<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000118634</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="5.7522"
                        y3="-0.6952"
                        z3="0.4362"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-0.1164"
                        y3="1.9058"
                        z3="-0.3498"/>
                  <atom elementType="S"
                        id="a3"
                        x3="2.6061"
                        y3="3.1609"
                        z3="-0.5995"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.1061"
                        y3="-1.7036"
                        z3="-0.5458"/>
                  <atom elementType="O"
                        id="a5"
                        x3="6.1472"
                        y3="-0.6579"
                        z3="2.0182"/>
                  <atom elementType="O"
                        id="a6"
                        x3="6.4966"
                        y3="0.3413"
                        z3="-0.2555"/>
                  <atom elementType="O"
                        id="a7"
                        x3="5.7709"
                        y3="-2.0742"
                        z3="-0.0166"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-5.1934"
                        y3="0.0911"
                        z3="0.1032"/>
                  <atom elementType="N"
                        id="a9"
                        x3="2.0087"
                        y3="0.4667"
                        z3="-0.5886"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-6.2091"
                        y3="-0.9475"
                        z3="0.1929"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.4833"
                        y3="-2.1618"
                        z3="-0.3891"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.0111"
                        y3="-1.9322"
                        z3="-0.0404"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.9147"
                        y3="-0.4251"
                        z3="-0.0187"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.5544"
                        y3="1.4728"
                        z3="0.3236"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.7483"
                        y3="0.2242"
                        z3="-0.1211"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.9722"
                        y3="1.9617"
                        z3="1.6359"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.4787"
                        y3="-0.4461"
                        z3="-0.2612"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.4082"
                        y3="0.0750"
                        z3="-0.7328"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.3130"
                        y3="0.2021"
                        z3="-0.3636"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.0732"
                        y3="-0.1762"
                        z3="0.6069"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.9918"
                        y3="-0.4856"
                        z3="-0.5075"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.6338"
                        y3="1.8037"
                        z3="-0.5264"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-7.1074"
                        y3="-0.7063"
                        z3="-0.3842"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.4845"
                        y3="-1.1179"
                        z3="1.2396"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.6064"
                        y3="-2.1780"
                        z3="-1.4799"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.8682"
                        y3="-3.1068"
                        z3="0.0052"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.3800"
                        y3="-2.4174"
                        z3="-0.7901"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.7884"
                        y3="-2.3400"
                        z3="0.9520"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.1901"
                        y3="2.0938"
                        z3="-0.5028"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.6447"
                        y3="1.5861"
                        z3="0.3458"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.7672"
                        y3="1.3079"
                        z3="-0.1355"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.8811"
                        y3="2.0067"
                        z3="1.6380"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.3347"
                        y3="2.9735"
                        z3="1.8464"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.2810"
                        y3="1.3177"
                        z3="2.4667"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.4626"
                        y3="-1.5312"
                        z3="-0.2708"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.9633"
                        y3="0.8183"
                        z3="-1.3130"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.4350"
                        y3="-0.8509"
                        z3="-1.3210"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.5442"
                        y3="-0.9523"
                        z3="1.1702"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.0745"
                        y3="0.7385"
                        z3="1.2089"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.2333"
