<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000182241</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-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="0.65598"
                        y3="-0.64163"
                        z3="2.70812"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-4.13449"
                        y3="0.62137"
                        z3="-0.38208"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.29033"
                        y3="-0.09408"
                        z3="0.91932"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.07282"
                        y3="1.23819"
                        z3="0.82967"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.57775"
                        y3="3.49617"
                        z3="-0.12587"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.75407"
                        y3="2.35402"
                        z3="-1.79087"/>
                  <atom elementType="O"
                        id="a7"
                        x3="5.0826"
                        y3="0.87076"
                        z3="-1.15595"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-1.89907"
                        y3="-1.0864"
                        z3="1.18108"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-3.39064"
                        y3="-0.84107"
                        z3="-0.96881"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-4.33343"
                        y3="0.0953"
                        z3="1.15288"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-3.21725"
                        y3="1.71763"
                        z3="-0.41082"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-5.39514"
                        y3="0.64837"
                        z3="-1.03014"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-2.01078"
                        y3="-0.66349"
                        z3="-1.09185"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.86876"
                        y3="-0.0523"
                        z3="0.99196"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.34347"
                        y3="1.40071"
                        z3="0.8878"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.89297"
                        y3="2.1196"
                        z3="-0.36363"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.21425"
                        y3="-1.00058"
                        z3="-0.03883"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.42574"
                        y3="1.95916"
                        z3="-0.45229"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.87485"
                        y3="0.49213"
                        z3="-0.26929"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.71156"
                        y3="-2.44834"
                        z3="0.11254"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.38687"
                        y3="0.38854"
                        z3="0.00122"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.29838"
                        y3="-0.96018"
                        z3="0.12726"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.40998"
                        y3="-3.30119"
                        z3="-1.12539"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.98589"
                        y3="-4.70724"
                        z3="-0.97723"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.58091"
                        y3="2.00262"
                        z3="1.80191"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.39465"
                        y3="1.79212"
                        z3="-1.30385"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.50265"
                        y3="-0.62861"
                        z3="-1.05869"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.92879"
                        y3="2.6449"
                        z3="0.26762"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.58049"
                        y3="-0.11397"
                        z3="-1.15457"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.80607"
                        y3="-2.4301"
                        z3="0.3102"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.27028"
                        y3="-2.91866"
                        z3="1.01765"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.71775"
                        y3="1.06658"
                        z3="0.8129"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.68775"
                        y3="-0.64334"
                        z3="0.25016"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.71074"
                        y3="-0.61439"
                        z3="2.70838"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.82767"
                        y3="-2.82506"
                        z3="-2.03395"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.6841"
                        y3="-3.37138"
                        z3="-1.28574"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.52064"
                        y3="2.03093"
                        z3="0.39264"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.85302"
                        y3="4.03854"
                        z3="-0.90358"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.74506"
                        y3="2.32301"
                        z3="-1.90615"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.76427"
                        y3="-5.32231"
                        z3="-1.85753"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.56787"
                        y3="-5.22662"
                        z3="-0.10547"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.07508"
                        y3="-4.69217"
                        z3="-0.85391"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.75197"
                        y3="-1.16648"
                        z3="-1.94791"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.12432"
                        y3="0.17598"
                        z3="-1.84775"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.54476"
                        y3="-0.39015"
                        z3="1.55971"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a38" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a39" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a44" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a45" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
               </bondArray>
               <formula concise="C 11 H 21 N 1 O 10 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">370.2483999999999</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/C11H21NO10S2/c1-2-3-5(10(17)12-22-24(18,19)20)11(23)9(16)8(15)7(14)6(4-13)21-11/h5-9,12-16,18,23H,2-4H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,20,21,17,19,18,16,15,22,14,13,7,6,5,4,8,10,11,12,3,9,1,2/E:(19,20)/CRV:10.3,17.1,19.1,20.1/rA:45SSOOOOOO1OOO1O1NCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s2;s2;s2;s9;s1s3;s4s14;s5s15;s14;s6s16;s3s18;s17;s7s19;s8s13s17;s20;s23;s15;s16;s17;s18;s19;s20;s20;s21;s21;s1;s23;s23;s4;s5;s6;s24;s24;s24;s13;s7;s10;/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-22542.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=000182241.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000182241</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">32 32 16 16 16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">31.9720718 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="45">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 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 2 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 10 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 20 21 21 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">14 34 9 10 11 12 14 19 15 37 16 38 18 39 21 44 22 13 45 22 43 15 17 16 25 18 26 20 22 27 19 28 21 29 23 30 31 32 33 24 35 36 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.827 1.367 1.7425 1.6347 1.4297 1.4177 1.424 1.4485 1.4268 1.0099 1.4321 0.9873 1.4337 0.9982 1.4337 0.9814 1.2195 1.3967 1.0115 1.4428 1.0261 1.5485 1.546 1.5443 1.1199 1.5437 1.1134 1.5383 1.5223 1.1232 1.5451 1.1143 1.5395 1.1125 1.5332 1.1124 1.1114 1.1082 1.1033 1.5266 1.1075 1.108 1.0965 1.0975 1.0963</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="80">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 A73 A74 A75 A76 A77 A78 A79 A80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">14 9 9 9 10 10 11 14 15 16 18 21 2 2 9 9 22 1 1 1 3 3 15 4 4 4 14 14 16 5 5 5 15 15 18 14 14 14 20 20 22 6 6 6 16 16 19 3 3 3 18 18 21 17 17 17 23 23 30 7 7 7 19 19 32 8 8 13 20 20 20 24 24 35 23 23 23 40 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 2 2 2 2 2 2 3 4 5 6 7 9 10 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">34 10 11 12 11 12 12 19 37 38 39 44 13 45 22 43 43 3 15 17 15 17 17 14 16 25 16 25 25 15 18 26 18 26 26 20 22 27 22 27 27 16 19 28 19 28 28 18 21 29 21 29 29 23 30 31 30 31 31 19 32 33 32 33 33 13 17 17 24 35 36 35 36 36 40 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="80">96.3263 95.6259 111.2787 103.9843 110.1031 109.0943 123.1408 115.6467 111.6152 109.6274 109.0648 110.5771 110.1637 115.9256 112.7817 105.0918 118.6592 98.9003 109.0475 112.2802 111.2678 111.7532 112.7727 103.4491 111.9145 107.7534 111.7528 112.1773 109.6211 103.5688 109.1472 108.931 110.5769 112.8397 111.4282 112.0127 109.3691 107.0712 109.6027 108.5425 110.2067 104.6187 107.7889 109.2889 112.3642 110.3162 112.1219 111.3555 102.9976 109.0089 111.7265 110.25 111.2855 112.3634 108.6729 110.4909 110.2509 110.1244 104.6495 108.188 103.9149 111.3676 112.3813 111.741 108.9997 120.5448 125.5184 113.8219 111.0846 110.4284 110.2623 109.4681 109.1598 106.3147 111.2516 111.6708 111.9053 107.1731 107.3872 107.1925</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="120">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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">34 34 34 10 11 12 9 11 12 19 19 19 14 14 14 37 37 37 38 38 38 39 39 39 44 44 44 2 2 9 9 43 43 1 1 1 3 3 3 17 17 17 1 1 1 3 3 3 15 15 15 4 4 4 14 14 14 25 25 25 5 5 5 15 15 15 26 26 26 14 14 14 22 22 22 27 27 27 14 14 20 20 27 27 6 6 6 16 16 16 28 28 28 3 3 3 18 18 18 29 29 29 17 17 17 30 30 30 31 31 31 20 20 20 35 35 35 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">14 14 14 9 9 9 10 10 10 14 14 14 19 19 19 15 15 15 16 16 16 18 18 18 21 21 21 13 13 22 22 22 22 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="120">3 15 17 13 13 13 45 45 45 1 15 17 18 21 29 14 16 25 15 18 26 16 19 28 19 32 33 22 43 8 17 8 17 4 16 25 4 16 25 4 16 25 20 22 27 20 22 27 20 22 27 5 18 26 5 18 26 5 18 26 6 19 28 6 19 28 6 19 28 23 30 31 23 30 31 23 30 31 8 13 8 13 8 13 3 21 29 3 21 29 3 21 29 7 32 33 7 32 33 7 32 33 24 35 36 24 35 36 24 35 36 40 41 42 40 41 42 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="120">-178.519 65.2186 -60.5135 -102.9954 11.147 145.7028 44.0709 -71.0402 150.9925 -171.7487 -57.2026 69.8485 55.9911 175.87 -65.8638 -156.6852 -36.2253 84.362 -177.1282 65.0628 -56.8028 176.9087 -63.3124 58.7809 -80.6714 159.7044 42.5047 87.707 -141.599 -13.316 170.3714 -136.7772 46.9102 -78.0734 161.3569 37.7785 173.8659 53.2962 -70.2822 47.3734 -73.1964 163.2252 -54.3105 67.4057 -173.1904 55.7803 177.4965 -63.0996 -177.987 -56.2708 63.1332 77.8509 -165.3404 -39.7809 -166.6538 -49.8451 75.7143 -41.644 75.1647 -159.2759 -81.0565 162.2814 36.3691 165.6388 48.9767 -76.9356 39.2878 -77.3743 156.7134 -163.062 -40.7778 73.5077 75.3558 -162.3599 -48.0744 -45.0546 77.2296 -168.4849 -49.6841 126.4139 73.4734 -110.4287 -167.134 8.964 -165.5527 79.8798 -44.4204 -50.8047 -165.3722 70.3276 74.1217 -40.4458 -164.746 176.5615 -69.2938 53.6121 -63.8157 50.329 173.2348 59.9024 174.0472 -63.047 176.7241 55.071 -62.1251 55.338 -66.315 176.4888 -59.641 178.706 61.5098 179.5095 59.8111 -60.3605 -58.2783 -177.9766 61.8518 57.7134 -61.985 177.8434</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">255</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">270</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">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 18915 NPrTT= 94093 LenC2= 16220 LenP2D= 49347.</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= 298 RedAO= T EigKep= 1.35D-03 NBF= 298</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 25 out of a maximum of 255</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="129">0.00237 0.00266 0.00326 0.00337 0.00397 0.00414 0.00538 0.00629 0.00815 0.00879 0.01063 0.01196 0.01339 0.01655 0.01832 0.02148 0.02719 0.02857 0.02977 0.03187 0.03442 0.03604 0.03824 0.04460 0.04625 0.04690 0.04774 0.04840 0.04852 0.04914 0.05104 0.05286 0.05418 0.05507 0.05564 0.05669 0.05831 0.06057 0.06263 0.06397 0.06516 0.06913 0.07203 0.07405 0.07827 0.08218 0.08381 0.08581 0.09714 0.10887 0.11404 0.12112 0.12242 0.12980 0.14058 0.14081 0.14882 0.15344 0.15784 0.15900 0.15997 0.16001 0.16010 0.16028 0.16189 0.16278 0.16413 0.16781 0.17519 0.17919 0.18574 0.18967 0.19323 0.20081 0.20134 0.20937 0.21905 0.22023 0.23975 0.24373 0.24479 0.25126 0.25573 0.26352 0.26982 0.27558 0.27760 0.28255 0.28748 0.29150 0.29750 0.29764 0.29994 0.31297 0.31348 0.31695 0.32169 0.32278 0.32340 0.32357 0.32473 0.32815 0.32832 0.32864 0.33324 0.33971 0.34079 0.34119 0.36815 0.37398 0.38472 0.40392 0.40474 0.40823 0.41148 0.41672 0.42997 0.43900 0.44008 0.44797 0.47334 0.48090 0.49960 0.51179 0.55317 0.67341 0.95615 0.99955 1.08233</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.93225262D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00133164 0.00000143 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000127 0.00000028 0.00000028</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="245">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 R44 R45 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 A73 A74 A75 A76 A77 A78 A79 A80 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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="245">3.59637 2.62510 4.12250 3.38641 3.07210 3.03293 2.78336 2.80179 2.73950 1.88173 2.75909 1.87512 2.76832 1.89081 2.80161 1.86738 2.40432 2.56041 1.96348 2.67241 1.94532 2.93941 2.98012 2.90609 2.09293 2.89311 2.10584 2.94179 2.88191 2.10139 2.92422 2.10128 2.91078 2.10320 2.92036 2.09044 2.08769 2.08199 2.08869 2.91715 2.09878 2.09427 2.08767 2.08915 2.09033 1.63339 1.62918 1.87035 2.00404 1.95396 1.87861 2.07728 2.02938 1.98264 1.88317 1.85962 1.92465 1.96259 1.86349 2.12016 2.04389 2.10985 1.77088 1.91718 1.95957 1.92362 1.92535 1.95862 1.83863 1.96003 1.92953 1.95821 1.88818 1.88826 1.85113 1.95388 1.91248 1.92218 1.94186 1.88310 1.96313 1.97205 1.85532 1.91453 1.87457 1.87878 1.84986 1.94544 1.93503 1.92305 1.90623 1.90356 1.94125 1.81558 1.93444 1.95268 1.89906 1.92025 1.97388 1.87823 1.90082 1.92400 1.92148 1.86155 1.91744 1.85061 1.94703 1.91518 1.93202 1.89967 2.09379 2.17188 2.01052 1.95166 1.91524 1.92173 1.90981 1.90518 1.85781 1.94294 1.93500 1.93971 1.88160 1.88338 1.87861 -2.88289 1.36492 -0.82747 -1.43876 0.55449 2.90384 0.45633 -1.46380 2.50495 -2.93181 -0.90114 1.27136 0.94076 3.04568 -1.17440 -2.88148 -0.74500 1.36579 3.00464 0.90770 -1.18082 -3.01610 -0.92365 1.20052 -1.64518 2.56964 0.50407 1.32013 -1.67663 -0.06136 2.95892 2.92997 -0.33294 -1.30481 2.84072 0.75909 3.04137 0.90371 -1.17792 0.88812 -1.24954 2.95201 -0.95396 1.22546 -3.00083 1.00735 -3.09641 -1.03952 -3.12355 -0.94413 1.11276 1.12639 -3.03935 -0.95212 -3.08956 -0.97211 1.11512 -1.00797 1.10948 -3.08648 -1.13760 3.03857 0.94797 3.09065 0.98363 -1.10697 0.96808 -1.13894 3.05364 -2.85577 -0.72645 1.28518 1.21678 -2.93709 -0.92546 -0.82036 1.30895 -2.96260 -1.17837 2.09069 1.02722 -1.98691 3.06171 0.04758 -3.00226 1.25883 -0.86652 -0.95359 -2.97569 1.18215 1.13863 -0.88348 -3.00882 -3.08959 -1.06150 1.03555 -0.99237 1.03572 3.13277 1.12075 -3.13434 -1.03729 3.11040 0.98780 -1.05156 1.00694 -1.11566 3.12816 -1.04207 3.11852 1.07915 3.13997 1.04541 -1.04323 -1.01749 -3.11205 1.08250 1.00923 -1.08533 3.10921</array>
