 22.465697 22.481130 22.541484 22.556593 22.567563 22.606799 22.661771 22.665577 22.678432 22.714279 22.726273 22.739286 22.743345 22.781520 31.440434 41.328078 41.330309 41.331919 41.384046 41.387890 41.395552 41.423292 41.429311 41.440150 191.506902 191.589015 191.625341 191.711075</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="360">121.098317 121.098320 121.098322 121.095879 29.119136 29.119176 29.119141 29.117846 29.118295 29.117775 29.118306 29.117779 29.118286 22.041895 15.953895 15.955156 15.951608 15.951445 15.951478 15.952927 15.952880 15.952644 15.952062 15.951806 15.952195 15.952036 15.952284 15.953087 15.952996 15.952806 15.952836 18.408420 18.408400 18.408428 18.391966 17.470869 17.476597 17.470817 17.476631 17.477830 17.470863 17.476629 17.477803 17.477846 17.449758 17.467408 17.468245 2.582402 2.581567 2.583393 2.774737 2.776858 2.777187 2.115268 2.868661 2.867912 2.868691 1.528643 1.614790 1.591074 1.671812 1.847046 2.030634 1.831415 1.744975 2.054253 2.328809 2.438106 2.341014 1.967077 1.627999 1.847039 2.064755 1.858737 1.648102 1.355192 1.696403 1.753499 1.730183 2.236349 2.174914 2.169435 1.864640 1.749705 1.781672 1.650291 1.562753 1.182604 2.466376 2.421502 2.351974 1.679503 1.834283 1.221003 2.093953 1.478745 1.498459 2.227441 2.167600 2.192544 1.220464 1.596229 1.702222 1.098502 1.541548 1.206217 1.320900 2.190563 2.187360 2.200952 2.289030 2.284489 2.268451 2.189702 2.191205 2.155055 1.576270 2.036881 1.739749 2.235697 2.199267 2.460714 2.454426 2.132156 1.887721 1.927402 1.615892 1.898284 3.415441 3.180619 3.329182 1.707504 2.240025 2.026588 2.089562 2.893510 2.598246 2.212537 2.308935 2.833832 2.724513 2.672729 2.513168 2.896957 2.988391 2.915459 2.646950 1.990906 1.507623 1.541020 1.550616 2.103922 1.316251 1.502598 1.285764 1.802614 1.939031 1.671792 1.443977 1.788687 2.302669 1.795248 1.418455 1.427350 1.387467 1.614156 1.249506 2.238441 1.235932 1.279163 1.504811 1.308789 1.218836 1.639063 1.426459 1.563901 1.640965 2.001360 2.365834 1.710912 1.998719 1.931601 1.887515 1.722350 1.890534 1.894604 1.634620 1.846630 2.133154 1.710900 1.740929 1.742560 1.805805 2.032452 1.919043 2.084343 2.297869 1.705323 2.083216 1.893719 2.027113 2.769137 2.150305 1.774015 2.176083 2.117135 2.418807 2.397318 2.142068 2.383690 1.920516 2.086067 2.039715 2.234215 2.710468 2.224667 2.879981 2.485560 2.624051 2.469719 2.375527 2.572386 2.617082 2.446378 2.140377 2.758766 3.120145 2.647128 2.418986 2.425657 2.605040 2.547070 2.523089 3.092195 2.611410 2.546688 2.549738 2.515353 2.801541 3.094440 2.165749 2.325314 2.455045 2.253939 2.487898 2.528534 2.517049 2.536012 2.693690 2.559860 2.571752 2.666231 2.451709 2.608123 2.581534 2.540060 2.621295 2.519520 2.338094 2.558223 2.657375 2.641961 2.501194 3.033473 3.317420 2.825744 3.228160 2.993576 2.716416 2.647421 2.638471 2.889748 2.730436 2.689918 2.730033 2.762221 2.568183 2.778336 2.846103 2.923926 3.048357 2.965285 2.920550 3.021155 3.208760 2.991623 3.000426 3.128837 3.314113 3.203365 3.046886 3.021379 3.113238 3.253872 3.076274 3.372644 3.834202 3.549130 3.434156 4.356532 3.632265 3.827604 4.022753 3.734671 3.373529 4.431736 4.538751 4.777438 3.023469 3.104636 4.737555 4.797657 4.895797 13.811008 13.807012 13.802132 13.873377 13.874769 13.863018 13.884478 13.845040 13.845463 13.877442 13.867751 13.931856 29.698075 29.741822 29.763180 29.793264 57.411304 57.400851 57.409630 57.404643 57.403572 57.410590 57.408810 57.414089 57.414296 57.398478 57.406583 57.410941 57.400450 57.400906 57.390357 57.390927 57.380555 80.068735 105.860900 105.860952 105.860605 105.855360 105.854952 105.854716 105.852699 105.851103 105.849459 495.300906 495.408578 495.401860 495.361952</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.964508334139D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT20710.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-21T16:29:05.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">S S S S O O O O O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">1.146745 1.148504 1.139622 0.263866 -0.618533 -0.619190 -0.618039 -0.523724 -0.511476 -0.525317 -0.514343 -0.531791 -0.506073 0.215942 0.077944 0.112085 0.679553 0.676350 0.695918 0.210939 -0.488014 -0.487293 -0.462909 -0.467542 -0.410128 -0.454411 -0.331588 -0.461295 0.286470 -0.518378 -0.657463 0.305824 0.308991 0.301485 0.321237 0.275263 0.308489 0.410671 0.410662 0.410948</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="122">-18.82888 -18.82775 -18.81316 -18.81260 -18.81178 -18.81082 -18.81053 -18.80981 -14.08971 -10.04081 -10.03154 -10.00941 -10.00815 -10.00774 -9.99625 -9.99497 -9.99065 -9.98934 -9.98644 -9.98543 -9.98412 -9.97955 -9.96450 -9.96186 -9.96037 -9.95777 -7.94064 -7.93926 -7.93823 -7.72347 -5.96019 -5.95938 -5.95881 -5.95795 -5.95779 -5.95778 -5.95694 -5.95644 -5.95540 -5.74703 -5.73728 -5.73659 -1.03287 -1.03131 -1.03025 -0.94694 -0.94495 -0.94392 -0.94362 -0.92913 -0.92770 -0.92655 -0.88343 -0.85539 -0.82187 -0.80945 -0.78894 -0.76070 -0.74652 -0.74132 -0.73527 -0.69434 -0.68900 -0.67834 -0.65258 -0.64320 -0.61465 -0.60259 -0.57752 -0.55266 -0.54091 -0.53339 -0.52366 -0.50708 -0.50666 -0.50431 -0.50012 -0.48698 -0.48083 -0.46000 -0.45554 -0.45404 -0.44693 -0.44325 -0.43974 -0.43734 -0.43082 -0.42833 -0.42444 -0.42360 -0.41049 -0.40048 -0.39658 -0.39592 -0.39218 -0.38964 -0.38548 -0.37074 -0.36562 -0.35725 -0.34147 -0.32396 -0.31381 -0.31191 -0.31064 -0.30307 -0.30063 -0.30018 -0.29594 -0.29318 -0.28889 -0.28752 -0.28498 -0.28420 -0.28217 -0.28031 -0.27407 -0.27226 -0.27121 -0.27071 -0.25950 -0.23665</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="233">-0.16702 -0.14970 -0.14528 -0.14343 -0.12496 -0.10840 -0.10365 -0.08791 -0.08412 -0.07441 -0.07174 -0.05836 -0.04100 -0.03419 -0.03111 -0.02040 -0.01582 -0.01054 -0.00787 0.00641 0.01734 0.02677 0.02868 0.03000 0.04610 0.06989 0.08456 0.09223 0.11548 0.11786 0.12017 0.12762 0.13589 0.14621 0.15269 0.16194 0.16964 0.17396 0.17955 0.18207 0.18775 0.19754 0.20758 0.21444 0.22002 0.22622 0.23920 0.24261 0.25539 0.25708 0.26680 0.26822 0.27030 0.27294 0.27982 0.29105 0.29363 0.30263 0.30330 0.30672 0.31041 0.31154 0.31584 0.31753 0.32921 0.33238 0.34121 0.34410 0.35330 0.35700 0.36215 0.36740 0.37027 0.37133 0.37807 0.38765 0.39105 0.40085 0.40886 0.41133 0.41557 0.42887 0.43736 0.44951 0.45944 0.47654 0.47740 0.48218 0.48430 0.49339 0.50072 0.50369 0.51866 0.52372 0.52939 0.53231 0.53464 0.54160 0.55211 0.55513 0.55807 0.56096 0.57348 0.57558 0.58285 0.59127 0.59654 0.59925 0.60016 0.60664 0.61376 0.62523 0.62705 0.63373 0.64083 0.64794 0.65506 0.66698 0.67376 0.68561 0.70509 0.71109 0.71434 0.72232 0.72651 0.73715 0.74084 0.74855 