                        y3="0.2416"
                        z3="2.4131"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a40" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
               </bondArray>
               <formula concise="C 13 H 18 N 2 O 4 S 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">344.34509999999983</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/C13H18N2O4S3/c1-2-14-7-3-4-10(14)5-6-11-12(16)15(13(20)21-11)8-9-22(17,18)19/h5-6,17H,2-4,7-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,11,12,15,17,10,18,20,13,19,21,22,8,9,4,5,6,7,3,2,1/E:(18,19)/CRV:5.3,6.3,10.3,11.3,12.3,13.3,16.1,18.1,19.1,20.1/rA:40SSS1O1OO1O1NNCCCC3CC3CC3CC3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;;;s8;s10;s11;s8s12;s8;s13;s14;s15;s9;s2s17;s1s18;s4s9s19;s2s3s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s16;s16;s17;s18;s18;s20;s20;s5;/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-14959.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=000118634.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000118634</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">32 32 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="40">0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 1 1 2 2 3 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 16 16 16 17 17 18 18 18 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">5 6 7 20 19 22 22 21 40 10 13 14 18 21 22 11 23 24 12 25 26 13 27 28 15 16 29 30 17 31 32 33 34 19 35 20 36 37 21 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.631 1.4515 1.4516 1.7657 1.7151 1.762 1.6711 1.224 0.9861 1.4555 1.3843 1.445 1.4604 1.3955 1.39 1.5297 1.0946 1.0957 1.5303 1.0978 1.0939 1.5103 1.0935 1.0958 1.3389 1.5166 1.096 1.0964 1.4425 1.084 1.092 1.0952 1.0956 1.3377 1.0853 1.5166 1.0942 1.0973 1.4819 1.0952 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="74">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">5 5 5 6 6 7 19 1 10 10 13 18 18 21 8 8 8 11 11 23 10 10 10 12 12 25 11 11 11 13 13 27 8 8 12 8 8 8 16 16 29 13 13 17 14 14 14 32 32 33 15 15 19 9 9 9 20 20 36 2 2 17 1 1 1 18 18 38 4 4 9 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 1 1 1 1 1 2 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">6 7 20 7 20 20 22 40 13 14 14 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 12 15 15 16 29 30 29 30 30 17 31 31 32 33 34 33 34 34 19 35 35 20 36 37 36 37 37 17 21 21 18 38 39 38 39 39 9 19 19 3 9 9</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">108.765 108.7341 97.4581 121.5423 108.8956 108.7632 93.1812 115.4948 112.5779 119.9066 126.9236 121.3991 121.3912 117.2096 102.2334 112.5175 110.1979 111.328 111.0552 109.3693 104.517 109.6658 112.4369 109.6636 112.705 107.8145 102.3802 109.4168 110.2462 114.568 110.2044 109.7847 108.3243 129.0946 122.5768 110.1402 110.1043 110.5082 110.0094 109.3243 106.6933 123.2873 118.0779 118.5955 113.4846 109.6981 111.0061 106.9939 107.7209 107.6985 123.3141 118.5891 118.0913 112.1721 110.8737 107.6174 111.0062 108.8477 106.0564 125.4941 111.1513 123.3546 112.3487 107.5018 107.3109 111.0951 110.3524 108.0443 127.5319 123.1656 109.3025 122.3597 109.1552 128.4851</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="104">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">6 7 20 5 5 5 6 6 6 7 7 7 22 22 19 19 13 13 13 14 14 14 10 10 14 14 10 10 10 13 13 13 21 21 21 22 22 22 18 18 22 22 18 18 21 21 8 8 8 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 11 11 27 27 28 28 8 8 12 12 8 8 8 29 29 29 30 30 30 13 13 31 31 15 15 35 35 9 9 9 36 36 36 37 37 37 2 2 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">5 5 5 20 20 20 20 20 20 20 20 20 19 19 22 22 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 21 21 21 21 22 22 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="104">40 40 40 18 38 39 18 38 39 18 38 39 17 21 3 9 11 23 24 11 23 24 12 15 12 15 16 29 30 16 29 30 20 36 37 20 36 37 4 19 4 19 2 3 2 3 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 8 15 8 15 8 15 17 31 17 31 32 33 34 32 33 34 32 33 34 19 35 19 35 2 21 2 21 1 38 39 1 38 39 1 38 39 4 9 4 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="104">41.1279 175.4449 -71.7904 172.8151 -64.6593 51.3475 60.0024 -177.472 -61.4652 -74.4437 48.0819 164.0887 -179.9384 -0.0102 179.8901 -0.0617 -19.7863 -139.3082 98.3433 168.4355 48.9136 -73.435 0.9264 -179.8198 172.0061 -8.7401 109.5943 -128.9158 -11.3027 -60.8985 60.5914 178.2045 -86.9926 148.279 32.7053 93.0081 -31.7203 -147.294 -0.2243 179.8661 179.775 -0.1345 -179.8738 0.1782 0.1268 -179.8211 30.2202 -87.2743 152.7876 150.5735 33.079 -86.8591 -87.2979 155.2076 35.2695 -29.7383 -151.6569 87.5096 87.7577 -34.1609 -154.9944 -152.1306 85.9508 -34.8827 18.356 -160.9567 136.688 -42.6247 -98.9218 81.7655 -179.1564 -1.4706 0.0029 177.6887 66.2258 -174.1686 -55.2632 -55.3206 64.2851 -176.8096 -172.1703 -52.5647 66.3406 179.9976 -0.8714 2.3231 -178.5459 -0.0829 179.9972 -179.2179 0.8623 178.349 57.8773 -61.9383 -56.9958 -177.4676 62.7169 59.3723 -61.0995 179.085 -179.8351 0.0792 0.095 -179.9907</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">229</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 16290 NPrTT= 79914 LenC2= 12378 LenP2D= 37138.