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                     </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">0.000232 0.000034 0.007310 0.001332</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">-1.068491e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">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 R44 R45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 2 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 10 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 20 21 21 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">14 34 9 10 11 12 14 19 15 37 16 38 18 39 21 44 22 13 45 22 43 15 17 16 25 18 26 20 22 27 19 28 21 29 23 30 31 32 33 24 35 36 40 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.9031 1.3891 2.1815 1.792 1.6257 1.605 1.4729 1.4826 1.4497 0.9958 1.46 0.9923 1.4649 1.0006 1.4825 0.9882 1.2723 1.3549 1.039 1.4142 1.0294 1.5555 1.577 1.5378 1.1075 1.531 1.1144 1.5567 1.525 1.112 1.5474 1.1119 1.5403 1.113 1.5454 1.1062 1.1048 1.1017 1.1053 1.5437 1.1106 1.1082 1.1047 1.1055 1.1062</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="80">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 A73 A74 A75 A76 A77 A78 A79 A80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">14 9 9 9 10 10 11 14 15 16 18 21 2 2 9 9 22 1 1 1 3 3 15 4 4 4 14 14 16 5 5 5 15 15 18 14 14 14 20 20 22 6 6 6 16 16 19 3 3 3 18 18 21 17 17 17 23 23 30 7 7 7 19 19 32 8 8 13 20 20 20 24 24 35 23 23 23 40 40 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 2 2 2 2 2 2 3 4 5 6 7 9 10 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">34 10 11 12 11 12 12 19 37 38 39 44 13 45 22 43 43 3 15 17 15 17 17 14 16 25 16 25 25 15 18 26 18 26 26 20 22 27 22 27 27 16 19 28 19 28 28 18 21 29 21 29 29 23 30 31 30 31 31 19 32 33 32 33 33 13 17 17 24 35 36 35 36 36 40 41 42 41 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="80">93.5864 93.3451 107.1629 114.8229 111.9539 107.6362 119.0191 116.2746 113.597 107.8976 106.5483 110.2744 112.448 106.7702 121.4761 117.1064 120.8853 101.4638 109.8465 112.2749 110.2155 110.3147 112.2209 105.3456 112.3017 110.5539 112.1975 108.185 108.1893 106.0619 111.9493 109.5771 110.1329 111.2605 107.8934 112.479 112.9904 106.3021 109.6944 107.4049 107.6463 105.9892 111.4653 110.8691 110.1824 109.2191 109.0659 111.2253 104.0251 110.8352 111.8806 108.8082 110.0222 113.095 107.6147 108.9088 110.2368 110.0926 106.659 109.8611 106.0321 111.5565 109.7316 110.6965 108.8428 119.9653 124.4393 115.1941 111.8218 109.7352 110.1071 109.4238 109.1589 106.4448 111.3223 110.8673 111.137 107.8079 107.9098 107.6364</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-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 =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="119">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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="119">34 34 34 10 11 12 9 11 12 19 19 19 14 14 14 37 37 37 38 38 38 39 39 39 44 44 44 2 2 9 9 43 43 1 1 1 3 3 3 17 17 17 1 1 1 3 3 3 15 15 15 4 4 4 14 14 14 25 25 25 5 5 5 15 15 15 26 26 26 14 14 14 22 22 22 27 27 27 14 14 20 20 27 27 6 6 6 16 16 16 28 28 28 3 3 3 18 18 18 29 29 29 17 17 17 30 30 30 31 31 31 20 20 20 35 35 35 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="119">1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="119">14 14 14 9 9 9 10 10 10 14 14 14 19 19 19 15 15 15 16 16 16 18 18 18 21 21 21 13 13 22 22 22 22 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="119">3 15 17 13 13 13 45 45 45 1 15 17 18 21 29 14 16 25 15 18 26 16 19 28 19 32 33 22 43 8 17 8 17 4 16 25 4 16 25 4 16 25 20 22 27 20 22 27 20 22 27 5 18 26 5 18 26 5 18 26 6 19 28 6 19 28 6 19 28 23 30 31 23 30 31 23 30 31 8 13 8 13 8 13 3 21 29 3 21 29 3 21 29 7 32 33 7 32 33 7 32 33 24 35 36 24 35 36 24 35 36 40 41 42 40 41 42 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="119">-165.1776 78.204 -47.4105 -82.4351 31.77 166.3775 26.1455 -83.8694 143.5232 -167.9801 -51.6318 72.8438 53.9014 174.5048 -67.288 -165.0969 -42.6851 78.2541 172.1532 52.0074 -67.6559 -172.8096 -52.921 68.7846 -94.2618 147.2296 28.8812 75.6381 -96.0637 -3.5156 169.5337 167.8748 -19.0759 -74.7599 162.7612 43.4924 174.2578 51.7789 -67.4899 50.8855 -71.5934 169.1378 -54.6579 70.2139 -171.9351 57.7169 -177.4113 -59.5602 -178.9664 -54.0947 63.7564 64.5373 -174.1416 -54.5522 -177.0189 -55.6978 63.8916 -57.7527 63.5684 -176.8422 -65.1796 174.097 54.3145 177.0811 56.3577 -63.4248 55.4667 -65.2567 174.9608 -163.6234 -41.6227 73.6352 69.7166 -168.2827 -53.0248 -47.0034 74.9973 -169.7448 -67.5155 119.7877 58.8551 -113.8417 175.4231 2.7263 -172.0166 72.1255 -49.6477 -54.6368 -170.4947 67.732 65.2384 -50.6195 -172.3927 -177.0203 -60.8194 59.3326 -56.8584 59.3425 179.4946 64.2145 -179.5846 -59.4326 178.2126 56.5968 -60.2501 57.6932 -63.9227 179.2304 -59.7063 178.6778 61.8309 179.9071 59.8978 -59.7726 -58.2978 -178.3071 62.0225 57.8245 -62.1848</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="119">-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.655983"
                                 y3="-0.641631"
                                 z3="2.708122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-4.134487"
                                 y3="0.621366"
                                 z3="-0.382078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.290334"
                                 y3="-0.094084"
                                 z3="0.919317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.072823"
                                 y3="1.238187"
                                 z3="0.829674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.577752"
                                 y3="3.496171"
                                 z3="-0.125866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.754068"
                                 y3="2.354023"
                                 z3="-1.790871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.082595"
                                 y3="0.870764"
                                 z3="-1.155947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-1.899065"
                                 y3="-1.086401"
                                 z3="1.18108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.390641"
                                 y3="-0.841066"
                                 z3="-0.968805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-4.333427"
                                 y3="0.095302"
                                 z3="1.152877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-3.217247"
                                 y3="1.717631"
                                 z3="-0.410824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-5.395141"
                                 y3="0.648366"
                                 z3="-1.03014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-2.010776"
                                 y3="-0.663485"
                                 z3="-1.091851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.86876"
                                 y3="-0.052295"
                                 z3="0.991961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.343474"
                                 y3="1.400709"
                                 z3="0.887801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.892967"
                                 y3="2.1196"
                                 z3="-0.363628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.214248"
                                 y3="-1.000579"
                                 z3="-0.038827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.425736"
                                 y3="1.959156"
                                 z3="-0.452288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.874848"
                                 y3="0.492134"
                                 z3="-0.269291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.711562"
                                 y3="-2.448338"
                                 z3="0.112537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.386875"
                                 y3="0.38854"
                                 z3="0.001219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.298381"
                                 y3="-0.960177"
                                 z3="0.12726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.409977"
                                 y3="-3.301185"
                                 z3="-1.125389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.985889"
                                 y3="-4.707237"
                                 z3="-0.977226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.580907"
                                 y3="2.002619"
                                 z3="1.801908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.394653"
                                 y3="1.792117"
                                 z3="-1.303848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.502646"
                                 y3="-0.628614"
                                 z3="-1.058694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.928786"
                                 y3="2.644899"
                                 z3="0.267621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.580493"
                                 y3="-0.113968"
                                 z3="-1.154566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.80607"
                                 y3="-2.430104"
                                 z3="0.310196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.270284"
                                 y3="-2.918656"
                                 z3="1.017651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.717746"
                                 y3="1.066584"
                                 z3="0.812895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.687749"
                                 y3="-0.643343"
                                 z3="0.250164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.710743"
                                 y3="-0.614385"
                                 z3="2.708382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.827669"
                                 y3="-2.825064"
                                 z3="-2.033945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.684098"
                                 y3="-3.371377"
                                 z3="-1.285741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.520639"
                                 y3="2.030928"
                                 z3="0.392643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.853023"
                                 y3="4.03854"
                                 z3="-0.903575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.745062"
                                 y3="2.323009"
                                 z3="-1.906152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.764271"
                                 y3="-5.32231"
                                 z3="-1.857533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.567872"
                                 y3="-5.226617"
                                 z3="-0.105468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.075079"
                                 y3="-4.692171"
                                 z3="-0.853905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.75197"
                                 y3="-1.166483"
                                 z3="-1.947909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.12432"
                                 y3="0.175981"
                                 z3="-1.847747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.544761"
                                 y3="-0.390153"