0.75546 0.75611 0.76352 0.76918 0.77172 0.77564 0.77701 0.79144 0.79739 0.79963 0.80967 0.81206 0.81736 0.83633 0.85052 0.85358 0.85731 0.86772 0.87263 0.90107 0.91117 0.92314 0.94467 0.95777 0.96132 0.97794 0.99267 1.01362 1.03868 1.05108 1.05338 1.06544 1.08335 1.09560 1.10837 1.11948 1.14695 1.15600 1.16101 1.17951 1.21255 1.22354 1.23875 1.24934 1.27222 1.28403 1.29695 1.30212 1.33079 1.33995 1.40082 1.40995 1.43298 1.44771 1.46392 1.57918 1.58353 1.59322 4.97972 4.98810 4.99918 5.02797 5.03050 5.03895 5.06552 5.06614 5.06884 5.08116 5.10730 5.14752 7.27925 7.34847 7.37898 7.45540 22.19029 22.35951 22.42519 22.46570 22.48113 22.54148 22.55659 22.56756 22.60680 22.66177 22.66558 22.67843 22.71428 22.72627 22.73929 22.74334 22.78152 31.44043 41.32808 41.33031 41.33192 41.38405 41.38789 41.39555 41.42329 41.42931 41.44015 191.50690 191.58902 191.62534 191.71108</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="360">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                        id="a24"
                        x3="-0.36407423"
                        y3="-2.44420865"
                        z3="0.03812329"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.82350222"
                        y3="2.52481132"
                        z3="-0.04492251"/>
                  <atom elementType="C"
                        id="a26"
                        x3="1.01167041"
                        y3="-2.31573829"
                        z3="0.03912176"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.47450201"
                        y3="-0.22587055"
                        z3="0.0014994"/>
                  <atom elementType="C"
                        id="a28"
                        x3="0.55316232"
                        y3="2.63989762"
                        z3="-0.05604957"/>
                  <atom elementType="C"
                        id="a29"
                        x3="2.83412267"
                        y3="1.60792838"
                        z3="-0.05152243"/>
                  <atom elementType="C"
                        id="a30"
                        x3="3.6527403"
                        y3="0.44920849"
                        z3="-0.03941873"/>
                  <atom elementType="C"
                        id="a31"
                        x3="4.14572097"
                        y3="3.81778556"
                        z3="-0.11062411"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.81443313"
                        y3="-3.43922829"
                        z3="0.04257833"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.44738886"
                        y3="3.42139105"
                        z3="-0.04380672"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.63727729"
                        y3="-3.21093744"
                        z3="0.06771304"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.56714455"
                        y3="-0.32724322"
                        z3="0.00314716"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.01714678"
                        y3="3.63030596"
                        z3="-0.07624643"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.74389789"
                        y3="0.53390524"
                        z3="-0.05270935"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.54450177"
                        y3="-4.25330006"
                        z3="2.04039042"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.29755357"
                        y3="3.71801822"
                        z3="-2.03468672"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.44645006"
                        y3="-3.5987454"
                        z3="-1.90465805"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a38" order="S"/>
                  <bond atomRefs2="a6 a39" order="S"/>
                  <bond atomRefs2="a7 a40" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
                  <bond atomRefs2="a27 a35" order="S"/>
                  <bond atomRefs2="a28 a36" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">490.4431999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H9NO9S4/c19-29(20,21)13-5-12(18-7-28)8-1-2-10-14(30(22,23)24)6-15(31(25,26)27)11-4-3-9(13)16(8)17(10)11/h1-6,19,22,25H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,25,26,24,30,27,31,20,19,18,17,29,23,22,21,16,15,14,7,12,13,6,10,11,5,8,9,4,3,2,1/E:(20,21)(23,24)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1,21.1,23.1,24.1,26.1,27.1,28.1/rA:40SSSS1OOOO1O1O1O1O1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;;s1;s2;s3;s1;s1;s2;s2;s3;s3;;;s15;s15;s15;s16;s16;s1s17;s2s18;s3s19;s17;s18;s19s24;s21s22;s20s25;s14s20;s23s29;s4s14;s24;s25;s26;s27;s28;s30;s5;s6;s7;/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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000194056</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Oct-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">114</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H9NO9S4)]</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="-3.56018"
                        y3="-2.99058"
                        z3="0.04007"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-4.0630"
                        y3="2.47672"
                        z3="-0.03447"/>
                  <atom elementType="S"
                        id="a3"
                        x3="4.26266"
                        y3="-2.24507"
                        z3="0.02487"/>
                  <atom elementType="S"
                        id="a4"
                        x3="5.07111"
                        y3="5.14726"
                        z3="-0.14913"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.12312"
                        y3="-3.37654"
                        z3="1.80081"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.69826"
                        y3="2.9530"
                        z3="-1.79132"/>
                  <atom elementType="O"
                        id="a7"
                        x3="3.88649"
                        y3="-2.7919"
                        z3="-1.70652"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-5.14008"
                        y3="-2.68433"
                        z3="-0.08993"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-2.87612"
                        y3="-4.11278"
                        z3="-0.9041"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-5.56231"
                        y3="1.8901"
                        z3="0.08531"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-3.59528"
                        y3="3.69742"
                        z3="0.91972"/>