</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= 280 RedAO= T EigKep= 9.90D-04 NBF= 280</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280</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 229</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="114">0.00030 0.00173 0.00205 0.00370 0.00471 0.00572 0.00621 0.01001 0.01221 0.01277 0.01347 0.01526 0.01600 0.01621 0.01909 0.02200 0.02226 0.02705 0.02839 0.03228 0.03614 0.03665 0.04356 0.04428 0.04470 0.04752 0.04977 0.05068 0.05329 0.05515 0.05538 0.05629 0.05740 0.05831 0.06066 0.06892 0.07392 0.07702 0.07966 0.08291 0.08378 0.09028 0.09367 0.09709 0.09883 0.10997 0.11605 0.12017 0.12688 0.13032 0.15270 0.15479 0.15907 0.15999 0.16032 0.16142 0.16662 0.20607 0.21534 0.21626 0.21841 0.22192 0.22347 0.23124 0.23316 0.24378 0.24601 0.24825 0.24958 0.24987 0.25052 0.25212 0.25895 0.26139 0.28235 0.28429 0.29047 0.30080 0.30603 0.31324 0.31782 0.33332 0.33864 0.33944 0.34110 0.34129 0.34149 0.34165 0.34198 0.34213 0.34248 0.34269 0.34296 0.34381 0.34399 0.34416 0.34698 0.35185 0.35390 0.35689 0.36662 0.37858 0.39008 0.39389 0.39968 0.44438 0.45964 0.46578 0.50322 0.56393 0.57639 0.60152 0.91172 0.93212</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.01728538D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00142053 0.00000123 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000079 0.00000002 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="219">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="219">3.52679 3.05873 3.05737 3.63850 3.46443 3.46323 3.19128 2.39410 1.88990 2.80797 2.60406 2.78336 2.78402 2.73869 2.62913 2.92510 2.08766 2.09737 2.93776 2.08563 2.08178 2.88472 2.08221 2.09195 2.64359 2.92314 2.08895 2.08904 2.68930 2.07258 2.08552 2.08738 2.08718 2.62034 2.07783 2.90490 2.08410 2.08485 2.75302 2.07880 2.07914 1.91950 1.90578 1.62279 2.07969 1.93123 1.95030 1.59248 1.88454 1.97004 2.11792 2.18264 2.07856 2.13404 2.07058 1.79618 1.92395 1.92968 1.97498 1.95239 1.88613 1.81129 1.91573 1.96053 1.92018 1.96681 1.88855 1.81649 1.96438 1.94488 1.95816 1.90969 1.87095 1.89215 2.18560 2.20518 1.97795 1.89349 1.87947 1.92399 1.92060 1.86433 2.14355 2.07918 2.06044 1.93696 1.92076 1.94239 1.88785 1.88996 1.88418 2.21477 2.08076 1.98764 1.89880 1.90029 1.86358 1.92818 1.94029 1.93091 2.19049 1.93860 2.15409 1.89959 1.80597 1.80627 1.99089 1.96893 1.97308 2.12228 2.23985 1.92106 2.16174 1.90187 2.21958 -1.24639 1.06601 3.06026 2.58158 -1.57824 0.48357 0.61530 2.73867 -1.48271 -1.74623 0.37715 2.43895 3.14074 0.00046 -3.13334 0.00979 -0.35528 -2.46653 1.73228 2.94793 0.83668 -1.24769 0.07129 -3.04739 3.04420 -0.07448 1.53289 -2.60740 -0.59561 -1.42657 0.71631 2.72810 -1.67704 2.50376 0.41852 1.46633 -0.63605 -2.72130 0.02091 -3.12039 -3.12239 0.01949 3.12097 -0.01902 -0.01885 3.12434 0.47820 -1.57356 2.60772 2.55422 0.50246 -1.59944 -1.59356 2.63786 0.53596 -0.44478 -2.56925 1.61150 1.60389 -0.52058 -2.62301 -2.57012 1.58860 -0.51384 0.24388 -2.92095 2.37247 -0.79236 -1.83653 1.28182 -3.12454 0.02370 0.04405 -3.09090 1.03361 3.12271 -1.07248 -1.09231 0.99679 3.08478 3.13900 -1.05509 1.03290 -3.13308 0.00350 0.00194 3.13851 0.00195 -3.14110 -3.13485 0.00528 -3.12895 1.14773 -1.13469 -1.04388 -3.05038 0.95039 1.10688 -0.89962 3.10114 3.13167 -0.01024 -0.00865 3.13263</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="219">3.52708 3.05861 3.05719 3.63861 3.46455 3.46331 3.19124 2.39418 1.88990 2.80799 2.60403 2.78337 2.78402 2.73866 2.62912 2.92511 2.08766 2.09735 2.93777 2.08561 2.08178 2.88469 2.08222 2.09194 2.64363 2.92313 2.08894 2.08904 2.68927 2.07257 2.08552 2.08737 2.08719 2.62035 2.07784 2.90490 2.08408 2.08483 2.75294 2.07880 2.07914 1.91939 1.90563 1.62275 2.07982 1.93120 1.95045 1.59247 1.88439 1.97006 2.11786 2.18269 2.07847 2.13410 2.07061 1.79622 1.92392 1.92965 1.97495 1.95244 1.88613 1.81137 1.91577 1.96048 1.92020 1.96676 1.88852 1.81655 1.96431 1.94494 1.95813 1.90971 1.87092 1.89219 2.18562 2.20513 1.97790 1.89347 1.87950 1.92399 1.92062 1.86434 2.14354 2.07918 2.06044 1.93694 1.92080 1.94238 1.88787 1.88995 1.88416 2.21475 2.08078 1.98765 1.89854 1.90021 1.86377 1.92822 1.94028 1.93102 2.19043 1.93857 2.15418 1.89977 1.80598 1.80613 1.99079 1.96895 1.97314 2.12221 2.23987 1.92111 2.16173 1.90183 2.21962 -1.24677 1.06561 3.05997 2.58109 -1.57876 0.48305 0.61496 2.73829 -1.48308 -1.74687 0.37647 2.43828 3.14075 0.00038 -3.13313 0.00998 -0.35510 -2.46631 1.73254 2.94808 0.83687 -1.24747 0.07139 -3.04723 3.04432 -0.07430 1.53244 -2.60790 -0.59609 -1.42706 0.71579 2.72760 -1.67476 2.50620 0.42077 1.46821 -0.63401 -2.71944 0.02080 -3.12055 -3.12212 0.01972 3.12109 -0.01893 -0.01913 3.12404 0.47782 -1.57404 2.60729 2.55380 0.50195 -1.59991 -1.59396 2.63737 0.53552 -0.44434 -2.56877 1.61203 1.60443 -0.52000 -2.62239 -2.56964 1.58912 -0.51327 0.24354 -2.92135 2.37206 -0.79283 -1.83699 1.28131 -3.12436 0.02387 0.04430 -3.09066 1.03405 3.12319 -1.07201 -1.09182 0.99731 3.08530 3.13946 -1.05459 1.03340 -3.13317 0.00342 0.00186 3.13845 0.00185 -3.14111 -3.13496 0.00526 -3.12868 1.14795 -1.13447 -1.04384 -3.05040 0.95037 1.10708 -0.89948 3.10128 3.13157 -0.01030 -0.00883 3.13249</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000078 0.000009 0.005111 0.001421</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">-6.451186e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 1 1 2 2 3 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 16 16 16 17 17 18 18 18 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">5 6 7 20 19 22 22 21 40 10 13 14 18 21 22 11 23 24 12 25 26 13 27 28 15 16 29 30 17 31 32 33 34 19 35 20 36 37 21 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.8663 1.6186 1.6179 1.9254 1.8333 1.8327 1.6888 1.2669 1.0001 1.4859 1.378 1.4729 