                                 z3="1.559709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a38" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a39" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a44" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a45" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a43" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 21 N 1 O 10 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">370.2483999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H21NO10S2/c1-2-3-5(10(17)12-22-24(18,19)20)11(23)9(16)8(15)7(14)6(4-13)21-11/h5-9,12-16,18,23H,2-4H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,20,21,17,19,18,16,15,22,14,13,7,6,5,4,8,10,11,12,3,9,1,2/E:(19,20)/CRV:10.3,17.1,19.1,20.1/rA:45SSOOOOOO1OOO1O1NCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s2;s2;s2;s9;s1s3;s4s14;s5s15;s14;s6s16;s3s18;s17;s7s19;s8s13s17;s20;s23;s15;s16;s17;s18;s19;s20;s20;s21;s21;s1;s23;s23;s4;s5;s6;s24;s24;s24;s13;s7;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 5.838930 0.000000 2.484096 6.594226 0.000000 3.170340 3.350015 3.618537 0.000000 5.015876 5.525880 4.112818 2.955663 0.000000 5.798003 7.241477 3.681494 4.770476 2.968686 0.000000 6.067393 9.252874 3.610315 6.478183 5.314832 2.832883 0.000000 3.009642 3.218236 4.313268 2.491961 5.370540 6.505433 7.618121 0.000000 5.471264 1.742488 6.032948 3.595845 5.938882 6.974370 8.646451 2.628116 0.000000 5.277885 1.634750 6.630583 3.470185 6.109073 8.000004 9.725918 2.706166 2.503431 0.000000 5.504167 1.429669 5.948532 2.523342 4.200765 6.161666 8.376143 3.483440 2.624564 2.514552 0.000000 7.228748 1.417731 7.963551 4.742281 6.678559 8.360478 10.480851 4.485695 2.498037 2.489715 2.504017 0.000000 4.642400 2.581621 4.782108 2.861533 4.993630 5.683108 7.257681 2.314639 1.396676 3.318022 2.754829 3.630246 0.000000 1.826965 5.232044 1.424042 2.336969 3.731733 4.133873 4.818916 2.960743 4.754920 5.206768 4.668608 6.619386 3.606599 0.000000 2.753613 4.719333 2.454723 1.426776 2.339523 3.727607 5.188161 3.361653 4.734570 4.862896 3.803367 6.097231 3.704377 1.548546 0.000000 4.137174 5.245983 2.915301 2.462760 1.432075 2.357048 4.443011 4.523274 5.242240 5.806269 4.130093 6.492232 4.087492 2.560339 1.544287 0.000000 2.805299 4.654033 2.459656 2.724503 4.512258 4.557817 5.333918 2.441645 3.726329 4.827262 4.393428 5.930174 2.484597 1.546012 2.577115 3.209622 0.000000 4.459183 6.695606 2.472939 3.795147 2.425698 1.433711 2.956118 5.535992 6.475977 7.192829 5.648302 7.950987 5.193258 2.925058 2.538408 1.543692 3.717749 0.000000 3.882496 7.011433 1.448481 4.165144 3.784370 2.407576 2.409080 5.233125 6.443842 7.357939 6.215746 8.306384 5.087375 2.431368 2.927836 2.566203 3.059428 1.545103 0.000000 3.162964 5.757770 2.947190 4.157978 5.950792 5.554950 5.633065 3.132416 4.536595 5.744939 5.750195 6.941693 3.470933 2.557170 3.943563 4.596270 1.538258 4.762712 3.670419 0.000000 4.723148 8.533155 2.339084 5.587176 4.917615 3.121020 1.433736 6.563579 7.933639 8.800907 7.730390 9.839667 6.575066 3.681445 4.261409 3.916258 4.397962 2.553149 1.539524 4.644157 0.000000 3.252977 3.286974 3.775758 2.318850 4.841796 5.575436 6.761347 1.219545 2.364973 3.373045 3.337999 4.550871 1.442832 2.503689 2.974541 3.811562 1.522256 4.767329 4.436474 2.500942 5.844404 0.000000 4.672211 6.049055 4.242884 5.160123 6.872499 6.157841 6.264140 3.944204 4.530055 6.263106 6.233448 7.021924 3.580312 3.904989 5.115190 5.495313 2.551806 5.673406 4.604103 1.533220 5.540671 3.157204 0.000000 5.497252 7.413937 5.155544 6.546087 8.257560 7.324607 6.923080 5.108003 5.839637 7.476419 7.698447 8.330836 5.034389 5.055680 6.418569 6.854987 3.900684 6.840286 5.576988 2.522987 6.204112 4.525289 1.526633 0.000000 2.796233 5.377043 2.845570 2.065047 2.438651 4.213570 5.504107 4.009705 5.615745 5.311288 4.404926 6.750381 4.711557 2.227453 1.119938 2.191030 3.541460 2.913191 3.439999 4.762569 4.509227 3.887715 6.060414 7.273910 0.000000 4.699716 4.767958 3.477617 2.648064 2.079655 2.473817 4.779913 4.440932 4.623241 5.591907 3.721406 5.908028 3.443982 2.982846 2.226914 1.113362 3.071152 2.208700 2.985236 4.481968 4.428438 3.534057 5.096451 6.534359 3.118449 0.000000 3.769958 4.850079 2.719205 3.087553 4.229617 3.808032 4.820117 3.315776 3.900115 5.366815 4.445470 6.034516 2.513883 2.161335 2.816439 2.861494 1.123236 3.280634 2.739813 2.174126 4.152740 2.181770 2.675009 4.107959 3.887487 2.435508 0.000000 4.682196 7.376084 2.886929 4.278740 2.531177 2.086270 3.132570 6.169696 7.322285 7.747507 6.252506 8.657834 6.098593 3.470336 2.935382 2.195216 4.555451 1.114258 2.219365 5.557085 2.699657 5.557447 6.606118 7.705738 2.877342 3.101384 4.284992 0.000000 4.347703 6.799148 2.094177 4.371756 4.254680 2.554602 2.688906 5.144639 6.018108 7.291802 6.125496 8.012950 4.624462 2.746163 3.386704 2.908978 2.762258 2.194308 1.112527 3.247728 2.202582 4.171907 3.856208 4.865422 4.149581 2.904022 2.142779 3.123343 0.000000 3.204900 6.714233 2.462220 4.691934 6.067920 5.310466 4.876569 4.036335 5.582714 6.691876 6.554181 7.945497 4.433395 2.645247 4.141007 4.689094 2.167777 4.497885 3.165054 1.112362 3.834159 3.439734 2.183750 2.741439 4.834797 4.735439 2.611157 5.197880 2.847761 0.000000 2.862045 5.821770 3.473972 4.372484 6.523203 6.469785 6.499428 2.844282 4.654542 5.504215 5.974828 7.001010 3.839144 2.928286 4.321936 5.261149 2.190503 5.531704 4.480342 1.111376 5.377453 2.662545 2.181390 2.773202 4.993044 5.253209 3.099918 6.211547 4.233423 1.760061 0.000000 4.796645 8.943613 2.692732 5.793135 4.891188 3.506156 2.011914 6.968005 8.518188 9.109485 8.055151 10.287962 7.203763 4.012312 4.387654 4.137872 5.027931 2.765987 2.213005 5.375378 1.108168 6.385267 6.433601 7.104104 4.355197 4.867867 4.913615 2.447198 3.135675 4.577924 5.975281 0.000000 4.721938 8.934823 2.548931 6.087707 5.845430 4.109641 2.103704 6.667010 8.172231 9.096269 8.276477 10.245602 6.831665 3.935007 4.843290 4.734022 4.497037 3.518969 2.201307 4.368868 1.103305 5.995769 5.220690 5.632538 5.125932 5.174659 4.385021 3.729181 2.587283 3.391193 5.027930 1.800393 0.000000 1.366998 4.774939 3.532411 2.663206 5.156535 6.407780 7.120497 1.991873 4.555759 4.005882 4.631448 6.124922 4.016748 2.399349 2.913159 4.414046 2.924365 5.143000 4.790343 3.482061 5.858353 2.669659 4.813804 5.763133 3.055939 4.807405 3.957698 5.461357 5.099512 3.922050 3.021697 5.990578 5.931896 0.000000 5.223414 6.263349 4.280116 5.321860 6.607665 5.531098 5.703895 4.560089 4.781727 6.732108 6.295391 7.196923 3.690086 4.104393 5.160252 5.219571 2.772278 5.286229 4.278872 2.182381 5.209327 3.559312 1.107534 2.164316 6.170995 4.694561 2.425108 6.295426 3.346004 2.570653 3.103494 6.195331 4.987713 5.453758 0.000000 5.019788 5.353857 4.944712 5.086666 7.078191 6.697488 7.160123 3.575257 3.718642 5.593060 5.751550 6.198193 3.021646 4.314580 5.343500 5.786904 2.825332 6.227383 5.350326 2.180608 6.442671 2.861433 1.107989 2.160685 6.325634 5.275007 2.997109 7.187589 4.613618 3.103860 2.534051 7.299294 6.217549 4.853322 1.773050 0.000000 4.152312 3.069081 4.395063 1.009937 2.611328 4.810950 6.880902 3.237681 3.687655 3.498054 1.903206 4.352879 3.115095 3.226179 2.029107 2.530870 3.519380 4.036451 4.703865 5.012485 6.144052 3.011069 5.870530 7.318613 2.530479 2.569719 3.643244 4.493325 4.879930 5.565483 5.300606 6.326454 6.761369 3.607805 5.914688 5.718538 0.000000 5.914996 6.068302 4.739977 3.815103 0.987304 2.690514 5.290347 6.179385 6.467109 6.832085 4.711318 7.109772 5.508705 4.508684 3.229059 1.993858 5.152528 2.645926 4.131233 6.567502 5.160355 5.538802 7.356429 8.747096 3.396860 2.327389 4.682857 2.760929 4.504495 6.650180 7.241082 5.168643 6.160866 6.094367 6.956108 7.577312 3.368228 0.000000 6.294682 8.204004 3.992724 5.645671 3.818060 0.998159 2.112065 7.280882 7.861822 8.920892 7.146764 9.333549 6.535434 4.723795 4.497512 3.248877 5.196132 1.996680 2.605511 6.003581 2.791444 6.352196 6.585130 7.609225 4.885103 3.445266 4.465817 2.344186 2.803562 5.591419 6.935255 3.149275 3.786503 7.055240 5.918629 7.240746 5.753032 3.508860 0.000000 6.539548 7.842326 6.113437 7.323668 8.988830 7.930310 7.582500 5.854012 6.175328 8.024937 8.216217 8.618115 5.476477 5.991961 7.274126 7.591465 4.720972 7.599666 6.386298 3.484777 7.013703 5.217484 2.178648 1.096526 8.190221 7.145506 4.768372 8.525129 5.560544 3.761549 3.779981 7.973651 6.459783 6.722187 2.504272 2.496169 8.022108 9.409752 8.205997 0.000000 5.380163 7.509168 5.509987 6.734988 8.722817 8.067598 7.659261 4.988223 5.970614 7.343636 7.914730 8.421874 5.333343 5.297971 6.705102 7.357937 4.241331 7.430160 6.168719 2.790521 6.791624 4.662571 2.184596 1.097477 7.476637 7.122412 4.696225 8.226413 5.593785 3.086486 2.583919 7.594026 6.173027 5.552053 3.090950 2.530294 7.568484 9.303839 8.386528 1.765633 0.000000 5.577521 8.186269 4.932855 6.921912 8.355895 7.140573 6.331084 5.739038 6.687175 8.247183 8.324097 9.184584 5.742921 5.137205 6.569260 6.930944 4.213656 6.672661 5.278108 2.797852 5.647058 5.125495 2.186575 1.096253 7.355685 6.713589 4.361993 7.471227 4.615819 2.558211 3.147279 6.551730 4.943483 6.089255 2.536654 3.089342 7.725486 8.815963 7.287580 1.767077 1.765634 0.000000 5.268048 3.365207 5.070626 3.736127 5.521575 5.720402 7.175574 3.133468 1.936436 4.227398 3.581589 4.172370 1.026072 4.092979 4.361492 4.505994 2.745566 5.427682 5.193863 3.457973 6.625905 2.134158 3.147619 4.579851 5.435683 3.711619 2.482599 6.429983 4.528512 4.399480 3.994267 7.380098 6.824601 4.803125 3.068034 2.537789 3.969274 5.913450 6.511195 4.859067 5.026027 5.317295 0.000000 6.433542 9.384672 3.970020 6.833846 5.887259 3.219503 0.981352 7.752118 8.620411 9.922663 8.603672 10.561756 7.223965 5.121117 5.642665 4.887189 5.363328 3.522694 2.766153 5.495653 2.001920 6.814880 5.902331 6.459894 6.107306 5.027671 4.757084 3.923099 2.652475 4.739112 6.430315 2.835047 2.294148 7.445196 5.244249 6.829152 7.253665 5.835649 2.552546 7.017216 7.279067 5.829622 7.006826 0.000000 4.362149 2.267484 5.877592 3.048757 5.910989 7.644092 9.132139 1.826592 2.573025 1.011520 2.903966 3.348096 3.075482 4.462696 4.333246 5.448992 4.130144 6.724152 6.733131 4.944362 8.120721 2.724529 5.596768 6.752780 4.775474 5.336782 4.826427 7.265524 6.705394 5.861235 4.608874 8.423113 8.339858 3.066168 6.161273 5.016739 3.364632 6.709813 8.515572 7.387251 6.563379 7.477666 4.014993 9.331893 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2919876 0.1433912 0.1199603</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                           <atom elementType="O"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="O"
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                                 z3="-1.717751">
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                           <atom elementType="O"
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                           </atom>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a38" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a39" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a44" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a45" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a43" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 21 N 1 O 10 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">370.2483999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H20NO7S.HO3S/c1-2-3-5(10(17)12-18)11(20)9(16)8(15)7(14)6(4-13)19-11;1-4(2)3/h5-9,12-16,20H,2-4H2,1H3;1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,20,21,17,19,18,16,15,22,14,13,7,6,5,4,8,9,3,1;10,11,12,2/E:;(2,3)/CRV:10.3,17.1,18.1;2.1,3.1,4.3/rA:45SS3OOOOOO1O1OO1O1NCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s2;s2;s9;s1s3;s4s14;s5s15;s14;s6s16;s3s18;s17;s7s19;s8s13s17;s20;s23;s15;s16;s17;s18;s19;s20;s20;s21;s21;s1;s23;s23;s4;s5;s6;s24;s24;s24;s13;s7;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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7.311713 0.000000 4.689976 5.083839 3.310390 2.733510 2.112792 2.568806 4.635772 4.546418 4.438040 5.746933 4.173473 6.520116 3.285379 2.869667 2.202168 1.114361 2.923573 2.152677 2.781998 4.326325 4.242211 3.424954 4.958977 6.413390 3.098553 0.000000 3.844159 5.201806 2.704756 3.189988 4.189253 4.090371 4.977388 3.332536 3.821134 5.415264 4.961567 6.676931 2.474553 2.169802 2.826825 2.857649 1.112007 3.365626 2.787115 2.166929 4.184653 2.142542 2.705018 4.157260 3.853261 2.270087 0.000000 4.589816 7.481480 2.790658 4.145587 2.691556 2.131435 3.173871 6.322637 7.184200 7.702028 6.354069 8.998079 5.973451 3.357758 2.778090 2.168192 4.512249 1.111948 2.180619 5.548234 2.723063 5.507847 6.652742 7.792875 2.562209 3.075738 4.275909 0.000000 4.560853 7.137134 2.147271 4.461969 4.186712 2.659619 2.765886 5.351553 5.956166 7.407363 6.537594 8.635736 4.612655 2.858138 3.391220 2.820286 2.906606 2.178012 1.112965 3.459954 2.187507 4.262807 4.079745 5.141623 4.052026 2.617132 2.226278 3.091908 0.000000 3.299582 7.035112 2.505652 4.777906 6.124881 5.584380 5.181966 4.014171 5.619642 6.651943 7.028975 8.516564 4.436364 2.675876 4.167234 4.695403 2.165491 4.607239 3.299350 1.106211 3.988289 3.453111 2.189654 2.792908 4.801795 4.539764 2.570022 5.192257 3.053934 0.000000 2.922641 6.114762 3.537574 4.444858 6.544663 6.724434 6.780111 2.729692 4.804325 5.406952 6.431821 7.510024 3.896953 2.948958 4.344987 5.262114 2.181409 5.621295 4.608939 1.104759 5.531030 2.692073 2.186723 2.806034 4.993557 5.094145 3.074320 6.153382 4.432147 1.773382 0.000000 4.823257 9.182185 2.617272 5.800530 5.096078 3.538620 2.077012 7.157745 8.465849 9.130973 8.333996 10.764548 7.137023 3.986072 4.364246 4.146301 5.021220 2.795308 2.175384 5.382590 1.101740 6.405513 6.465421 7.178023 4.209482 4.738479 4.883140 2.501376 3.097936 4.580969 5.973176 0.000000 4.991730 9.270132 2.620361 6.200452 5.946780 4.103707 2.150287 6.906650 8.155752 9.205958 8.676457 10.833061 6.805929 4.049542 4.899421 4.703544 4.577306 3.519741 2.190346 4.501125 1.105285 6.092525 5.317012 5.801476 5.093605 4.926173 4.357473 3.752109 2.531448 3.543339 5.209980 1.795015 0.000000 1.389140 5.014812 3.617490 2.841760 5.402408 6.622524 7.304405 2.171996 4.765113 3.970108 5.032272 6.485234 4.038834 2.425348 3.094228 4.551913 2.830195 5.276008 4.902750 3.303636 5.995091 2.700670 4.629424 5.557745 3.334665 4.827778 3.887067 5.451145 5.207087 3.771646 2.772374 6.032632 6.094319 0.000000 5.334163 6.651690 4.322712 5.465179 6.600856 5.917093 6.011269 4.404790 4.704479 6.745726 6.878210 7.901898 3.706133 4.170033 5.220369 5.259812 2.810938 5.443996 4.408535 2.186516 5.321417 3.524890 1.110627 2.181001 6.181565 4.559391 2.466708 6.375938 3.539598 2.553483 3.102854 6.220557 5.004442 5.309344 0.000000 5.114412 5.700078 5.002077 5.201990 7.020265 7.026486 7.444654 3.295570 3.727581 5.544313 6.298959 6.834773 3.077683 4.365466 5.385284 5.797425 2.844477 6.346040 5.472852 2.189514 6.566288 2.811755 1.108240 2.175796 6.350317 5.141574 3.015739 7.198615 4.796663 3.106770 2.541112 7.314365 6.298621 4.660672 1.777236 0.000000 4.189405 3.261204 4.488575 0.995768 2.522753 4.944986 6.972426 3.595151 3.852909 3.635099 2.101186 4.734248 3.266393 3.291723 2.061271 2.619595 3.659305 4.088023 4.799350 5.160629 6.233315 3.176333 6.066898 7.518957 2.554912 2.844720 3.833956 4.394212 5.006632 5.684906 5.390456 6.354479 6.878413 3.761705 6.143707 5.900656 0.000000 6.048059 6.150269 4.762786 3.822690 0.992270 2.470675 5.128009 6.423204 6.225489 6.969785 4.738872 7.415032 5.328721 4.539907 3.261655 2.001701 5.139400 2.592293 4.056877 6.573986 5.108135 5.506163 7.348028 8.773972 3.470486 2.410990 4.644596 2.857141 4.327850 6.650635 7.240494 5.238823 6.094683 6.319668 6.937671 7.533991 3.422735 0.000000 6.405572 8.518417 3.999136 5.700180 3.822416 1.000575 1.952803 7.550067 7.802922 9.080379 7.455498 9.937228 6.565142 4.794203 4.488345 3.256214 5.344334 1.995534 2.587081 6.193703 2.694984 6.461806 6.842578 7.914089 4.721371 3.454332 4.635579 2.425629 2.798879 5.759526 7.089123 3.124810 3.663384 7.182705 6.198027 7.469713 5.857429 3.393521 0.000000 6.658854 8.205839 6.210650 7.474130 9.015100 8.353318 8.002315 5.608574 6.183172 7.969219 8.795342 9.270396 5.543909 6.084351 7.358420 7.656344 4.780725 7.795121 6.579233 3.524178 7.216888 5.210073 2.200829 1.104748 8.232582 7.030604 4.825868 8.630488 5.824283 3.812404 3.820278 8.053902 6.600809 6.523290 2.526116 2.517849 8.239427 9.421046 8.532322 0.000000 5.465831 7.826764 5.613187 6.852094 8.765351 8.445431 8.075678 4.740347 6.069695 7.225497 8.438491 8.981821 5.410740 5.370107 6.772242 7.408558 4.281511 7.602448 6.365878 2.819325 7.017539 4.669051 2.195671 1.105531 7.509907 6.993716 4.729078 8.276561 5.870462 3.145925 2.614995 7.664245 6.391337 5.305053 3.106236 2.539549 7.725348 9.326773 8.665664 1.785973 0.000000 5.679918 8.555372 5.022116 7.063755 8.441144 7.551629 6.776891 5.578822 6.723312 8.194738 8.889788 9.828972 5.800168 5.220020 6.650274 7.003101 4.266938 6.872623 5.481353 2.822721 5.869961 5.139479 2.199555 1.106156 7.376122 6.584480 4.405633 7.577283 4.899824 2.603593 3.170313 6.630071 5.119276 5.892475 2.548050 3.104567 7.922506 8.859264 7.599474 1.787636 1.785158 0.000000 5.186904 3.514919 4.689576 3.141890 4.272403 5.050067 6.717174 3.247465 2.041204 4.317616 3.464035 4.792966 1.029418 3.724521 3.630212 3.516840 2.664170 4.636107 4.664180 3.804515 6.156052 2.134048 3.837358 5.364132 4.719847 2.622949 2.215394 5.552827 4.103646 4.572584 4.423293 6.804596 6.483257 4.685095 3.614709 3.463270 3.328550 4.695441 5.841422 5.748769 5.852109 5.950910 0.000000 6.796324 9.924225 4.179892 7.086366 5.982267 3.312920 0.988173 8.190358 8.775021 10.252223 9.156470 11.398207 7.451732 5.408945 5.806514 4.982870 5.731392 3.632845 2.944818 5.949333 2.046885 7.141050 6.409293 7.043908 6.103168 5.009270 5.087979 4.043953 2.885387 5.190244 6.874437 2.857410 2.285805 7.747612 5.729696 7.300386 7.524638 5.753836 2.513658 7.605653 7.862002 6.428041 6.833872 0.000000 4.434518 2.316323 5.880899 3.145064 5.898145 7.718164 9.162748 1.663449 2.601386 1.039027 3.198518 3.524574 2.875767 4.424544 4.402206 5.439199 3.927001 6.720921 6.709920 4.703549 8.127248 2.514301 5.268390 6.425853 5.013693 5.263091 4.614514 7.173919 6.641830 5.657425 4.370405 8.392275 8.351870 3.131958 5.848213 4.635535 3.487942 6.754254 8.522785 7.029859 6.225780 7.185231 3.814795 9.500931 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2718867 0.1350755 0.1114635</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= 284 284 284 285 285 MxSgAt= 45 MxSgA2= 45.