                  <atom elementType="O"
                        id="a12"
                        x3="5.7579"
                        y3="-1.63781"
                        z3="0.10338"/>
                  <atom elementType="O"
                        id="a13"
                        x3="3.82299"
                        y3="-3.42879"
                        z3="1.03591"/>
                  <atom elementType="N"
                        id="a14"
                        x3="3.41791"
                        y3="2.84814"
                        z3="-0.08276"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.6228"
                        y3="0.03694"
                        z3="-0.00351"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.8108"
                        y3="0.16915"
                        z3="-0.0076"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.22088"
                        y3="-1.28404"
                        z3="0.01745"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.45276"
                        y3="1.22581"
                        z3="-0.02107"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.63812"
                        y3="-1.01883"
                        z3="0.01076"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.40484"
                        y3="1.48082"
                        z3="-0.03916"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.63871"
                        y3="-1.3455"
                        z3="0.01732"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.85815"
                        y3="1.02802"
                        z3="-0.01602"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.04114"
                        y3="-0.8029"
                        z3="-0.00211"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.36407"
                        y3="-2.44421"
                        z3="0.03812"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.8235"
                        y3="2.52481"
                        z3="-0.04492"/>
                  <atom elementType="C"
                        id="a26"
                        x3="1.01167"
                        y3="-2.31574"
                        z3="0.03912"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.4745"
                        y3="-0.22587"
                        z3="0.0015"/>
                  <atom elementType="C"
                        id="a28"
                        x3="0.55316"
                        y3="2.6399"
                        z3="-0.05605"/>
                  <atom elementType="C"
                        id="a29"
                        x3="2.83412"
                        y3="1.60793"
                        z3="-0.05152"/>
                  <atom elementType="C"
                        id="a30"
                        x3="3.65274"
                        y3="0.44921"
                        z3="-0.03942"/>
                  <atom elementType="C"
                        id="a31"
                        x3="4.14572"
                        y3="3.81779"
                        z3="-0.11062"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.81443"
                        y3="-3.43923"
                        z3="0.04258"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.44739"
                        y3="3.42139"
                        z3="-0.04381"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.63728"
                        y3="-3.21094"
                        z3="0.06771"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.56715"
                        y3="-0.32724"
                        z3="0.00315"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.01715"
                        y3="3.63031"
                        z3="-0.07625"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.7439"
                        y3="0.53391"
                        z3="-0.05271"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.5445"
                        y3="-4.2533"
                        z3="2.04039"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.29755"
                        y3="3.71802"
                        z3="-2.03469"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.44645"
                        y3="-3.59875"
                        z3="-1.90466"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a38" order="S"/>
                  <bond atomRefs2="a6 a39" order="S"/>
                  <bond atomRefs2="a7 a40" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
                  <bond atomRefs2="a27 a35" order="S"/>
                  <bond atomRefs2="a28 a36" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a37" order="S"/>
               </bondArray>
               <formula concise="C 17 H 9 N 1 O 9 S 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">490.4431999999998</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/C17H9NO9S4/c19-29(20,21)13-5-12(18-7-28)8-1-2-10-14(30(22,23)24)6-15(31(25,26)27)11-4-3-9(13)16(8)17(10)11/h1-6,19,22,25H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,25,26,24,30,27,31,20,19,18,17,29,23,22,21,16,15,14,7,12,13,6,10,11,5,8,9,4,3,2,1/E:(20,21)(23,24)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1,21.1,23.1,24.1,26.1,27.1,28.1/rA:40SSSS1OOOO1O1O1O1O1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;;s1;s2;s3;s1;s1;s2;s2;s3;s3;;;s15;s15;s15;s16;s16;s1s17;s2s18;s3s19;s17;s18;s19s24;s21s22;s20s25;s14s20;s23s29;s4s14;s24;s25;s26;s27;s28;s30;s5;s6;s7;/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-17417.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=000194056-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">000194056</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">32 32 32 32 16 16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">31.9720718 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">0 0 0 0 0 0 0 0 0 0 0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">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">0.000149 0.000049 0.052326 0.017610</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.261935e-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">3695.2268627688</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">360</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">828</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">360</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">127</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">127</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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="-3.560176"
                                 y3="-2.990576"