1.4732 1.4493 1.3913 1.5479 1.1047 1.1099 1.5546 1.1037 1.1016 1.5265 1.1019 1.107 1.3989 1.5469 1.1054 1.1055 1.4231 1.0968 1.1036 1.1046 1.1045 1.3866 1.0995 1.5372 1.1029 1.1033 1.4568 1.1001 1.1002</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="74">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">5 5 5 6 6 7 19 1 10 10 13 18 18 21 8 8 8 11 11 23 10 10 10 12 12 25 11 11 11 13 13 27 8 8 12 8 8 8 16 16 29 13 13 17 14 14 14 32 32 33 15 15 19 9 9 9 20 20 36 2 2 17 1 1 1 18 18 38 4 4 9 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 1 1 1 1 1 2 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">6 7 20 7 20 20 22 40 13 14 14 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 12 15 15 16 29 30 29 30 30 17 31 31 32 33 34 33 34 34 19 35 35 20 36 37 36 37 37 17 21 21 18 38 39 38 39 39 9 19 19 3 9 9</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">109.9791 109.1933 92.9793 119.1572 110.6512 111.7441 91.2425 107.9764 112.8748 121.348 125.0562 119.0929 122.2714 118.6356 102.9135 110.2344 110.5624 113.158 111.864 108.0671 103.7794 109.7633 112.3301 110.0183 112.6899 108.206 104.0771 112.5507 111.4334 112.1946 109.417 107.1974 108.4121 125.2257 126.3478 113.328 108.4887 107.6857 110.2367 110.0421 106.8183 122.8162 119.1283 118.0544 110.9796 110.0517 111.2907 108.1659 108.2866 107.9555 126.8969 119.2189 113.8837 108.793 108.8788 106.7752 110.4764 111.1702 110.6332 125.5061 111.0737 123.4201 108.8387 103.4746 103.4916 114.0698 112.8113 113.049 121.5975 128.3337 110.0688 123.8583 108.9689 127.1727</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="103">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">6 7 20 5 5 5 6 6 6 7 7 7 22 22 19 19 13 13 13 14 14 14 10 10 14 14 10 10 10 13 13 13 21 21 21 22 22 22 18 18 22 22 18 18 21 21 8 8 8 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 11 11 27 27 28 28 8 8 12 12 8 8 8 29 29 29 30 30 30 13 13 31 31 15 15 35 35 9 9 9 36 36 36 37 37 37 2 2 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">5 5 5 20 20 20 20 20 20 20 20 20 19 19 22 22 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 18 18 18 18 18 18 21 21 21 21 22 22 22 22 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="103">40 40 40 18 38 39 18 38 39 18 38 39 17 21 3 9 11 23 24 11 23 24 12 15 12 15 16 29 30 16 29 30 20 36 37 20 36 37 4 19 4 19 2 3 2 3 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 8 15 8 15 8 15 17 31 17 31 32 33 34 32 33 34 32 33 34 19 35 19 35 2 21 2 21 1 38 39 1 38 39 1 38 39 4 9 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="103">-71.413 61.078 175.3402 147.9134 -90.4262 27.7064 35.2541 156.9145 -84.9529 -100.0514 21.6089 139.7416 179.9514 0.0262 -179.5269 0.5609 -20.3563 -141.3219 99.2524 168.9039 47.9383 -71.4874 4.0845 -174.6027 174.4196 -4.2675 87.8282 -149.3933 -34.1261 -81.7367 41.0418 156.3089 -96.0875 143.4552 23.9794 84.0143 -36.443 -155.9187 1.1983 -178.7851 -178.8998 1.1168 178.8185 -1.09 -1.0801 179.0114 27.399 -90.1586 149.4115 146.3461 28.7886 -91.6413 -91.3041 151.1384 30.7085 -25.4839 -147.2073 92.3323 91.8962 -29.8272 -150.2876 -147.2569 91.0198 -29.4406 13.9733 -167.3582 135.9327 -45.3988 -105.2255 73.443 -179.0228 1.3581 2.5238 -177.0954 59.2215 178.9183 -61.4486 -62.585 57.1118 176.7449 179.8512 -60.4521 59.181 -179.512 0.2005 0.111 179.8235 0.1119 -179.9716 -179.6137 0.3027 -179.2758 65.76 -65.013 -59.8096 -174.7738 54.4532 63.4195 -51.5447 177.6824 179.4315 -0.5866 -0.4956</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="5.7522"
                                 y3="-0.6952"
                                 z3="0.4362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-0.1164"
                                 y3="1.9058"
                                 z3="-0.3498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="2.6061"
                                 y3="3.1609"
                                 z3="-0.5995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.1061"
                                 y3="-1.7036"
                                 z3="-0.5458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.1472"
                                 y3="-0.6579"
                                 z3="2.0182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="6.4966"
                                 y3="0.3413"
                                 z3="-0.2555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.7709"
                                 y3="-2.0742"
                                 z3="-0.0166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-5.1934"
                                 y3="0.0911"
                                 z3="0.1032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="2.0087"
                                 y3="0.4667"
                                 z3="-0.5886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-6.2091"
                                 y3="-0.9475"
                                 z3="0.1929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.4833"
                                 y3="-2.1618"
                                 z3="-0.3891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.0111"
                                 y3="-1.9322"
                                 z3="-0.0404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.9147"
                                 y3="-0.4251"
                                 z3="-0.0187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.5544"
                                 y3="1.4728"