</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 18915 NPrTT= 94093 LenC2= 16020 LenP2D= 48395.</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= 298 RedAO= T EigKep= 1.54D-03 NBF= 298</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298</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= 283 284 284 284 285 MxSgAt= 45 MxSgA2= 45.</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">-2032.10041684709</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2032.00264743714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.097769409946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2032.59448464760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.591837210459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2032.52799001698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.066494630616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2032.82200964718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.294019630195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2032.88691166185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064902014668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2032.89300861569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006096953845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2032.89491869524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001910079546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2032.89500422678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085531538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2032.89501603198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011805208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2032.89494942011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000066611875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2032.89495053792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001117813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2032.89495017479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000363128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2032.89495145862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001283823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2032.89495154495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000086334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2032.89495154693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2032.89495154709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2032.89495154719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2032.89495154719</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">-2032.89495155</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.027959576962e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.061166521776e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.641737378650e+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=      288628 IEndB=      288628 NGot=   402653184 MDV=   402470299</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402470299 LenY=   402381054</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">2.64500514e+00 -1.11468997e+00 -1.66203363e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="45">16 16 8 8 8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005666577 -0.010356286 0.037527406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032663227 -0.095813520 0.068049922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017787700 -0.004751913 0.005271061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016842715 0.028278863 -0.007139955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009773375 0.024125985 0.001479838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007771661 0.014104242 -0.025711154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018542022 0.012963901 -0.020611442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037503092 -0.022082390 0.050471559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003337495 -0.040535811 -0.019033570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020729485 -0.014295802 0.064691288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.120079935 0.155382062 -0.012884389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.187664241 0.008584390 -0.092733819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030597458 -0.021268183 -0.000085709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007273286 0.012655591 0.003695069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007567198 0.000851747 -0.003929317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009755106 -0.006978552 0.013475502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001705385 0.000890301 -0.007677538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003987910 -0.011029097 -0.003785381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005466256 0.000236522 0.013199737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006330422 -0.005632039 0.004899649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004842168 0.000372854 0.007931613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025356426 0.016698259 -0.059439980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001353719 0.000673908 -0.000788376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000934503 -0.006387283 -0.002999831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008686618 -0.006908837 -0.007894975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005084038 -0.006843452 0.002311617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006575340 -0.003546539 0.005747379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005034298 -0.006156846 0.004972719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003459005 0.004328396 -0.004048546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002667479 0.000747647 -0.002335671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000213936 0.002997649 -0.003439227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007224630 -0.004339347 0.000944627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002731303 -0.002597944 0.002760026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006509032 -0.000104154 -0.000620981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001258537 0.001350036 -0.001175976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001504476 -0.000502689 0.000103970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003317775 -0.012155532 0.007172935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000783021 0.001527589 -0.002099395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002363010 -0.001709179 0.001487482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000906615 -0.003637529 -0.004704582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002541855 -0.001316975 0.004623175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006184870 0.001612355 0.000739410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010585600 0.005418899 -0.004251914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001058455 -0.003689523 -0.005267192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006217440 -0.001161778 -0.008897063</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.187664241</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.030160806</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">-2033.02706967305</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.02708952190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019848851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.02702016028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000069361616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.02708723143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067071150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.02709217060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004939162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.02709273156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000560967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.02709276235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.02709277666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.02709277883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.02709277886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.02709277888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-2033.02709278</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">2.025425253036e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.040760936717e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.541574974216e+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=      288628 IEndB=      288628 NGot=   402653184 MDV=   402470299</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402470299 LenY=   402381054</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="298">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="298">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="298">-88.316722 -88.088060 -18.859104 -18.815794 -18.814265 -18.808915 -18.806089 -18.805649 -18.802894 -18.786742 -18.785428 -18.782321 -14.136284 -10.065507 -10.029364 -9.994917 -9.988442 -9.985027 -9.984644 -9.983081 -9.966440 -9.920381 -9.915943 -9.898645 -7.907251 -7.690477 -5.927446 -5.926713 -5.922793 -5.713672 -5.709219 -5.698884 -1.060350 -1.012818 -0.995673 -0.991565 -0.977356 -0.968698 -0.955306 -0.940945 -0.925028 -0.916570 -0.817696 -0.777884 -0.748829 -0.739988 -0.701988 -0.684636 -0.648734 -0.637317 -0.617492 -0.601819 -0.595977 -0.585638 -0.551080 -0.546895 -0.523050 -0.520395 -0.502683 -0.499960 -0.489390 -0.487767 -0.471210 -0.461018 -0.443286 -0.441338 -0.433450 -0.430134 -0.428694 -0.424059 -0.421931 -0.412349 -0.404970 -0.392636 -0.384405 -0.378980 -0.377107 -0.371042 -0.362979 -0.353917 -0.347331 -0.337457 -0.325808 -0.321561 -0.319944 -0.316640 -0.312420 -0.306434 -0.300662 -0.297348 -0.293765 -0.291664 -0.289354 -0.279191 -0.273533 -0.268039 -0.263254 -0.261695 -0.258690 -0.248002 -0.243270 -0.241019 -0.214564 -0.187611 -0.102540 -0.076705 -0.040286 -0.033399 -0.028244 -0.006389 0.005696 0.014114 0.025363 0.031954 0.046312 0.056726 0.062215 0.067242 0.074572 0.078004 0.088159 0.090861 0.100052 0.111290 0.114740 0.118668 0.123515 0.124658 0.126610 0.133317 0.139026 0.141986 0.145990 0.155060 0.157241 0.161728 0.167224 0.171003 0.177937 0.188954 0.192771 0.195491 0.205608 0.219269 0.225845 0.230093 0.239813 0.244332 0.255294 0.265050 0.271902 0.276954 0.290325 0.300055 0.307156 0.320058 0.323774 0.330316 0.336577 0.345421 0.353250 0.359227 0.364060 0.376822 0.384473 0.386177 0.392512 0.395736 0.412036 0.416912 0.424536 0.430236 0.440061 0.444025 0.453808 0.462265 0.467363 0.468191 0.479589 0.493854 0.503093 0.514363 0.521897 0.532745 0.543516 0.549629 0.562591 0.579643 0.585413 0.597729 0.608651 0.616665 0.621163 0.630066 0.647149 0.648849 0.654401 0.663960 0.678144 0.708070 0.720237 0.730654 0.742442 0.744951 0.750825 0.758621 0.777841 0.782527 0.791330 0.802462 0.815116 0.822148 0.823410 0.836682 0.849337 0.855084 0.863721 0.870163 0.874277 0.893841 0.906894 0.917582 0.926895 0.940406 0.949898 0.956230 0.976455 0.979294 1.003032 1.008200 1.023428 1.035583 1.043776 1.052909 1.062482 1.069818 1.090399 1.091481 1.103944 1.119874 1.126115 1.127670 1.138836 1.172887 1.178221 1.192758 1.203613 1.212117 1.239361 1.269768 1.296699 1.351671 1.372391 1.389712 1.413815 1.428564 1.465774 1.481699 1.514282 1.577755 1.644864 1.690845 1.736266 1.753060 1.796337 1.839371 4.986800 5.016769 5.067366 5.155769 5.158514 5.195568 7.118215 7.445504 22.366221 22.415833 22.505649 22.536725 22.555528 22.572941 22.617731 22.625037 22.644955 22.654381 22.661148 31.395134 41.362444 41.380557 41.399219 41.418693 41.467286 41.476393 41.524883 41.537517 41.559331 41.565178 191.311987 191.682402</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="298">121.098330 121.095863 29.118948 29.119321 29.116603 29.117985 29.118639 29.117298 29.116472 29.116903 29.117843 29.117930 22.045065 15.956705 15.960992 15.957877 15.958506 15.957604 15.957030 15.957736 15.955992 15.956946 15.958489 15.957542 18.407397 18.390664 17.469537 17.473987 17.480622 17.451581 17.457220 17.472426 2.408120 2.642351 2.565655 2.457525 2.543530 2.463482 2.554347 2.678696 2.785572 2.897628 2.127158 1.787018 1.824074 1.563447 1.629955 1.903956 1.877625 2.851150 1.780470 1.856237 1.728167 1.704400 1.410900 1.283034 1.501630 1.886659 1.540909 1.647575 1.631409 1.499256 2.175123 1.651652 1.983858 1.706514 1.793095 1.697288 1.646403 1.816432 1.985729 1.582478 1.505845 1.589512 1.518524 1.490916 1.651363 2.150783 1.387690 1.865519 1.603193 1.782914 2.146930 1.558082 2.086733 1.758031 1.811544 1.268047 1.908694 2.272557 2.093625 2.309179 2.344213 2.354443 2.299616 2.359052 2.377875 2.334679 2.402699 2.227214 2.318062 2.407393 1.901135 3.126050 3.315055 2.436779 2.892172 2.199336 2.089212 2.017550 2.050255 2.241393 1.869385 2.534445 1.674058 2.085976 2.198351 1.506307 1.949377 1.405952 1.462776 1.664820 1.534248 1.714473 1.595001 1.376026 1.636978 1.663613 1.820950 1.880125 1.571571 1.620619 1.842486 1.966293 1.673740 1.264435 1.700607 1.470866 1.535275 2.086059 2.127607 1.785768 1.717586 2.071922 1.838270 2.047930 1.861474 1.702290 1.293624 1.716391 1.735752 1.551369 2.196174 1.902580 1.848164 1.382479 2.179264 2.000621 1.879533 1.609825 2.320845 2.087540 2.138515 2.099874 2.247685 2.381824 2.286886 2.576162 2.298187 2.216261 2.452246 2.518029 2.339484 2.125603 2.556384 2.487855 2.360311 2.332252 2.436237 2.253302 2.372812 2.213368 2.270531 2.247272 2.290546 2.175395 2.300670 2.431086 2.460924 2.350286 2.353365 2.352073 2.436755 2.445455 2.501922 2.481246 2.474309 2.544961 2.658007 2.491286 2.565872 2.658717 2.566564 2.688863 2.803434 2.640379 2.713367 2.812823 2.794456 2.835677 2.888165 2.778210 2.733828 2.683287 2.828521 2.756776 2.918032 2.810523 3.044085 2.917276 2.844257 2.955712 2.897269 2.914839 2.874069 2.941379 2.969042 2.916604 2.986910 2.822515 2.982955 2.773469 3.016494 2.696689 2.914455 2.620470 3.007524 2.722901 2.779914 2.996823 3.018181 2.824171 3.004576 3.023829 3.056955 2.801381 2.728172 3.205220 2.899204 3.054959 3.197516 3.472015 3.990872 3.624401 4.432410 3.392517 3.886833 3.372522 4.597717 4.697081 5.110448 4.672013 5.120565 5.260133 5.325179 5.220255 13.804029 13.855395 13.879848 13.867605 13.848289 13.904081 29.588224 29.711091 57.416482 57.413325 57.410496 57.409647 57.403402 57.386935 57.397003 57.379246 57.395753 57.387967 57.377774 80.071746 105.856426 105.856185 105.852055 105.852055 105.848522 105.848310 105.843206 105.842893 105.841338 105.841105 495.067321 495.229908</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.025425253036D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT21436.