                                 z3="0.040074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-4.063004"
                                 y3="2.476716"
                                 z3="-0.03447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="4.262657"
                                 y3="-2.245068"
                                 z3="0.024867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="5.071109"
                                 y3="5.147262"
                                 z3="-0.149133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.123123"
                                 y3="-3.376537"
                                 z3="1.800806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.698262"
                                 y3="2.952998"
                                 z3="-1.791321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.886489"
                                 y3="-2.791895"
                                 z3="-1.706522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.140075"
                                 y3="-2.684325"
                                 z3="-0.089925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.876115"
                                 y3="-4.112784"
                                 z3="-0.904102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-5.562314"
                                 y3="1.890097"
                                 z3="0.085309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-3.595282"
                                 y3="3.697419"
                                 z3="0.919715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="5.757902"
                                 y3="-1.637806"
                                 z3="0.103381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.822988"
                                 y3="-3.428789"
                                 z3="1.035912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="3.417911"
                                 y3="2.848139"
                                 z3="-0.082758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.622801"
                                 y3="0.03694"
                                 z3="-0.003514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.810796"
                                 y3="0.169154"
                                 z3="-0.007604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.220884"
                                 y3="-1.284041"
                                 z3="0.017449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.452758"
                                 y3="1.225807"
                                 z3="-0.021073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.638124"
                                 y3="-1.018827"
                                 z3="0.010755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.404843"
                                 y3="1.480816"
                                 z3="-0.03916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.638709"
                                 y3="-1.345504"
                                 z3="0.017315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.858145"
                                 y3="1.028021"
                                 z3="-0.016017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.041137"
                                 y3="-0.802901"
                                 z3="-0.002112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.364074"
                                 y3="-2.444209"
                                 z3="0.038123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.823502"
                                 y3="2.524811"
                                 z3="-0.044923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.01167"
                                 y3="-2.315738"
                                 z3="0.039122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.474502"
                                 y3="-0.225871"
                                 z3="0.001499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.553162"
                                 y3="2.639898"
                                 z3="-0.05605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.834123"
                                 y3="1.607928"
                                 z3="-0.051522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.65274"
                                 y3="0.449208"
                                 z3="-0.039419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.145721"
                                 y3="3.817786"
                                 z3="-0.110624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.814433"
                                 y3="-3.439228"
                                 z3="0.042578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.447389"
                                 y3="3.421391"
                                 z3="-0.043807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.637277"
                                 y3="-3.210937"
                                 z3="0.067713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.567145"
                                 y3="-0.327243"
                                 z3="0.003147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.017147"
                                 y3="3.630306"
                                 z3="-0.076246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.743898"
                                 y3="0.533905"
                                 z3="-0.052709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.544502"
                                 y3="-4.2533"
                                 z3="2.04039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.297554"
                                 y3="3.718018"
                                 z3="-2.034687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.44645"
                                 y3="-3.598745"
                                 z3="-1.904658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a38" order="S"/>
                           <bond atomRefs2="a6 a39" order="S"/>
                           <bond atomRefs2="a7 a40" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a23 a30" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a32" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a26 a34" order="S"/>
                           <bond atomRefs2="a27 a35" order="S"/>