                                 z3="0.3236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.7483"
                                 y3="0.2242"
                                 z3="-0.1211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.9722"
                                 y3="1.9617"
                                 z3="1.6359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.4787"
                                 y3="-0.4461"
                                 z3="-0.2612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.4082"
                                 y3="0.0750"
                                 z3="-0.7328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.3130"
                                 y3="0.2021"
                                 z3="-0.3636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.0732"
                                 y3="-0.1762"
                                 z3="0.6069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.9918"
                                 y3="-0.4856"
                                 z3="-0.5075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.6338"
                                 y3="1.8037"
                                 z3="-0.5264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-7.1074"
                                 y3="-0.7063"
                                 z3="-0.3842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.4845"
                                 y3="-1.1179"
                                 z3="1.2396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.6064"
                                 y3="-2.1780"
                                 z3="-1.4799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.8682"
                                 y3="-3.1068"
                                 z3="0.0052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.3800"
                                 y3="-2.4174"
                                 z3="-0.7901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.7884"
                                 y3="-2.3400"
                                 z3="0.9520">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.1901"
                                 y3="2.0938"
                                 z3="-0.5028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.6447"
                                 y3="1.5861"
                                 z3="0.3458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.7672"
                                 y3="1.3079"
                                 z3="-0.1355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.8811"
                                 y3="2.0067"
                                 z3="1.6380">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.3347"
                                 y3="2.9735"
                                 z3="1.8464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.2810"
                                 y3="1.3177"
                                 z3="2.4667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.4626"
                                 y3="-1.5312"
                                 z3="-0.2708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.9633"
                                 y3="0.8183"
                                 z3="-1.3130">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.4350"
                                 y3="-0.8509"
                                 z3="-1.3210">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.5442"
                                 y3="-0.9523"
                                 z3="1.1702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.0745"
                                 y3="0.7385"
                                 z3="1.2089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.2333"
                                 y3="0.2416"
                                 z3="2.4131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a40" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 18 N 2 O 4 S 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">344.34509999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H18N2O4S3/c1-2-14-7-3-4-10(14)5-6-11-12(16)15(13(20)21-11)8-9-22(17,18)19/h5-6,17H,2-4,7-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,11,12,15,17,10,18,20,13,19,21,22,8,9,4,5,6,7,3,2,1/E:(18,19)/CRV:5.3,6.3,10.3,11.3,12.3,13.3,16.1,18.1,19.1,20.1/rA:40SSS1O1OO1O1NNCCCC3CC3CC3CC3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;;;s8;s10;s11;s8s12;s8;s13;s14;s15;s9;s2s17;s1s18;s4s9s19;s2s3s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s16;s16;s17;s18;s18;s20;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 6.467106 0.000000 5.083318 3.008261 0.000000 4.854631 3.815847 5.090800 0.000000 1.630994 7.170263 5.828806 5.751545 0.000000 1.451521 6.796199 4.817102 5.772641 2.508026 0.000000 1.451557 7.114192 6.145080 4.709326 2.507572 2.533447 0.000000 10.978858 5.410571 8.411282 6.582237 11.525512 11.698178 11.176706 0.000000 4.051422 2.577612 2.759659 2.350898 5.018696 4.501991 4.575752 7.244992 0.000000 11.966434 6.749581 9.757797 7.391178 12.493748 12.778767 12.034689 1.455466 8.375138 0.000000 11.360832 6.734280 9.685752 6.607170 11.971856 12.239337 11.260704 2.324212 7.942221 1.529717 0.000000 9.852885 5.476738 8.368966 5.147176 10.442832 10.752992 9.783060 2.347807 6.503325 2.419766 1.530255 0.000000 9.681366 4.468759 7.464419 5.207766 10.268641 10.442155 9.824988 1.384339 6.017205 2.362615 2.369352 1.510336 