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-17T13:05:39.000+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="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">S S O O O O O O O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">0.087460 1.355449 -0.200841 -0.484397 -0.431611 -0.455720 -0.436803 -0.258484 -0.347945 -0.595574 -0.531211 -0.475434 -0.318542 -0.363781 -0.033369 -0.237013 -0.191901 -0.141633 -0.070164 -0.387447 -0.439738 0.321804 -0.374433 -0.705676 0.292358 0.265508 0.235116 0.249831 0.220846 0.239606 0.245700 0.243439 0.234133 0.140695 0.189712 0.208338 0.429217 0.364440 0.366078 0.223401 0.226386 0.214783 0.327275 0.357417 0.442726</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="98">-18.80891 -18.80609 -18.80565 -18.80289 -18.78674 -18.78543 -18.78232 -14.13628 -10.06551 -10.02936 -9.99492 -9.98844 -9.98503 -9.98464 -9.98308 -9.96644 -9.92038 -9.91594 -9.89864 -7.90725 -7.69048 -5.92745 -5.92671 -5.92279 -5.71367 -5.70922 -5.69888 -1.06035 -1.01282 -0.99567 -0.99157 -0.97736 -0.96870 -0.95531 -0.94095 -0.92503 -0.91657 -0.81770 -0.77788 -0.74883 -0.73999 -0.70199 -0.68464 -0.64873 -0.63732 -0.61749 -0.60182 -0.59598 -0.58564 -0.55108 -0.54689 -0.52305 -0.52040 -0.50268 -0.49996 -0.48939 -0.48777 -0.47121 -0.46102 -0.44329 -0.44134 -0.43345 -0.43013 -0.42869 -0.42406 -0.42193 -0.41235 -0.40497 -0.39264 -0.38441 -0.37898 -0.37711 -0.37104 -0.36298 -0.35392 -0.34733 -0.33746 -0.32581 -0.32156 -0.31994 -0.31664 -0.31242 -0.30643 -0.30066 -0.29735 -0.29376 -0.29166 -0.28935 -0.27919 -0.27353 -0.26804 -0.26325 -0.26170 -0.25869 -0.24800 -0.24327 -0.24102 -0.21456</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="195">-0.18761 -0.10254 -0.07671 -0.04029 -0.03340 -0.02824 -0.00639 0.00570 0.01411 0.02536 0.03195 0.04631 0.05673 0.06221 0.06724 0.07457 0.07800 0.08816 0.09086 0.10005 0.11129 0.11474 0.11867 0.12352 0.12466 0.12661 0.13332 0.13903 0.14199 0.14599 0.15506 0.15724 0.16173 0.16722 0.17100 0.17794 0.18895 0.19277 0.19549 0.20561 0.21927 0.22585 0.23009 0.23981 0.24433 0.25529 0.26505 0.27190 0.27695 0.29032 0.30005 0.30716 0.32006 0.32377 0.33032 0.33658 0.34542 0.35325 0.35923 0.36406 0.37682 0.38447 0.38618 0.39251 0.39574 0.41204 0.41691 0.42454 0.43024 0.44006 0.44403 0.45381 0.46226 0.46736 0.46819 0.47959 0.49385 0.50309 0.51436 0.52190 0.53274 0.54352 0.54963 0.56259 0.57964 0.58541 0.59773 0.60865 0.61666 0.62116 0.63007 0.64715 0.64885 0.65440 0.66396 0.67814 0.70807 0.72024 0.73065 0.74244 0.74495 0.75082 0.75862 0.77784 0.78253 0.79133 0.80246 0.81512 0.82215 0.82341 0.83668 0.84934 0.85508 0.86372 0.87016 0.87428 0.89384 0.90689 0.91758 0.92690 0.94041 0.94990 0.95623 0.97646 0.97929 1.00303 1.00820 1.02343 1.03558 1.04378 1.05291 1.06248 1.06982 1.09040 1.09148 1.10394 1.11987 1.12611 1.12767 1.13884 1.17289 1.17822 1.19276 1.20361 1.21212 1.23936 1.26977 1.29670 1.35167 1.37239 1.38971 1.41381 1.42856 1.46577 1.48170 1.51428 1.57776 1.64486 1.69085 1.73627 1.75306 1.79634 1.83937 4.98680 5.01677 5.06737 5.15577 5.15851 5.19557 7.11821 7.44550 22.36622 22.41583 22.50565 22.53672 22.55553 22.57294 22.61773 22.62504 22.64495 22.65438 22.66115 31.39513 41.36244 41.38056 41.39922 41.41869 41.46729 41.47639 41.52488 41.53752 41.55933 41.56518 191.31199 191.68240</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="298">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="298">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="298">-88.31672 -88.08806 -18.85910 -18.81579 -18.81426 -18.80891 -18.80609 -18.80565 -18.80289 -18.78674 -18.78543 -18.78232 -14.13628 -10.06551 -10.02936 -9.99492 -9.98844 -9.98503 -9.98464 -9.98308 -9.96644 -9.92038 -9.91594 -9.89864 -7.90725 -7.69048 -5.92745 -5.92671 -5.92279 -5.71367 -5.70922 -5.69888 -1.06035 -1.01282 -0.99567 -0.99157 -0.97736 -0.96870 -0.95531 -0.94095 -0.92503 -0.91657 -0.81770 -0.77788 -0.74883 -0.73999 -0.70199 -0.68464 -0.64873 -0.63732 -0.61749 -0.60182 -0.59598 -0.58564 -0.55108 -0.54689 -0.52305 -0.52040 -0.50268 -0.49996 -0.48939 -0.48777 -0.47121 -0.46102 -0.44329 -0.44134 -0.43345 -0.43013 -0.42869 -0.42406 -0.42193 -0.41235 -0.40497 -0.39264 -0.38441 -0.37898 -0.37711 -0.37104 -0.36298 -0.35392 -0.34733 -0.33746 -0.32581 -0.32156 -0.31994 -0.31664 -0.31242 -0.30643 -0.30066 -0.29735 -0.29376 -0.29166 -0.28935 -0.27919 -0.27353 -0.26804 -0.26325 -0.26170 -0.25869 -0.24800 -0.24327 -0.24102 -0.21456 -0.18761 -0.10254 -0.07671 -0.04029 -0.03340 -0.02824 -0.00639 0.00570 0.01411 0.02536 0.03195 0.04631 0.05673 0.06221 0.06724 0.07457 0.07800 0.08816 0.09086 0.10005 0.11129 0.11474 0.11867 0.12352 0.12466 0.12661 0.13332 0.13903 0.14199 0.14599 0.15506 0.15724 0.16173 0.16722 0.17100 0.17794 0.18895 0.19277 0.19549 0.20561 0.21927 0.22585 0.23009 0.23981 0.24433 0.25529 0.26505 0.27190 0.27695 0.29032 0.30005 0.30716 0.32006 0.32377 0.33032 0.33658 0.34542 0.35325 0.35923 0.36406 0.37682 0.38447 0.38618 0.39251 0.39574 0.41204 0.41691 0.42454 0.43024 0.44006 0.44403 0.45381 0.46226 0.46736 0.46819 0.47959 0.49385 0.50309 0.51436 0.52190 0.53274 0.54352 0.54963 0.56259 0.57964 0.58541 0.59773 0.60865 0.61666 0.62116 0.63007 0.64715 0.64885 0.65440 0.66396 0.67814 0.70807 0.72024 0.73065 0.74244 0.74495 0.75082 0.75862 0.77784 0.78253 0.79133 0.80246 0.81512 0.82215 0.82341 0.83668 0.84934 0.85508 0.86372 0.87016 0.87428 0.89384 0.90689 0.91758 0.92690 0.94041 0.94990 0.95623 0.97646 0.97929 1.00303 1.00820 1.02343 1.03558 1.04378 1.05291 1.06248 1.06982 1.09040 1.09148 1.10394 1.11987 1.12611 1.12767 1.13884 1.17289 1.17822 1.19276 1.20361 1.21212 1.23936 1.26977 1.29670 1.35167 1.37239 1.38971 1.41381 1.42856 1.46577 1.48170 1.51428 1.57776 1.64486 1.69085 1.73627 1.75306 1.79634 1.83937 4.98680 5.01677 5.06737 5.15577 5.15851 5.19557 7.11821 7.44550 22.36622 22.41583 22.50565 22.53672 22.55553 22.57294 22.61773 22.62504 22.64495 22.65438 22.66115 31.39513 41.36244 41.38056 41.39922 41.41869 41.46729 41.47639 41.52488 41.53752 41.55933 41.56518 191.31199 191.68240</array>
                        <matrix cols="298"
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                        x3="0.53613521"
                        y3="1.52132088"
                        z3="-1.33244641"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.53923085"
                        y3="-0.72599554"
                        z3="-1.01173602"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.83157674"
                        y3="2.59017287"
                        z3="0.41359718"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.64274961"
                        y3="-0.02758632"
                        z3="-1.22089936"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.79525624"
                        y3="-2.49736157"
                        z3="0.36291815"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.2421977"
                        y3="-2.95085797"
                        z3="1.08902656"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.71498114"
                        y3="1.00021177"
                        z3="0.83985175"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.76892744"
                        y3="-0.59987578"
                        z3="0.02813323"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.71932854"
                        y3="-0.88080247"
                        z3="2.66268233"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.84181032"
                        y3="-2.98499186"
                        z3="-1.955149"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.69945039"
                        y3="-3.46817119"
                        z3="-1.21378385"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.53453043"
                        y3="2.10735556"
                        z3="0.52802104"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.84036104"
                        y3="3.90656479"
                        z3="-1.15657044"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.8344474"
                        y3="2.44016766"
                        z3="-1.7899055"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.7031128"
                        y3="-5.49649724"
                        z3="-1.7219877"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.476957"
                        y3="-5.33569399"
                        z3="0.04229553"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.02780338"
                        y3="-4.86106773"
                        z3="-0.70362351"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.3999788"
                        y3="-0.1497024"
                        z3="-1.91468845"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.40478396"
                        y3="0.47962846"
                        z3="-1.88374055"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.49603886"
                        y3="-0.69095421"
                        z3="1.22636849"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a38" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a39" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a44" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a45" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">370.2483999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H20NO7S.HO3S/c1-2-3-5(10(17)12-18)11(20)9(16)8(15)7(14)6(4-13)19-11;1-4(2)3/h5-9,12-16,20H,2-4H2,1H3;1H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,20,21,17,19,18,16,15,22,14,13,7,6,5,4,8,9,3,1;10,11,12,2/E:;(2,3)/CRV:10.3,17.1,18.1;2.1,3.1,4.3/rA:45SS3OOOOOO1O1OO1O1NCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s2;s2;s9;s1s3;s4s14;s5s15;s14;s6s16;s3s18;s17;s7s19;s8s13s17;s20;s23;s15;s16;s17;s18;s19;s20;s20;s21;s21;s1;s23;s23;s4;s5;s6;s24;s24;s24;s13;s7;s10;/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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000182241</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-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">129</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H21NO10S2)]</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="0.63797"
                        y3="-0.63704"
                        z3="2.83013"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-4.39094"
                        y3="0.78231"
                        z3="-0.32089"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.34762"
                        y3="-0.11405"
                        z3="0.90424"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.07841"
                        y3="1.28715"
                        z3="0.86084"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.40644"
                        y3="3.41769"
                        z3="-0.41004"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.84594"
                        y3="2.5773"
                        z3="-1.71775"/>
                  <atom elementType="O"
                        id="a7"
                        x3="5.15327"
                        y3="1.13268"
                        z3="-1.18606"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-2.01814"
                        y3="-1.4226"
                        z3="1.00826"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-3.26543"
                        y3="-0.76851"
                        z3="-1.36361"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-4.34188"
                        y3="-0.08781"
                        z3="1.24493"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-3.46423"
                        y3="2.11788"
                        z3="-0.30333"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-5.92973"
                        y3="0.9081"
                        z3="-0.75928"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-1.92805"
                        y3="-0.64651"
                        z3="-1.18391"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.88061"
                        y3="-0.07246"
                        z3="1.02895"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.36788"
                        y3="1.38622"
                        z3="0.85913"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.90613"
                        y3="2.04586"
                        z3="-0.42154"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.21516"
                        y3="-1.06243"
                        z3="-0.0026"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.43614"
                        y3="1.99426"
                        z3="-0.43784"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.9225"
                        y3="0.53171"
                        z3="-0.30024"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.70492"
                        y3="-2.52892"
                        z3="0.17889"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.44435"
                        y3="0.4515"
                        z3="-0.07639"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.30898"
                        y3="-1.02172"
                        z3="0.03094"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.39427"
                        y3="-3.42698"
                        z3="-1.03981"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.9310"
                        y3="-4.86148"
                        z3="-0.84718"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.71806"
                        y3="1.9789"
                        z3="1.72673"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.53614"
                        y3="1.52132"
                        z3="-1.33245"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.53923"
                        y3="-0.7260"
                        z3="-1.01174"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.83158"
                        y3="2.59017"
                        z3="0.4136"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.64275"
                        y3="-0.02759"
                        z3="-1.2209"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.79526"