                           <bond atomRefs2="a28 a36" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a30 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 9 N 1 O 9 S 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">490.4431999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H9NO9S4/c19-29(20,21)13-5-12(18-7-28)8-1-2-10-14(30(22,23)24)6-15(31(25,26)27)11-4-3-9(13)16(8)17(10)11/h1-6,19,22,25H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,25,26,24,30,27,31,20,19,18,17,29,23,22,21,16,15,14,7,12,13,6,10,11,5,8,9,4,3,2,1/E:(20,21)(23,24)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1,21.1,23.1,24.1,26.1,27.1,28.1/rA:40SSSS1OOOO1O1O1O1O1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;;s1;s2;s3;s1;s1;s2;s2;s3;s3;;;s15;s15;s15;s16;s16;s1s17;s2s18;s3s19;s17;s18;s19s24;s21s22;s20s25;s14s20;s23s29;s4s14;s24;s25;s26;s27;s28;s30;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 5.490872 0.000000 7.858290 9.571593 0.000000 11.864202 9.517194 7.438442 0.000000 1.854766 6.205819 7.680099 11.983441 0.000000 6.220864 1.856450 9.679600 9.187679 7.300491 0.000000 7.651333 9.682379 1.854246 8.176735 7.859887 9.515221 0.000000 1.614550 5.272523 9.413686 12.868782 2.849933 6.062424 9.170813 0.000000 1.618258 6.751776 7.437299 12.226070 2.814178 7.168567 6.936962 2.798016 0.000000 5.275564 1.614435 10.659892 11.123568 6.052274 2.850647 10.696335 4.597209 6.650502 0.000000 6.745686 1.618440 9.892477 8.851600 7.144236 2.813269 10.246229 6.643223 8.052502 2.798546 0.000000 9.415974 10.648873 1.615763 6.824412 9.207445 10.681031 2.847781 10.949816 9.038074 11.857222 10.798754 0.000000 7.462897 9.910075 1.617627 8.747045 6.988294 10.261075 2.816134 9.064118 7.007816 10.829501 10.287229 2.796628 0.000000 9.099416 7.490285 5.163907 2.832567 9.223857 7.319160 5.887797 10.190551 9.420394 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5.100092 4.990905 0.000000 4.621383 6.980354 3.251786 8.497697 4.617937 7.300244 3.396849 6.164128 4.385649 7.804386 7.626107 4.794835 3.183706 5.698287 2.865032 2.493436 2.459505 4.315040 1.440565 3.817661 3.777181 5.114610 2.531622 1.381730 5.177435 0.000000 2.766301 2.766153 7.996332 10.095579 3.645226 3.656430 7.980351 2.970941 4.035625 2.973769 4.031118 9.340301 8.036296 7.547317 2.863790 4.303476 2.489733 2.489041 5.173762 5.169375 1.397275 1.397300 6.541141 3.820619 3.820498 4.949212 0.000000 6.973595 4.619100 6.134313 5.167919 7.291123 4.602587 6.583274 7.794963 7.620882 6.162891 4.390906 6.738953 6.979477 2.872432 2.856753 2.484612 4.306964 2.454504 3.816788 1.438443 5.106550 3.773164 4.248034 5.167043 1.381511 4.977712 4.943483 0.000000 7.876655 6.951650 4.110003 4.188140 7.985286 6.892617 4.817151 9.056089 8.127746 8.402291 6.829826 4.371186 5.246798 1.371097 3.797451 2.483113 4.981097 4.303986 2.886890 1.434974 6.219276 5.721841 2.420205 5.162975 3.770801 4.327205 6.569960 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2.147345 5.947166 5.920393 1.093891 2.718828 4.131234 3.134375 7.303911 2.473588 6.870800 6.844912 0.000000 9.021542 9.018668 2.821401 4.625952 8.978702 8.952366 3.811980 10.394773 8.965556 10.395976 8.971920 2.401853 4.211427 2.667363 5.389884 3.950237 6.236062 6.235245 3.472872 3.470751 7.618397 7.618173 2.165411 5.913442 5.912674 4.696640 8.253623 4.690148 2.191065 1.094521 3.338419 6.833001 6.831522 4.867180 9.350947 4.845299 0.000000 2.365583 7.061657 8.309456 12.938057 1.001835 8.163111 8.449537 3.089624 3.022668 6.755386 8.029472 9.855330 7.481223 10.169237 5.578534 6.536130 4.278784 6.216561 6.437456 7.854975 3.656306 5.708962 7.710234 4.170972 7.595733 5.340218 4.514661 8.288672 8.911619 8.845308 11.353802 3.479546 8.224515 5.641703 4.539833 9.350938 9.797753 0.000000 7.060708 2.365737 10.633784 9.662810 8.150031 1.001815 10.462563 6.744030 8.038667 3.071693 3.036791 11.591738 11.244938 8.005943 5.583888 6.542075 6.220752 4.284696 7.864719 6.442401 5.709793 3.658280 8.855871 7.598806 4.177552 8.300286 4.514170 5.348532 7.697158 8.824590 8.660304 8.226380 3.489274 9.362303 4.537575 5.664736 9.788497 8.984167 0.000000 8.261835 10.621659 2.364168 8.942299 8.430793 10.453445 1.001909 9.799535 7.408462 11.587179 11.219650 3.097968 3.010738 6.777870 6.521492 5.569009 6.416465 7.850150 4.267491 6.207527 7.679229 8.850482 3.662148 5.314931 8.290292 4.149952 8.817664 7.582593 5.757009 4.527142 7.636356 5.611957 9.353203 3.454287 9.776878 8.207459 4.538390 8.935724 11.402172 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H9NO9S4</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="3.937644"
                                 y3="-2.519293"
                                 z3="0.051235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="3.68205"
                                 y3="2.964886"
                                 z3="-0.038933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-3.912705"
                                 y3="-2.860498"
                                 z3="-0.04001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="-5.733377"
                                 y3="4.351395"
                                 z3="-0.104598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.584029"
                                 y3="-3.013364"
                                 z3="-1.701194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.229216"
                                 y3="3.437597"
                                 z3="1.698275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.490572"
                                 y3="-3.299147"
                                 z3="1.711453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.458255"
                                 y3="-1.994236"
                                 z3="0.188455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.40062"
                                 y3="-3.69699"
                                 z3="1.022519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="5.249439"
                                 y3="2.587556"
                                 z3="-0.124447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.064972"
                                 y3="4.080831"
                                 z3="-1.035543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-5.475969"
                                 y3="-2.467987"
                                 z3="-0.153281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-3.299358"
                                 y3="-4.001351"
                                 z3="-1.009017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="-3.778678"
                                 y3="2.3015"
                                 z3="-0.081843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.611219"
                                 y3="0.073798"