0.000000 11.513128 5.496617 8.384244 7.430184 12.014116 12.117848 11.872631 1.444989 7.684063 2.510690 3.704499 3.756101 2.531365 0.000000 8.568219 3.131610 6.125575 4.330494 9.191552 9.246618 8.824417 2.458971 4.786064 3.667235 3.639374 2.500247 1.338867 3.103378 0.000000 11.113557 5.246420 7.991603 7.425629 11.430202 11.736118 11.594544 2.428424 7.477726 3.474999 4.622240 4.346970 3.090764 1.516612 3.324408 0.000000 7.268723 2.719402 5.459898 2.888511 7.962090 8.014078 7.434194 3.770990 3.619717 4.778524 4.358533 2.944537 2.448131 4.542631 1.442503 4.647691 0.000000 2.730221 3.990153 3.191224 2.915142 3.950603 3.136391 3.273279 8.642145 1.460419 9.715703 9.174976 7.717142 7.374612 9.132252 6.188613 8.910751 4.937180 0.000000 6.183161 1.715061 4.163087 2.383009 6.938786 6.811880 6.505059 4.903930 2.347537 6.032849 5.685128 4.282013 3.672135 5.436837 2.447444 5.366781 1.337724 3.741630 0.000000 1.765656 4.775222 3.839794 3.530630 2.554462 2.623815 2.621706 9.284128 2.470769 10.319496 9.811285 8.298099 8.016226 9.771906 6.871911 9.351402 5.625837 1.516615 4.508185 0.000000 4.857562 2.640411 3.988908 1.223951 5.743431 5.572261 5.060082 6.241974 1.395542 7.249612 6.689588 5.228752 4.931159 6.883225 3.826417 6.793581 2.483061 2.490787 1.481938 3.291298 0.000000 4.912466 1.762048 1.671138 3.546829 5.736309 5.085157 5.693294 7.066828 1.389960 8.342516 8.148445 6.786607 6.000930 7.245841 4.675670 6.952679 3.849622 2.485860 2.526194 3.339917 2.377691 0.000000 12.885748 7.463131 10.457231 8.275404 13.470645 13.644883 12.955960 2.129977 9.193530 1.094607 2.180873 3.347850 3.225833 2.767899 4.465065 3.969648 5.636053 10.550346 6.854888 11.236953 8.103145 9.095543 0.000000 12.270328 7.226455 10.214178 7.819713 12.664030 13.148138 12.356673 2.102386 8.831066 1.095656 2.178254 2.901584 2.944005 2.901012 4.196657 3.453700 5.268942 10.157701 6.511533 10.618481 7.703715 8.806889 1.787217 0.000000 11.614126 6.935031 9.834842 6.793766 12.356962 12.422908 11.471485 2.797425 8.110401 2.162322 1.097844 2.162767 2.840706 4.072304 3.973114 5.219917 4.639247 9.321866 5.910253 10.102306 6.880845 8.317668 2.370540 3.048041 0.000000 11.875827 7.637761 10.557627 7.135365 12.426549 12.839223 11.684836 3.269790 8.669951 2.194088 1.093913 2.197859 3.317868 4.601368 4.565664 5.399231 5.139845 9.834637 6.476502 10.381806 7.361600 8.981960 2.729405 2.420598 1.771082 0.000000 9.373733 5.434612 8.184568 4.549097 10.087117 10.268566 9.189943 3.221642 6.115286 3.336271 2.156387 1.093506 2.202322 4.593691 2.797259 5.253294 2.789391 7.231528 4.055881 7.907261 4.787938 6.559376 4.121423 3.930178 2.343073 2.701650 0.000000 9.695074 5.762385 8.576519 5.157959 10.133232 10.697133 9.611922 2.933383 6.622491 2.893973 2.168638 1.095789 2.150593 4.248657 2.967907 4.513726 3.223884 7.775720 4.502386 8.161242 5.330971 6.982562 3.933213 2.974088 3.040642 2.410390 1.791004 0.000000 11.331115 5.079487 7.869485 7.352838 11.935731 11.819956 11.736786 2.092380 7.380890 3.282052 4.267203 4.220489 2.864586 1.096035 3.098949 2.153826 4.503771 8.835113 5.232973 9.601722 6.698449 6.830104 3.395683 3.876396 4.401852 5.269167 4.869284 4.872349 0.000000 12.605381 6.573033 9.431378 8.467112 13.094471 13.213813 12.948987 2.097654 8.775391 2.575316 3.991952 4.411738 3.410379 1.096396 4.153878 2.145388 5.584429 10.222896 6.519903 10.864955 7.958404 8.327163 2.449916 2.852395 4.310417 4.768886 5.289286 4.892871 1.758904 0.000000 8.770372 2.725830 5.702741 4.923406 9.379196 9.314865 9.184328 2.724707 4.870538 4.128117 4.413653 3.471971 2.081751 2.829567 1.083960 2.902988 2.180034 6.325534 2.701466 7.038805 4.181520 4.446057 4.791262 4.646905 4.692544 5.396811 3.831695 3.941152 2.573518 3.917148 0.000000 10.076957 4.258462 6.958617 6.588435 10.383229 10.679680 10.609079 2.783391 6.482213 4.029292 4.904342 4.283557 2.942692 2.193771 2.748631 1.092030 3.923610 7.904812 4.471501 8.312587 5.878766 5.927897 4.675326 4.086507 5.496333 5.723852 5.071433 4.401476 2.510795 3.079638 2.207804 0.000000 11.762966 5.761418 8.311068 8.311546 12.043696 12.301468 12.340356 3.371490 8.132576 4.344293 5.602754 5.420131 4.128617 2.149253 4.256662 1.095197 5.568157 9.565139 6.146725 9.998277 7.584907 7.453764 4.653920 4.292994 6.138082 6.375319 6.311401 5.605736 2.512672 2.427505 3.646122 1.758148 0.000000 11.397640 5.911990 8.660561 7.681045 11.606373 12.127473 11.824393 2.664274 7.949766 3.341058 4.505934 4.296516 3.328865 2.166029 3.782462 1.095592 5.000991 9.342553 5.825477 9.653582 7.172571 7.550450 3.944609 2.980995 5.282183 5.097057 5.307685 4.230950 3.070590 2.535731 3.618112 1.766687 1.768991 0.000000 7.297403 3.692081 6.219177 2.589125 7.994450 8.176512 7.258305 4.085413 4.017776 4.804684 4.071570 2.590123 2.701815 5.110788 2.181024 5.305954 1.085262 5.149565 2.081951 5.766408 2.678318 4.557914 5.705882 5.260381 4.364785 4.687004 2.175189 2.749317 5.204681 6.078809 3.127423 4.691417 6.306189 5.494572 0.000000 2.924132 4.330631 2.799794 3.887437 4.247997 2.786296 3.648921 9.294062 2.113963 10.433768 9.948509 8.530874 8.079860 9.679537 6.842452 9.478741 5.685099 1.094195 4.423551 2.164977 3.343471 2.648834 11.213718 10.927999 10.029199 10.667823 8.041594 8.671444 9.277287 10.764330 6.850244 8.464946 10.053830 9.999631 6.003892 0.000000 2.912286 4.599464 4.159589 2.598424 4.306220 3.453987 2.941828 8.795737 2.075286 9.762678 9.062173 7.632401 7.476321 9.429401 6.389742 9.345319 5.042964 1.097264 4.009106 2.139934 2.600856 3.304937 10.584928 10.248143 9.139659 9.664234 7.012846 7.717607 9.150577 