                        y3="-2.49736"
                        z3="0.36292"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.2422"
                        y3="-2.95086"
                        z3="1.08903"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.71498"
                        y3="1.00021"
                        z3="0.83985"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.76893"
                        y3="-0.59988"
                        z3="0.02813"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.71933"
                        y3="-0.8808"
                        z3="2.66268"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.84181"
                        y3="-2.98499"
                        z3="-1.95515"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.69945"
                        y3="-3.46817"
                        z3="-1.21378"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.53453"
                        y3="2.10736"
                        z3="0.52802"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.84036"
                        y3="3.90657"
                        z3="-1.15657"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.83445"
                        y3="2.44017"
                        z3="-1.78991"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.70311"
                        y3="-5.4965"
                        z3="-1.72199"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.47696"
                        y3="-5.33569"
                        z3="0.0423"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.0278"
                        y3="-4.86107"
                        z3="-0.70362"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.39998"
                        y3="-0.1497"
                        z3="-1.91469"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.40478"
                        y3="0.47963"
                        z3="-1.88374"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.49604"
                        y3="-0.69095"
                        z3="1.22637"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a38" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a39" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a44" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a45" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
               </bondArray>
               <formula concise="C 11 H 21 N 1 O 10 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">370.2483999999999</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/C11H20NO7S.HO3S/c1-2-3-5(10(17)12-18)11(20)9(16)8(15)7(14)6(4-13)19-11;1-4(2)3/h5-9,12-16,20H,2-4H2,1H3;1H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,20,21,17,19,18,16,15,22,14,13,7,6,5,4,8,9,3,1;10,11,12,2/E:;(2,3)/CRV:10.3,17.1,18.1;2.1,3.1,4.3/rA:45SS3OOOOOO1O1OO1O1NCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s2;s2;s9;s1s3;s4s14;s5s15;s14;s6s16;s3s18;s17;s7s19;s8s13s17;s20;s23;s15;s16;s17;s18;s19;s20;s20;s21;s21;s1;s23;s23;s4;s5;s6;s24;s24;s24;s13;s7;s10;/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-16094.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=000182241-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">000182241</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">32 32 16 16 16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">31.9720718 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000350 0.000083 0.089088 0.020198</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">-2.634474e-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">2807.5820251871</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">298</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">684</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">298</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">103</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">103</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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="0.637967"
                                 y3="-0.637036"
                                 z3="2.830125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-4.390936"
                                 y3="0.782308"
                                 z3="-0.320891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.347623"
                                 y3="-0.114053"
                                 z3="0.904236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.07841"
                                 y3="1.287147"
                                 z3="0.860835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.406435"
                                 y3="3.417694"
                                 z3="-0.410036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.845944"
                                 y3="2.577299"
                                 z3="-1.717751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.153267"
                                 y3="1.132677"
                                 z3="-1.186064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.01814"
                                 y3="-1.422602"
                                 z3="1.008261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.26543"
                                 y3="-0.768511"
                                 z3="-1.363614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-4.341883"
                                 y3="-0.087812"
                                 z3="1.244929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-3.464228"
                                 y3="2.117879"
                                 z3="-0.303326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-5.929726"
                                 y3="0.908102"
                                 z3="-0.759281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-1.928045"
                                 y3="-0.646506"
                                 z3="-1.183913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.880612"
                                 y3="-0.072461"
                                 z3="1.028948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.367882"
                                 y3="1.386222"
                                 z3="0.859125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.906133"
                                 y3="2.045864"
                                 z3="-0.421537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.215156"
                                 y3="-1.062431"
                                 z3="-0.002604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.436143"
                                 y3="1.994263"
                                 z3="-0.437844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.922497"
                                 y3="0.531709"
                                 z3="-0.300235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.704917"
                                 y3="-2.528922"
                                 z3="0.178888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.444351"
                                 y3="0.451495"
                                 z3="-0.07639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.308975"
                                 y3="-1.021722"
                                 z3="0.030938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.394274"
                                 y3="-3.426981"
                                 z3="-1.039808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.931002"
                                 y3="-4.861482"
                                 z3="-0.847179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.718062"
                                 y3="1.978898"
                                 z3="1.726729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.536135"
                                 y3="1.521321"
                                 z3="-1.332446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.539231"
                                 y3="-0.725996"
                                 z3="-1.011736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.831577"
                                 y3="2.590173"
                                 z3="0.413597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.64275"
                                 y3="-0.027586"
                                 z3="-1.220899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.795256"
                                 y3="-2.497362"
                                 z3="0.362918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.242198"
                                 y3="-2.950858"
                                 z3="1.089027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.714981"
                                 y3="1.000212"
                                 z3="0.839852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.768927"
                                 y3="-0.599876"
                                 z3="0.028133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.719329"
                                 y3="-0.880802"
                                 z3="2.662682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.84181"
                                 y3="-2.984992"
                                 z3="-1.955149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.69945"
                                 y3="-3.468171"
                                 z3="-1.213784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.53453"
                                 y3="2.107356"
                                 z3="0.528021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.840361"
                                 y3="3.906565"
                                 z3="-1.15657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.834447"
                                 y3="2.440168"
                                 z3="-1.789906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.703113"
                                 y3="-5.496497"
                                 z3="-1.721988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.476957"
                                 y3="-5.335694"
                                 z3="0.042296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.027803"
                                 y3="-4.861068"
                                 z3="-0.703624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.399979"
                                 y3="-0.149702"
                                 z3="-1.914688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.404784"
                                 y3="0.479628"
                                 z3="-1.883741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.496039"
                                 y3="-0.690954"
                                 z3="1.226368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a38" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a39" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a44" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a45" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a43" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 21 N 1 O 10 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">370.2483999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H20NO7S.HO3S/c1-2-3-5(10(17)12-18)11(20)9(16)8(15)7(14)6(4-13)19-11;1-4(2)3/h5-9,12-16,20H,2-4H2,1H3;1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,20,21,17,19,18,16,15,22,14,13,7,6,5,4,8,9,3,1;10,11,12,2/E:;(2,3)/CRV:10.3,17.1,18.1;2.1,3.1,4.3/rA:45SS3OOOOOO1O1OO1O1NCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s2;s2;s9;s1s3;s4s14;s5s15;s14;s6s16;s3s18;s17;s7s19;s8s13s17;s20;s23;s15;s16;s17;s18;s19;s20;s20;s21;s21;s1;s23;s23;s4;s5;s6;s24;s24;s24;s13;s7;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 6.101910 0.000000 2.627829 6.907429 0.000000 3.244462 3.553050 3.701749 0.000000 5.195487 5.474301 4.238957 2.891212 0.000000 5.990850 7.585884 3.790319 4.869718 2.892678 0.000000 6.296792 9.589739 3.714206 6.561056 5.325029 2.773691 0.000000 3.315299 3.501205 4.558838 2.871858 5.596302 6.862191 7.922979 0.000000 5.730728 2.181530 6.089156 3.735901 5.649444 6.976299 8.632526 2.758507 0.000000 5.254845 1.792012 6.698227 3.562064 6.129764 8.218585 9.877105 2.690252 2.902860 0.000000 5.851160 1.625683 6.341714 2.781639 4.084475 6.483050 8.718433 4.043073 3.081392 2.834157 0.000000 7.642374 1.604956 8.504504 5.128715 6.823999 8.984279 11.093481 4.884352 3.205421 2.744075 2.783907 0.000000 4.764138 2.975256 4.788028 2.939709 4.750411 5.785229 7.301402 2.327245 1.354908 3.469586 3.282852 4.313997 0.000000 1.903119 5.508349 1.472890 2.390515 3.804826 4.292798 4.961272 3.197823 4.837200 5.226982 5.044817 7.109147 3.621441 0.000000 2.837492 4.939990 2.484398 1.449682 2.395649 3.768255 5.210278 3.688473 4.773301 4.950102 4.070833 6.519793 3.684734 1.555470 0.000000 4.224118 5.446618 2.915615 2.481641 1.460051 2.392793 4.410959 4.756674 5.119585 5.905197 4.372552 6.938122 3.982793 2.567462 1.537835 0.000000 2.895528 4.971967 2.503836 2.817686 4.502678 4.807329 5.532090 2.477737 3.748762 4.824192 4.872645 6.497318 2.482296 1.577014 2.600347 3.211612 0.000000 4.564734 6.934805 2.500802 3.812960 2.479243 1.464933 2.947020 5.797139 6.402961 7.287551 5.903199 8.442205 5.155232 2.973635 2.515859 1.530967 3.803366 0.000000 4.047740 7.317754 1.482646 4.233914 3.830344 2.489910 2.474306 5.471872 6.411847 7.452688 6.580745 8.872105 5.069205 2.510188 2.932638 2.524501 3.155877 1.547430 0.000000 3.257725 6.097683 3.009353 4.267047 5.983157 5.852754 5.920998 3.053988 4.608906 5.706632 6.261554 7.530723 3.511866 2.605316 3.988066 4.618405 1.556728 4.882285 3.809814 0.000000 4.911343 8.844858 2.382801 5.663709 5.021396 3.125382 1.482548 6.815607 7.911137 8.901384 8.085416 10.406551 6.560461 3.767829 4.285616 3.896168 4.492606 2.558062 1.540318 4.788676 0.000000 3.431328 3.588425 3.867457 2.464298 4.779697 5.768381 6.919762 1.272313 2.415907 3.397719 3.822819 5.069517 1.414177 2.586776 3.048924 3.810711 1.525043 4.831338 4.519754 2.519782 5.939920 0.000000 4.776982 6.413516 4.309335 5.291904 6.873597 6.520864 6.592411 3.745913 4.534947 6.229065 6.795286 7.672328 3.625600 3.971030 5.174318 5.531391 2.588237 5.824215 4.755009 1.545390 5.689804 3.135734 0.000000 5.608420 7.775112 5.254746 6.690343 8.307287 7.730483 7.339776 4.895507 5.884654 7.414051 8.265912 8.964676 5.104269 5.143648 6.500952 6.920493 3.957086 7.030949 5.775094 2.558274 6.416032 4.531263 1.543689 0.000000 2.840248 5.632622 2.777122 2.110830 2.594804 4.092726 5.373220 4.424161 5.741662 5.486936 4.651020 7.177739 4.729320 2.172877 1.107532 2.157522 3.534571 2.763587 3.326030 4.766175 4.412417 3.998538 6.081290 7.311713 0.000000 4.689976 5.083838 3.310390 2.733510 2.112793 2.568807 4.635772 4.546418 4.438040 5.746932 4.173473 6.520116 3.285380 2.869667 2.202168 1.114360 2.923573 2.152677 2.781998 4.326325 4.242211 3.424955 