                                 z3="-0.030614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.826834"
                                 y3="0.006945"
                                 z3="-0.045896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.385664"
                                 y3="-1.152035"
                                 z3="-0.00412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.269298"
                                 y3="1.365835"
                                 z3="-0.041203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.48242"
                                 y3="-1.283876"
                                 z3="-0.036106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.596156"
                                 y3="1.22442"
                                 z3="-0.06147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.798296"
                                 y3="-1.017192"
                                 z3="0.013015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.688452"
                                 y3="1.36385"
                                 z3="-0.025148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.901834"
                                 y3="-1.263375"
                                 z3="-0.044894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.697086"
                                 y3="-2.419458"
                                 z3="0.002177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.466962"
                                 y3="2.565693"
                                 z3="-0.06446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.683079"
                                 y3="-2.482181"
                                 z3="-0.017459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.47171"
                                 y3="0.207058"
                                 z3="0.0029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-0.912453"
                                 y3="2.489949"
                                 z3="-0.07157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.029354"
                                 y3="1.153355"
                                 z3="-0.06828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.680433"
                                 y3="-0.107112"
                                 z3="-0.053055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.633348"
                                 y3="3.161812"
                                 z3="-0.091892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.280122"
                                 y3="-3.342495"
                                 z3="0.033461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.961461"
                                 y3="3.539379"
                                 z3="-0.086818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.179031"
                                 y3="-3.455608"
                                 z3="-0.024853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.56781"
                                 y3="0.257458"
                                 z3="0.016034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.508582"
                                 y3="3.407002"
                                 z3="-0.087124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.77294"
                                 y3="-0.173473"
                                 z3="-0.054019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.125575"
                                 y3="-3.830224"
                                 z3="-1.908898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.713838"
                                 y3="4.284816"
                                 z3="1.924097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.937031"
                                 y3="-4.169397"
                                 z3="1.928613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a38" order="S"/>
                           <bond atomRefs2="a6 a39" order="S"/>
                           <bond atomRefs2="a7 a40" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a23 a30" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a32" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a26 a34" order="S"/>
                           <bond atomRefs2="a27 a35" order="S"/>
                           <bond atomRefs2="a28 a36" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a30 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 9 N 1 O 9 S 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">490.4431999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H9NO9S4/c19-29(20,21)13-5-12(18-7-28)8-1-2-10-14(30(22,23)24)6-15(31(25,26)27)11-4-3-9(13)16(8)17(10)11/h1-6,19,22,25H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,25,26,24,30,27,31,20,19,18,17,29,23,22,21,16,15,14,7,12,13,6,10,11,5,8,9,4,3,2,1/E:(20,21)(23,24)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,20.1,21.1,23.1,24.1,26.1,27.1,28.1/rA:40SSSS1OOOO1O1O1O1O1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;;s1;s2;s3;s1;s1;s2;s2;s3;s3;;;s15;s15;s15;s16;s16;s1s17;s2s18;s3s19;s17;s18;s19s24;s21s22;s20s25;s14s20;s23s29;s4s14;s24;s25;s26;s27;s28;s30;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1327101 0.0773276 0.0508532</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= 24310 NPrTT= 122939 LenC2= 18213 LenP2D= 54207.</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= 360 RedAO= T EigKep= 1.20D-04 NBF= 360</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360</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= 325 328 329 331 331 MxSgAt= 40 MxSgA2= 40.</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">-2973.27448357788</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2973.63123231213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.356748734243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2972.26315751078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.368074801345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2972.75514412501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.491986614229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.67849606834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.923351943333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.61997369173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.058522376614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.60650685865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.013466833077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.76964769721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.163140838557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