10.503216 6.673313 8.393264 10.078001 9.747726 5.054920 1.750827 0.000000 2.340966 4.886627 4.574963 3.074645 2.753431 3.524583 2.761403 8.864131 2.732160 9.802143 9.240674 7.714163 7.571434 9.454225 6.530480 9.013176 5.247349 2.166853 4.308500 1.095207 3.089860 3.758140 10.767231 10.030307 9.605147 9.725861 7.343966 7.465946 9.400301 10.532654 6.829870 8.006847 9.731599 9.204236 5.242104 3.078466 2.495653 0.000000 2.338213 4.621231 3.360734 4.225426 2.626973 2.858112 3.505839 9.356050 2.751801 10.470305 10.115181 8.606411 8.166289 9.697354 6.970223 9.139000 5.865365 2.157403 4.691550 1.095026 3.734634 3.178511 11.386848 10.720991 10.462096 10.728118 8.338182 8.447979 9.518381 10.787243 6.995748 8.067467 9.691990 9.457426 6.164457 2.525611 3.055413 1.772433 0.000000 2.239907 7.121929 5.545688 6.231137 0.986134 2.683411 3.388242 11.658806 5.187304 12.694746 12.284436 10.756059 10.456579 12.034606 9.332289 11.363363 8.191444 4.231505 7.110954 2.846568 6.044175 5.677695 13.663736 12.843978 12.696000 12.784994 10.475987 10.451504 11.934286 13.111990 9.414954 10.296477 11.899708 11.564600 8.341044 4.401057 4.792446 3.193972 2.521393 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4878588 0.0787139 0.0712159</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="90">-18.76674 -18.75597 -14.08031 -14.05296 -10.01904 -10.00932 -9.96654 -9.96459 -9.95729 -9.95612 -9.94951 -9.93252 -9.92696 -9.92311 -9.92220 -9.90556 -9.90468 -7.95505 -7.73025 -7.65788 -5.97435 -5.97334 -5.96978 -5.75215 -5.74706 -5.74057 -5.68112 -5.67477 -5.66827 -1.12289 -0.99563 -0.99059 -0.98230 -0.92894 -0.92032 -0.81332 -0.77517 -0.76823 -0.74924 -0.72931 -0.69731 -0.69042 -0.66839 -0.63320 -0.61548 -0.60698 -0.59450 -0.57574 -0.54707 -0.53750 -0.51561 -0.50662 -0.48370 -0.47660 -0.46850 -0.46329 -0.45380 -0.44501 -0.43623 -0.42617 -0.41818 -0.40805 -0.40619 -0.39400 -0.38968 -0.38664 -0.37782 -0.37576 -0.37240 -0.35742 -0.35201 -0.34742 -0.34279 -0.33806 -0.33629 -0.33384 -0.32773 -0.31989 -0.31468 -0.30973 -0.30409 -0.28217 -0.27593 -0.27567 -0.26460 -0.24013 -0.23306 -0.22382 -0.19696 -0.17706</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="185">-0.10325 -0.05728 -0.03498 -0.00450 0.00179 0.01367 0.02440 0.04550 0.04740 0.05094 0.05371 0.06115 0.07561 0.07891 0.08206 0.09028 0.09634 0.10131 0.10172 0.10604 0.11100 0.11649 0.12518 0.12712 0.13467 0.13830 0.14067 0.14823 0.15043 0.17358 0.17581 0.17872 0.18230 0.18860 0.19578 0.20146 0.20501 0.21338 0.21937 0.22490 0.23374 0.23751 0.23891 0.25008 0.25107 0.26176 0.26935 0.27764 0.28030 0.28582 0.29292 0.30162 0.31316 0.31827 0.33009 0.33507 0.34002 0.34784 0.35395 0.35956 0.36217 0.36972 0.37619 0.38628 0.39673 0.39935 0.40187 0.40446 0.41206 0.42010 0.42584 0.43476 0.46638 0.47287 0.48312 0.48811 0.49999 0.50894 0.51845 0.52301 0.52934 0.53512 0.54183 0.55673 0.56447 0.57081 0.57832 0.58160 0.58833 0.59559 0.59963 0.61289 0.62373 0.64599 0.64941 0.65866 0.68312 0.71192 0.72323 0.73427 0.74064 0.74497 0.75244 0.77105 0.78147 0.79359 0.81175 0.82727 0.83105 0.83545 0.84617 0.85660 0.87897 0.89067 0.90080 0.91083 0.91926 0.92678 0.93946 0.94742 0.94858 0.97113 1.00588 1.01952 1.02947 1.03651 1.05631 1.06222 1.07986 1.08727 1.09235 1.10382 1.12176 1.12512 1.14648 1.16274 1.18612 1.19899 1.21008 1.24615 1.29619 1.32859 1.36091 1.38583 1.39395 1.41844 1.49386 1.51072 1.53670 1.65548 1.68281 5.03001 5.05256 5.08706 5.11120 5.12431 5.13154 5.16813 5.19896 5.27436 7.22135 7.42681 7.57120 22.34815 22.41125 22.47609 22.49372 22.49964 22.52195 22.56949 22.58844 22.61090 22.62181 22.65776 22.76201 22.80350 31.47228 31.52669 41.41508 41.50656 41.51704 41.54952 191.45640 191.67593 191.86303</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="280">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-142.8062 -169.6639 -149.0828</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">14.5767 10.3048 5.6686</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.0448 -15.8129 4.7682 14.5767 10.3048 5.6686</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-714.7777 -113.4921 5.0410 -160.3420 47.3642 89.2638 -30.4923 -26.5155 9.8260 26.9515</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-16285.0381 -2510.4147 -617.1178 470.3838 392.5428 -35.1584 60.0466 23.5484 73.2889 -3204.5817 -2626.2139 -505.7891 215.4996 3.7888 44.9017</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-0.033485"
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                                 z3="-0.185107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 x3="2.881864"
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                                 z3="-0.317449">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
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                                 x3="1.165833"
                                 y3="-1.653837"
                                 z3="-0.636257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
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                                 x3="6.53005"
                                 y3="0.142011"
                                 z3="1.919296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 y3="-0.105069"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="6.023028"
                                 y3="-2.348983"
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                           <atom elementType="N"