4.958977 6.413391 3.098552 0.000000 3.844159 5.201807 2.704756 3.189989 4.189253 4.090372 4.977387 3.332536 3.821135 5.415265 4.961568 6.676932 2.474553 2.169802 2.826826 2.857649 1.112007 3.365626 2.787115 2.166929 4.184653 2.142542 2.705018 4.157260 3.853261 2.270088 0.000000 4.589816 7.481480 2.790659 4.145588 2.691556 2.131435 3.173871 6.322637 7.184200 7.702029 6.354070 8.998080 5.973452 3.357758 2.778090 2.168192 4.512250 1.111948 2.180618 5.548234 2.723063 5.507848 6.652742 7.792875 2.562210 3.075738 4.275909 0.000000 4.560853 7.137134 2.147272 4.461969 4.186712 2.659619 2.765885 5.351553 5.956167 7.407363 6.537594 8.635737 4.612656 2.858138 3.391221 2.820286 2.906606 2.178012 1.112965 3.459954 2.187507 4.262808 4.079746 5.141624 4.052026 2.617132 2.226279 3.091908 0.000000 3.299582 7.035112 2.505653 4.777906 6.124881 5.584381 5.181965 4.014171 5.619642 6.651943 7.028976 8.516564 4.436364 2.675876 4.167234 4.695403 2.165491 4.607239 3.299351 1.106211 3.988290 3.453111 2.189653 2.792908 4.801795 4.539764 2.570021 5.192258 3.053934 0.000000 2.922641 6.114763 3.537573 4.444858 6.544663 6.724434 6.780110 2.729692 4.804325 5.406953 6.431822 7.510024 3.896954 2.948958 4.344987 5.262114 2.181409 5.621294 4.608940 1.104759 5.531030 2.692073 2.186723 2.806034 4.993556 5.094145 3.074320 6.153382 4.432147 1.773382 0.000000 4.823257 9.182186 2.617273 5.800530 5.096078 3.538621 2.077012 7.157745 8.465849 9.130973 8.333996 10.764548 7.137023 3.986072 4.364246 4.146301 5.021220 2.795308 2.175383 5.382590 1.101740 6.405514 6.465421 7.178024 4.209482 4.738479 4.883140 2.501376 3.097936 4.580970 5.973176 0.000000 4.991730 9.270132 2.620361 6.200451 5.946780 4.103708 2.150286 6.906650 8.155752 9.205958 8.676457 10.833060 6.805929 4.049542 4.899421 4.703543 4.577306 3.519740 2.190346 4.501125 1.105285 6.092524 5.317011 5.801476 5.093605 4.926173 4.357472 3.752109 2.531447 3.543339 5.209980 1.795015 0.000000 1.389141 5.014812 3.617490 2.841759 5.402408 6.622524 7.304405 2.171996 4.765113 3.970108 5.032272 6.485233 4.038834 2.425348 3.094227 4.551913 2.830194 5.276008 4.902750 3.303636 5.995091 2.700670 4.629425 5.557745 3.334664 4.827777 3.887066 5.451145 5.207087 3.771647 2.772374 6.032632 6.094319 0.000000 5.334163 6.651690 4.322713 5.465179 6.600857 5.917093 6.011269 4.404790 4.704479 6.745726 6.878210 7.901897 3.706133 4.170033 5.220370 5.259811 2.810937 5.443996 4.408535 2.186516 5.321417 3.524890 1.110627 2.181001 6.181565 4.559392 2.466707 6.375939 3.539599 2.553483 3.102855 6.220557 5.004441 5.309344 0.000000 5.114412 5.700079 5.002077 5.201990 7.020266 7.026486 7.444654 3.295570 3.727582 5.544314 6.298959 6.834773 3.077683 4.365466 5.385284 5.797425 2.844476 6.346039 5.472852 2.189514 6.566288 2.811755 1.108240 2.175796 6.350316 5.141574 3.015738 7.198615 4.796663 3.106770 2.541112 7.314365 6.298621 4.660672 1.777236 0.000000 4.189405 3.261205 4.488575 0.995768 2.522753 4.944986 6.972425 3.595151 3.852909 3.635100 2.101186 4.734248 3.266394 3.291723 2.061270 2.619595 3.659305 4.088023 4.799350 5.160629 6.233314 3.176334 6.066899 7.518958 2.554912 2.844719 3.833956 4.394212 5.006632 5.684906 5.390456 6.354478 6.878413 3.761704 6.143707 5.900656 0.000000 6.048058 6.150269 4.762786 3.822690 0.992270 2.470675 5.128010 6.423203 6.225490 6.969785 4.738872 7.415032 5.328722 4.539907 3.261655 2.001701 5.139401 2.592294 4.056877 6.573986 5.108135 5.506163 7.348029 8.773972 3.470486 2.410990 4.644597 2.857141 4.327850 6.650635 7.240494 5.238823 6.094683 6.319668 6.937672 7.533991 3.422734 0.000000 6.405572 8.518417 3.999136 5.700180 3.822416 1.000575 1.952804 7.550067 7.802922 9.080379 7.455498 9.937227 6.565143 4.794203 4.488345 3.256214 5.344335 1.995534 2.587081 6.193704 2.694984 6.461807 6.842578 7.914090 4.721371 3.454332 4.635579 2.425629 2.798878 5.759527 7.089123 3.124810 3.663385 7.182705 6.198027 7.469713 5.857428 3.393521 0.000000 6.658854 8.205839 6.210650 7.474130 9.015101 8.353318 8.002314 5.608574 6.183172 7.969219 8.795343 9.270396 5.543909 6.084351 7.358420 7.656344 4.780724 7.795121 6.579234 3.524179 7.216887 5.210073 2.200829 1.104748 8.232582 7.030604 4.825867 8.630487 5.824283 3.812403 3.820278 8.053902 6.600808 6.523290 2.526115 2.517848 8.239428 9.421046 8.532322 0.000000 5.465830 7.826764 5.613187 6.852094 8.765351 8.445432 8.075677 4.740347 6.069696 7.225497 8.438492 8.981821 5.410740 5.370106 6.772242 7.408558 4.281511 7.602448 6.365879 2.819325 7.017539 4.669051 2.195671 1.105531 7.509907 6.993717 4.729078 8.276561 5.870463 3.145924 2.614995 7.664245 6.391336 5.305053 3.106236 2.539550 7.725348 9.326773 8.665664 1.785974 0.000000 5.679918 8.555372 5.022116 7.063755 8.441145 7.551630 6.776891 5.578822 6.723312 8.194738 8.889789 9.828972 5.800168 5.220020 6.650275 7.003101 4.266938 6.872623 5.481354 2.822722 5.869962 5.139479 2.199555 1.106156 7.376122 6.584480 4.405633 7.577284 4.899825 2.603593 3.170313 6.630071 5.119276 5.892476 2.548049 3.104567 7.922506 8.859264 7.599475 1.787635 1.785158 0.000000 5.186904 3.514919 4.689576 3.141889 4.272403 5.050067 6.717174 3.247465 2.041204 4.317616 3.464035 4.792966 1.029417 3.724521 3.630211 3.516840 2.664170 4.636107 4.664180 3.804515 6.156052 2.134048 3.837358 5.364133 4.719847 2.622949 2.215394 5.552827 4.103646 4.572584 4.423293 6.804596 6.483256 4.685094 3.614709 3.463271 3.328550 4.695441 5.841422 5.748769 5.852110 5.950910 0.000000 6.796324 9.924225 4.179893 7.086366 5.982268 3.312920 0.988174 8.190357 8.775021 10.252223 9.156470 11.398207 7.451733 5.408946 5.806514 4.982870 5.731393 3.632846 2.944818 5.949333 2.046886 7.141051 6.409292 7.043908 6.103169 5.009271 5.087979 4.043953 2.885387 5.190245 6.874437 2.857410 2.285805 7.747612 5.729697 7.300386 7.524638 5.753836 2.513659 7.605652 7.862001 6.428041 6.833873 0.000000 4.434518 2.316323 5.880899 3.145064 5.898145 7.718164 9.162748 1.663450 2.601385 1.039027 3.198518 3.524573 2.875767 4.424543 4.402205 5.439199 3.927001 6.720921 6.709920 4.703549 8.127248 2.514301 5.268390 6.425853 5.013693 5.263090 4.614514 7.173919 6.641830 5.657425 4.370406 8.392275 8.351870 3.131958 5.848213 4.635535 3.487943 6.754253 8.522785 7.029859 6.225780 7.185231 3.814794 9.500931 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H21NO10S2</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="-0.776719"
                                 y3="0.998124"
                                 z3="2.74364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="4.136037"
                                 y3="-0.868835"
                                 z3="-0.356779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.543302"
                                 y3="0.356658"
                                 z3="0.907016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.836055"
                                 y3="-1.154111"
                                 z3="0.928872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.74125"
                                 y3="-3.342637"
                                 z3="-0.111114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.181572"
                                 y3="-2.546501"
                                 z3="-1.444749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.43103"
                                 y3="-0.984299"
                                 z3="-1.005624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.862027"
                                 y3="1.525464"
                                 z3="0.807111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.0365"
                                 y3="0.615632"
                                 z3="-1.517146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.148039"
                                 y3="0.14265"
                                 z3="1.122431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="3.169121"
                                 y3="-2.166052"
                                 z3="-0.198198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="5.660282"
                                 y3="-1.084743"
                                 z3="-0.810592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="1.700222"
                                 y3="0.554549"
                                 z3="-1.30173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.075905"
                                 y3="0.278654"
                                 z3="1.007348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.612301"
                                 y3="-1.205478"
                                 z3="0.963621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.198468"
                                 y3="-1.962036"
                                 z3="-0.240108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.40284"
                                 y3="1.147288"
                                 z3="-0.123772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.726146"
                                 y3="-1.862044"
                                 z3="-0.232258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.163976"
                                 y3="-0.377884"
                                 z3="-0.221457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.842996"
                                 y3="2.639511"
                                 z3="-0.069584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.677383"
                                 y3="-0.227612"
                                 z3="0.022669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.119675"
                                 y3="1.059913"
                                 z3="-0.115361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.531411"
                                 y3="3.411099"
                                 z3="-1.371811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.019245"
                                 y3="4.874046"
                                 z3="-1.30269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.961618"
                                 y3="-1.704112"
                                 z3="1.888807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.832395"
                                 y3="-1.535838"
                                 z3="-1.202473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.75908"
                                 y3="0.730332"
                                 z3="-1.09114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.121137"
                                 y3="-2.363899"
                                 z3="0.67799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.887229"
                                 y3="0.08496"
                                 z3="-1.195048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.929517"
                                 y3="2.660743"
                                 z3="0.137111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.347729"
                                 y3="3.127918"
                                 z3="0.788704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.944789"
                                 y3="-0.680633"
                                 z3="0.990706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.966972"
                                 y3="0.838985"
                                 z3="0.035537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.583485"
                                 y3="1.180862"
                                 z3="2.528781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.012238"
                                 y3="2.901758"
                                 z3="-2.233709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.55901"
                                 y3="3.400263"
                                 z3="-1.569453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.259256"
                                 y3="-2.01594"
                                 z3="0.664858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.206245"
                                 y3="-3.883567"
                                 z3="-0.800878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.166706"
                                 y3="-2.384264"
                                 z3="-1.510628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.790981"
                                 y3="5.418163"
                                 z3="-2.23666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.531482"
                                 y3="5.412866"
                                 z3="-0.469648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.112144"
                                 y3="4.922768"
                                 z3="-1.13905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.141253"
                                 y3="0.010256"
                                 z3="-1.973295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.677409"
                                 y3="-0.390246"
                                 z3="-1.75588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.321026"
                                 y3="0.768925"