.77135892076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001711223556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.77211760251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000758681743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.77234082290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000223220399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.77235341436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012591454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.77235776299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004348630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.77236094053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003177541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.77236304840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002107872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.77236188584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001162564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.77235979282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002093017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.77252891189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000169119067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.77255093401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022022118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.77251178821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000039145792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.77255308786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041299643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.77255520544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002117578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.77255521298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.77255521364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.77255521368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.77255521376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.77255521384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2974.77255521385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2974.77255521</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">28</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.964508470086e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.440328702390e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.768779135831e+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">IVT=      412330 IEndB=      412330 NGot=   939524096 MDV=   939258367</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939258367 LenY=   939128326</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">Fock matrices will be formed incrementally for  20 cycles.</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=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 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=1111111111111111111111111111111111111111</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= 939523332 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 630000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 0 Test12= 2.96D-14 1.00D-09 XBig12= 3.51D+03 4.92D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 120 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 2.96D-14 1.00D-09 XBig12= 1.22D+03 4.07D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 2.96D-14 1.00D-09 XBig12= 5.19D+00 2.02D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 3 Test12= 2.96D-14 1.00D-09 XBig12= 1.60D-02 1.65D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">119 vectors produced by pass 4 Test12= 2.96D-14 1.00D-09 XBig12= 1.14D-05 3.55D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 5 Test12= 2.96D-14 1.00D-09 XBig12= 2.64D-09 7.95D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 6 Test12= 2.96D-14 1.00D-09 XBig12= 1.17D-12 1.36D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 7 Test12= 2.96D-14 1.00D-09 XBig12= 5.43D-15 6.42D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 652 with 123 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 405.22 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">604.090 -73.116 446.608 2.885 -1.751 164.974</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1527.915 -262.9611031 .007 16.573 -23.606 417.080</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">PT8919.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-21T17:06:32.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="127">-88.35038 -88.34898 -88.34796 -88.12200 -18.83087 -18.82888 -18.82774 -18.81317 -18.81259 -18.81179 -18.81081 -18.81052 -18.80981 -14.08971 -10.04081 -10.03154 -10.00942 -10.00816 -10.00773 -9.99625 -9.99497 -9.99065 -9.98934 -9.98644 -9.98543 -9.98412 -9.97956 -9.96449 -9.96186 -9.96038 -9.95778 -7.94064 -7.93926 -7.93822 -7.72347 -5.96019 -5.95938 -5.95882 -5.95795 -5.95779 -5.95777 -5.95693 -5.95644 -5.95540 -5.74703 -5.73728 -5.73658 -1.03287 -1.03131 -1.03025 -0.94694 -0.94495 -0.94391 -0.94362 -0.92913 -0.92769 -0.92655 -0.88343 -0.85539 -0.82187 -0.80945 -0.78894 -0.76070 -0.74652 -0.74132 -0.73527 -0.69434 -0.68900 -0.67834 -0.65258 -0.64320 -0.61465 -0.60259 -0.57752 -0.55266 -0.54091 -0.53339 -0.52366 -0.50708 -0.50666 -0.50431 -0.50012 -0.48698 -0.48083 -0.46000 -0.45554 -0.45404 -0.44693 -0.44325 -0.43974 -0.43734 -0.43082 -0.42833 -0.42444 -0.42360 -0.41049 -0.40048 -0.39658 -0.39592 -0.39218 -0.38964 -0.38548 -0.37074 -0.36562 -0.35725 -0.34148 -0.32396 -0.31381 -0.31191 -0.31064 -0.30307 -0.30063 -0.30018 -0.29594 -0.29318 -0.28889 -0.28752 -0.28498 -0.28420 -0.28217 -0.28031 -0.27407 -0.27226 -0.27121 -0.27071 -0.25951 -0.23665</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="233">-0.16702 -0.14970 -0.14527 -0.14343 -0.12496 -0.10839 -0.10365 -0.08791 -0.08412 -0.07441 -0.07174 -0.05835 -0.04100 -0.03419 -0.03111 -0.02040 -0.01582 -0.01055 -0.00786 0.00641 0.01734 0.02677 0.02868 0.03000 0.04610 0.06989 0.08454 0.09223 0.11548 0.11786 0.12017 0.12762 0.13589 0.14621 0.15266 0.16194 0.16963 0.17392 0.17956 0.18206 0.18772 0.19754 0.20759 0.21444 0.22000 0.22617 0.23916 0.24262 0.25538 0.25705 0.26681 0.26821 0.27030 0.27292 0.27981 0.29105 0.29360 0.30263 0.30329 0.30672 0.31041 0.31154 0.31585 0.31750 0.32920 0.33239 0.34121 0.34409 0.35329 0.35699 0.36216 0.36741 0.37026 0.37132 0.37808 0.38764 0.39105 0.40084 0.40887 0.41131 0.41556 0.42887 0.43736 0.44951 0.45945 0.47653 0.47740 0.48219 0.48430 0.49341 0.50071 0.50369 0.51866 0.52371 0.52939 0.53231 0.53463 0.54159 0.55215 0.55514 0.55807 0.56097 0.57349 0.57558 0.58285 0.59128 0.59655 0.59925 0.60016 0.60663 0.61376 0.62523 0.62705 0.63373 0.64085 0.64792 0.65508 0.66699 0.67376 0.68560 0.70509 0.71109 0.71434 0.72234 0.72651 0.73714 0.74084 0.74855 0.75547 0.75612 0.76352 0.76917 0.77174 0.77564 0.77702 0.79142 0.79739 0.79963 0.80966 0.81204 0.81736 0.83632 0.85046 0.85361 0.85732 0.86774 0.87263 0.90106 0.91115 0.92313 0.94466 0.95778 0.96134 0.97795 0.99268 1.01363 1.03869 1.05109 1.05342 1.06548 1.08337 1.09559 1.10836 1.11950 1.14698 1.15599 1.16097 1.17953 1.21252 1.22354 1.23877 1.24931 1.27223 1.28404 1.29694 1.30211 1.33079 1.33995 1.40082 1.40994 1.43298 1.44771 1.46393 1.57918 1.58353 1.59321 4.97972 4.98811 4.99918 5.02797 5.03050 5.03895 5.06552 5.06607 5.06880 5.08115 5.10730 5.14758 7.27925 7.34847 7.37899 7.45541 22.19029 22.35952 22.42519 22.46570 22.48113 22.54148 22.55659 22.56756 22.60680 22.66177 22.66558 22.67843 22.71428 22.72628 22.73929 22.74334 22.78152 31.44043 41.32808 41.33031 41.33193 41.38405 41.38790 41.39556 41.42329 41.42931 41.44015 191.50690 191.58902 191.62535 191.71108</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="40">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">S S S S O O O O O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="40">0.975725 0.974948 0.970191 0.207783 -0.556398 -0.557898 -0.555554 -0.480376 -0.482522 -0.479914 -0.483719 -0.488123 -0.480900 0.308995 0.039249 0.124909 0.705121 0.699919 0.696606 0.253123 -0.416346 -0.417116 -0.378689 -0.478454 -0.449388 -0.471680 -0.357848 -0.464130 0.317835 -0.521171 -0.744676 0.293798 0.295418 0.293290 0.347640 0.269180 0.321210 0.390119 0.389599 0.390245</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">S S S S O O O O O O O O O N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">0.975725 0.974948 0.970191 0.207783 -0.166279 -0.168300 -0.165308 -0.480376 -0.482522 -0.479914 -0.483719 -0.488123 -0.480900 0.308995 0.039249 0.124909 0.705121 0.699919 0.696606 0.253123 -0.416346 -0.417116 -0.378689 -0.184656 -0.153970 -0.178391 -0.010208 -0.194949 0.317835 -0.199961 -0.744676</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-9.85705971e-01 3.63170782e-01 5.20907180e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">6.04089787e+02 -7.31161093e+01 4.46608160e+02 2.88493811e+00 -1.75095929e+00 1.64974180e+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">-2.2169 -0.0018 -0.0013 0.0006 2.4649 4.4565 18.8596 20.3279 32.8759</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="114">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="114">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="114">18.8546 20.3228 32.8706 35.5745 37.0884 37.9936 63.0226 73.6282 87.7137 101.8453 111.8259 128.2423 138.1297 155.3791 173.3717 176.2078 181.0038 187.6101 202.0420 205.4057 216.2924 224.3523 232.2493 241.8704 260.0061 264.1156 276.9379 279.9773 286.9336 302.7899 314.5830 315.1813 326.6330 330.6740 331.7489 347.3555 400.4275 404.7014 405.4152 412.8306 418.2518 438.4099 439.9949 506.2592 508.0354 521.5520 528.0830 537.8111 553.0924 560.3374 567.7765 576.6015 627.9099 631.3208 642.9929 658.2201 662.1195 682.5228 754.1952 772.9887 775.9288 801.1864 810.9812 831.9887 834.3313 842.2216 872.5596 898.7487 938.2982 941.1620 945.4206 964.8595 965.0752 968.3166 974.3790 984.3864 997.4653 1008.4428 1045.0657 1046.3409 1047.3327 1114.3414 1130.4411 1180.1139 1191.6776 1200.6943 1225.0579 1231.5956 1292.6411 1330.1866 1366.5832 1372.8023 1392.9908 1401.3594 1410.7127 1432.8451 1455.2162 1482.7319 1496.2195 1524.3234 1568.7415 1589.4097 1609.1320 1626.1169 2159.3113 3126.8149 3159.1845 3161.0078 3169.1943 3182.6270 3186.6239 3475.8955 3477.5502 3478.7595</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="114">20.9909 15.1419 10.6657 11.0938 10.0220 10.6168 6.2518 8.0288 13.1002 11.2723 6.6491 9.7457 9.9759 6.8285 3.8385 2.9580 2.4991 5.4213 6.2871 7.0221 3.0759 2.6262 3.7129 2.5789 5.1338 3.2956 4.7162 4.4939 5.3713 5.3691 6.5823 9.3870 10.3251 9.8664 10.6133 8.8080 11.5893 9.4155 9.8736 9.9642 11.6725 9.4368 9.2633 4.1319 5.8940 8.6444 8.1511 10.8176 6.7205 8.0008 9.8547 7.4725 7.5618 5.3841 6.1306 4.3334 8.6754 7.0328 5.0973 5.3988 1.7448 5.3097 10.4710 10.9467 13.0955 11.4406 1.7721 2.0355 1.7927 4.6292 1.7837 15.0824 10.4545 13.8769 2.9863 3.6862 1.6711 1.9309 1.1669 1.1664 1.1683 4.6549 3.1305 1.7974 1.7959 1.8337 1.6911 2.3557 3.2526 2.3209 3.4274 2.3941 4.9996 8.2022 2.8849 5.5975 4.0667 4.9568 3.7622 8.1501 7.5113 9.1035 6.3355 6.7017 12.8901 1.0922 1.0927 1.0885 1.0890 1.0976 1.0980 1.0662 1.0662 1.0662</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="114">0.0044 0.0037 0.0068 0.0083 0.0081 0.0090 0.0146 0.0256 0.0594 0.0689 0.0490 0.0944 0.1121 0.0971 0.0680 0.0541 0.0482 0.1124 0.1512 0.1746 0.0848 0.0779 0.1180 0.0889 0.2045 0.1354 0.2131 0.2075 0.2606 0.2900 0.3838 0.5494 0.6490 0.6356 0.6882 0.6261 1.0948 0.9086 0.9562 1.0005 1.2031 1.0687 1.0566 0.6239 0.8963 1.3854 1.3393 1.8435 1.2113 1.4801 1.8718 1.4638 1.7566 1.2643 1.4934 1.1062 2.2408 1.9302 1.7083 1.9006 0.6189 2.0081 4.0575 4.4644 5.3709 4.7814 0.7949 0.9687 0.9299 2.4159 0.9393 8.2727 5.7369 7.6661 1.6705 2.1045 0.9796 1.1569 0.7509 0.7524 0.7550 3.4056 2.3570 1.4748 1.5026 1.5575 1.4953 2.1053 3.2022 2.4195 3.7712 2.6583 5.7159 9.4902 3.3827 6.7708 5.0739 6.4207 4.9623 11.1575 10.8910 13.5498 9.6652 10.4409 35.4109 6.2917 6.4255 6.4084 6.4446 6.5501 6.5693 7.5897 7.5969 7.6023</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="114">0.2958 0.0110 0.9269 0.1587 1.2821 0.5365 0.3870 0.7214 0.1996 0.2839 0.6438 0.9240 0.6848 3.7651 31.1284 16.8231 23.3360 16.6483 6.0716 0.5569 39.3200 7.8218 20.0465 8.3529 28.7818 49.4095 23.2386 39.9472 57.2837 28.1550 10.9487 9.2358 22.5531 7.8280 10.7762 0.2677 77.4816 84.6112 32.3066 91.4974 46.6456 3.3846 40.2906 9.7118 30.3586 118.7949 9.4345 67.8017 70.9405 139.7436 33.3403 31.4347 15.2675 4.7581 40.7194 12.6139 22.7269 2.8785 0.5171 43.9733 7.8173 24.0497 28.5400 118.9742 110.5932 40.6110 16.5011 61.4001 12.4507 2.2765 30.5369 100.9619 52.6423 48.7492 21.2856 20.2819 1.7499 1.2048 107.7725 92.9507 82.2601 27.4309 3.2977 23.0638 26.6084 13.0165 12.5787 15.4055 24.8216 16.3311 8.0329 4.5860 2.9689 24.4870 21.7177 16.0779 14.0439 10.6387 84.8806 62.7661 62.6477 14.1746 54.4750 94.9010 2256.6682 51.1428 15.9447 7.0259 9.3612 2.7372 1.7314 60.5559 63.7166 59.6186</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="40">16 16 16 16 8 8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
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               <formula convention="iupac:inchi"
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            </molecule>
         </module>
      </module>
   </module>
</module>