                                 z3="1.064084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a34" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a37" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a38" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a39" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a44" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a45" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a43" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 21 N 1 O 10 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">370.2483999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H20NO7S.HO3S/c1-2-3-5(10(17)12-18)11(20)9(16)8(15)7(14)6(4-13)19-11;1-4(2)3/h5-9,12-16,20H,2-4H2,1H3;1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,20,21,17,19,18,16,15,22,14,13,7,6,5,4,8,9,3,1;10,11,12,2/E:;(2,3)/CRV:10.3,17.1,18.1;2.1,3.1,4.3/rA:45SS3OOOOOO1O1OO1O1NCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s2;s2;s9;s1s3;s4s14;s5s15;s14;s6s16;s3s18;s17;s7s19;s8s13s17;s20;s23;s15;s16;s17;s18;s19;s20;s20;s21;s21;s1;s23;s23;s4;s5;s6;s24;s24;s24;s13;s7;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2718867 0.1350755 0.1114635</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= 18915 NPrTT= 94093 LenC2= 16020 LenP2D= 48395.</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= 298 RedAO= T EigKep= 1.54D-03 NBF= 298</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298</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= 283 284 284 284 285 MxSgAt= 45 MxSgA2= 45.</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">-2032.19637048050</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2032.39048172105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.194111240553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2032.24244819870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.148033522355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2030.53509136052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.707356838184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2030.53527534191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000183981392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2030.93432357097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.399048229057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2024.30010347224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">6.634220098730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2028.24632314796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.946219675729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2031.37832985583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.132006707864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2032.43124790493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.052918049102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2032.81336435433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.382116449402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2032.91282113464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099456780312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2032.98064389192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067822757273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.01725419176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036610299840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.02286506139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005610869628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.02612064833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003255586944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.02658651938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000465871046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.02692294387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000336424499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.02697849432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055550448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.02700591085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027416529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.02700775573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001844883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.02700840861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000652874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.02700849506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000086450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.02700850263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.02700850405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.02700850412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.02700850411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2033.02700850</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">27</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.025425782997e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.040761016396e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.541575347273e+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=      289120 IEndB=      289120 NGot=   939524096 MDV=   939340719</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939340719 LenY=   939251474</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=    45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     46 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=111111111111111111111111111111111111111111111</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= 939523344 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= 750000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 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 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 0 Test12= 2.01D-14 1.00D-09 XBig12= 1.84D+03 2.62D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 135 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 1 Test12= 2.01D-14 1.00D-09 XBig12= 1.47D+03 6.39D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 2 Test12= 2.01D-14 1.00D-09 XBig12= 6.64D+00 4.90D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 3 Test12= 2.01D-14 1.00D-09 XBig12= 1.03D-02 1.43D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">104 vectors produced by pass 4 Test12= 2.01D-14 1.00D-09 XBig12= 3.50D-06 1.43D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 2.01D-14 1.00D-09 XBig12= 2.96D-10 1.02D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.01D-14 1.00D-09 XBig12= 4.58D-14 2.90D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 660 with 138 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 232.98 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">306.513 -26.482 210.180 -4.773 8.611 182.262</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">707.340 -136.624 485.346 14.199 2.201 414.728</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">PT8316.799S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-26T12:33:47.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="103">-88.31671 -88.08805 -18.85911 -18.81579 -18.81426 -18.80892 -18.80610 -18.80564 -18.80290 -18.78673 -18.78543 -18.78232 -14.13628 -10.06551 -10.02937 -9.99491 -9.98844 -9.98502 -9.98464 -9.98307 -9.96644 -9.92037 -9.91594 -9.89864 -7.90725 -7.69047 -5.92744 -5.92671 -5.92279 -5.71366 -5.70921 -5.69887 -1.06035 -1.01282 -0.99567 -0.99156 -0.97735 -0.96870 -0.95530 -0.94094 -0.92503 -0.91657 -0.81770 -0.77788 -0.74882 -0.73998 -0.70199 -0.68463 -0.64873 -0.63732 -0.61749 -0.60182 -0.59598 -0.58564 -0.55108 -0.54689 -0.52305 -0.52040 -0.50268 -0.49996 -0.48939 -0.48776 -0.47121 -0.46101 -0.44328 -0.44133 -0.43345 -0.43013 -0.42869 -0.42406 -0.42193 -0.41235 -0.40497 -0.39264 -0.38440 -0.37898 -0.37710 -0.37104 -0.36297 -0.35392 -0.34733 -0.33746 -0.32581 -0.32156 -0.31994 -0.31664 -0.31242 -0.30643 -0.30066 -0.29735 -0.29376 -0.29167 -0.28935 -0.27919 -0.27353 -0.26804 -0.26325 -0.26169 -0.25869 -0.24800 -0.24327 -0.24102 -0.21456</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="195">-0.18761 -0.10254 -0.07671 -0.04029 -0.03340 -0.02824 -0.00638 0.00571 0.01412 0.02537 0.03196 0.04632 0.05673 0.06222 0.06725 0.07458 0.07801 0.08816 0.09087 0.10005 0.11129 0.11474 0.11868 0.12353 0.12466 0.12662 0.13332 0.13902 0.14199 0.14599 0.15506 0.15724 0.16174 0.16723 0.17101 0.17794 0.18896 0.19277 0.19549 0.20561 0.21927 0.22585 0.23009 0.23982 0.24434 0.25530 0.26505 0.27191 0.27697 0.29035 0.30006 0.30717 0.32005 0.32381 0.33033 0.33661 0.34542 0.35327 0.35924 0.36408 0.37684 0.38449 0.38619 0.39250 0.39576 0.41205 0.41694 0.42455 0.43024 0.44006 0.44404 0.45380 0.46227 0.46738 0.46820 0.47959 0.49385 0.50311 0.51437 0.52191 0.53274 0.54351 0.54962 0.56260 0.57965 0.58543 0.59775 0.60867 0.61667 0.62118 0.63007 0.64715 0.64885 0.65441 0.66396 0.67815 0.70805 0.72025 0.73066 0.74247 0.74495 0.75082 0.75862 0.77785 0.78252 0.79134 0.80244 0.81512 0.82216 0.82342 0.83668 0.84934 0.85510 0.86372 0.87017 0.87428 0.89384 0.90691 0.91759 0.92690 0.94041 0.94990 0.95624 0.97648 0.97929 1.00305 1.00821 1.02344 1.03559 1.04379 1.05291 1.06250 1.06982 1.09040 1.09148 1.10395 1.11988 1.12613 1.12768 1.13884 1.17289 1.17823 1.19277 1.20361 1.21212 1.23936 1.26978 1.29669 1.35167 1.37241 1.38972 1.41382 1.42857 1.46576 1.48170 1.51428 1.57776 1.64491 1.69085 1.73627 1.75307 1.79634 1.83936 4.98680 5.01678 5.06737 5.15576 5.15852 5.19557 7.11823 7.44551 22.36622 22.41584 22.50565 22.53673 22.55553 22.57295 22.61773 22.62504 22.64496 22.65438 22.66115 31.39514 41.36244 41.38056 41.39922 41.41870 41.46729 41.47639 41.52488 41.53751 41.55933 41.56518 191.31200 191.68241</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="45">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="45">S S O O O O O O O O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="45">0.073179 1.128823 -0.220565 -0.485952 -0.445978 -0.466721 -0.464372 -0.295120 -0.244186 -0.559070 -0.528862 -0.464222 -0.268884 -0.311474 -0.003268 -0.167023 -0.209734 -0.116923 -0.056657 -0.378277 -0.414365 0.371822 -0.363939 -0.690083 0.278498 0.202710 0.206033 0.229982 0.215160 0.235315 0.243017 0.249254 0.235921 0.149548 0.181316 0.224792 0.419011 0.372786 0.368579 0.222025 0.223104 0.208455 0.327332 0.367984 0.421029</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">S S O O O O O O O O O O N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">0.222728 1.128823 -0.220565 -0.066941 -0.073192 -0.098142 -0.096387 -0.295120 -0.244186 -0.138041 -0.528862 -0.464222 0.058448 -0.311474 0.275230 0.035687 -0.003702 0.113058 0.158503 0.100055 0.070809 0.371822 0.042170 -0.036499</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.90084842e+00 1.12309063e+00 -1.81293499e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.06512863e+02 -2.64820582e+01 2.10179535e+02 -4.77268682e+00 8.61147759e+00 1.82261746e+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">-13.5150 -9.7047 -0.0028 -0.0025 -0.0016 4.4403 30.8152 35.3840 38.8306</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="129">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="129">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="129">30.4958 35.2658 38.8230 39.9270 55.1323 69.4107 73.5943 82.2367 85.3766 105.7372 117.9772 126.7188 142.7814 160.7685 167.6548 176.9414 194.6668 204.1014 209.7506 214.5942 223.3931 232.0036 239.7471 254.4816 264.4952 271.0870 274.3773 288.4651 292.4254 305.7820 321.7436 324.8376 339.8536 362.4715 387.6489 414.3416 424.7445 433.1437 434.8530 458.7933 490.8011 520.5618 540.4485 557.6092 571.7775 581.9805 601.9668 620.8240 635.5111 654.6879 707.3492 727.6532 738.2213 762.7632 835.8369 838.6673 859.9208 886.2570 889.4194 920.2245 932.0685 949.0581 954.0611 964.4279 978.5903 983.2209 1008.3757 1013.2940 1033.4872 1049.4024 1055.8780 1063.9544 1078.7571 1080.9368 1091.4069 1116.4059 1119.5546 1129.2197 1143.3128 1150.5823 1195.7056 1204.5941 1221.6121 1246.0776 1255.7962 1256.4618 1284.4900 1291.8296 1295.7895 1299.3282 1309.3702 1312.9526 1323.1482 1330.0650 1344.2218 1352.3202 1354.9125 1364.6150 1383.5975 1394.5456 1411.1506 1412.6648 1461.1172 1472.3382 1472.6990 1477.6094 1486.6845 1567.1367 2398.4888 2776.7613 2920.3654 2946.5482 2957.1244 2960.8682 2974.0118 2979.6113 3006.4559 3011.9046 3014.6627 3022.8682 3070.3929 3078.3876 3081.9718 3105.9347 3396.7536 3433.8705 3484.2277 3551.8350 3601.0098</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="129">7.7607 4.1500 8.6805 6.9748 4.8500 3.0640 2.3143 9.2514 5.7825 7.1309 4.0073 8.4154 3.6965 6.3367 5.5798 6.0441 4.5456 4.0477 1.6368 5.1155 4.3874 1.2013 3.6113 5.2797 2.1716 1.9758 4.8894 3.2864 6.4840 5.8722 9.5901 8.3073 7.6199 10.3943 6.1884 5.1936 2.3468 1.7198 6.0655 3.6719 3.7743 1.2857 3.3562 6.7606 8.0996 2.7842 4.7386 1.5925 1.1180 3.3744 2.1769 1.3297 1.8152 1.9725 1.8588 5.3598 1.7234 1.7496 2.4644 3.0295 2.5723 6.0697 6.4216 4.9575 4.0719 5.5256 3.4775 3.5891 3.3047 2.5995 1.7431 2.4462 3.3135 2.7456 3.0584 2.4303 2.1812 2.7202 3.0728 1.9813 1.4832 1.3627 1.4545 1.1785 1.2324 1.1797 1.1317 1.1789 1.3008 1.2364 1.2213 1.1326 1.1862 1.4424 1.5044 1.4725 1.3267 1.3522 1.5394 1.2069 1.3706 1.5271 1.0781 1.0647 1.0826 1.0430 1.0741 4.5883 1.0376 1.0802 1.0820 1.0818 1.0673 1.0742 1.0856 1.0360 1.0754 1.0833 1.0845 1.0611 1.1013 1.1014 1.1000 1.1062 1.0656 1.0789 1.0672 1.0657 1.0671</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="129">0.0043 0.0030 0.0077 0.0066 0.0087 0.0087 0.0074 0.0369 0.0248 0.0470 0.0329 0.0796 0.0444 0.0965 0.0924 0.1115 0.1015 0.0993 0.0424 0.1388 0.1290 0.0381 0.1223 0.2015 0.0895 0.0855 0.2169 0.1611 0.3267 0.3235 0.5849 0.5165 0.5185 0.8046 0.5479 0.5253 0.2495 0.1901 0.6758 0.4554 0.5357 0.2053 0.5776 1.2385 1.5602 0.5556 1.0117 0.3616 0.2660 0.8522 0.6417 0.4148 0.5829 0.6762 0.7651 2.2211 0.7509 0.8097 1.1486 1.5115 1.3166 3.2211 3.4438 2.7168 2.2975 3.1473 2.0833 2.1713 2.0796 1.6867 1.1450 1.6315 2.2719 1.8901 2.1464 1.7846 1.6108 2.0436 2.3666 1.5454 1.2494 1.1651 1.2789 1.0781 1.1451 1.0973 1.1001 1.1591 1.2868 1.2299 1.2337 1.1504 1.2235 1.5034 1.6016 1.5866 1.4350 1.4835 1.7363 1.3829 1.6080 1.7955 1.3561 1.3598 1.3834 1.3417 1.3987 6.6392 3.5170 4.9069 5.4367 5.5338 5.4988 5.5484 5.6572 5.4193 5.7271 5.7901 5.8069 5.7129 6.1172 6.1493 6.1557 6.2872 7.2440 7.4953 7.6331 7.9214 8.1524</array>
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                        z3="-0.320891"/>
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                        z3="-1.183913"/>
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                        z3="-0.421537"/>
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                        id="a34"
                        x3="-0.719329"
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                        id="a35"
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                        y3="-3.468171"
                        z3="-1.213784"/>
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                        id="a37"
                        x3="-1.53453"
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                        z3="0.528021"/>
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                        id="a38"
                        x3="0.840361"
                        y3="3.906565"
                        z3="-1.15657"/>
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                        id="a39"
                        x3="3.834447"
                        y3="2.440168"
                        z3="-1.789906"/>
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                        z3="-1.883741"/>
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                        id="a45"
                        x3="-3.496039"
                        y3="-0.690954"
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               <bondArray>
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                  <bond atomRefs2="a1 a34" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a37" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a38" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a39" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a44" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a45" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">370.2483999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H20NO7S.HO3S/c1-2-3-5(10(17)12-18)11(20)9(16)8(15)7(14)6(4-13)19-11;1-4(2)3/h5-9,12-16,20H,2-4H2,1H3;1H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,20,21,17,19,18,16,15,22,14,13,7,6,5,4,8,9,3,1;10,11,12,2/E:;(2,3)/CRV:10.3,17.1,18.1;2.1,3.1,4.3/rA:45SS3OOOOOO1O1OO1O1NCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s2;s2;s2;s9;s1s3;s4s14;s5s15;s14;s6s16;s3s18;s17;s7s19;s8s13s17;s20;s23;s15;s16;s17;s18;s19;s20;s20;s21;s21;s1;s23;s23;s4;s5;s6;s24;s24;s24;s13;s7;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