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                                 z3="-0.525402">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                           </atom>
                           <atom elementType="C"
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                                 x3="-4.120442"
                                 y3="-1.994125"
                                 z3="-0.152073">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.991798"
                                 y3="-0.47445"
                                 z3="-0.086339">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.544649"
                                 y3="1.49097"
                                 z3="0.268167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-2.801557"
                                 y3="0.259445"
                                 z3="-0.127781">
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                           <atom elementType="C"
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                                 y3="0.043358"
                                 z3="-0.718481">
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                                 x3="0.96821"
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                                 z3="-0.510116">
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                                 x3="1.778901"
                                 y3="1.890829"
                                 z3="-0.358531">
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                              </property>
                           </atom>
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                                 x3="-5.839601"
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                                 z3="-1.479643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.00128"
                                 y3="-3.161333"
                                 z3="0.075264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.490179"
                                 y3="-2.43137"
                                 z3="-0.94307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.790904"
                                 y3="-2.433278"
                                 z3="0.809192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.873803"
                                 y3="2.087415"
                                 z3="-0.376954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.576109"
                                 y3="1.679634"
                                 z3="-0.081921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.843133"
                                 y3="1.350418"
                                 z3="-0.023194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.372618"
                                 y3="1.745644"
                                 z3="2.110621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.608686"
                                 y3="3.009643"
                                 z3="1.8411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.101963"
                                 y3="1.384837"
                                 z3="2.396902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.46153"
                                 y3="-1.441707"
                                 z3="-0.39675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.997634"
                                 y3="0.771453"
                                 z3="-1.329083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.356452"
                                 y3="-0.923419"
                                 z3="-1.24373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.643223"
                                 y3="-0.907634"
                                 z3="1.282998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.232705"
                                 y3="0.827877"
                                 z3="1.188793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.490573"
                                 y3="-0.104684"
                                 z3="2.048604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a40" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 18 N 2 O 4 S 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">344.34509999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H18N2O4S3/c1-2-14-7-3-4-10(14)5-6-11-12(16)15(13(20)21-11)8-9-22(17,18)19/h5-6,17H,2-4,7-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,11,12,15,17,10,18,20,13,19,21,22,8,9,4,5,6,7,3,2,1/E:(18,19)/CRV:5.3,6.3,10.3,11.3,12.3,13.3,16.1,18.1,19.1,20.1/rA:40SSS1O1OO1O1NNCCCC3CC3CC3CC3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;;;s8;s10;s11;s8s12;s8;s13;s14;s15;s9;s2s17;s1s18;s4s9s19;s2s3s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s16;s16;s17;s18;s18;s20;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 6.614122 0.000000 5.004140 3.107913 0.000000 4.934454 3.966670 5.128933 0.000000 1.866299 7.165396 5.241643 6.207314 0.000000 1.618608 6.985102 4.956456 5.612606 2.857841 0.000000 1.617888 7.560779 6.421925 5.071211 2.843584 2.790911 0.000000 11.192438 5.607698 8.715186 6.680047 11.930196 11.847313 11.546321 0.000000 4.157403 2.636646 2.761662 2.372632 5.106747 4.552350 5.038379 7.355176 0.000000 12.218161 6.998019 10.094261 7.552580 13.003796 12.940430 12.418256 1.485915 8.539599 0.000000 11.663176 7.087621 10.088361 6.831499 12.611213 12.385409 11.706687 2.373173 8.186350 1.547896 0.000000 10.116471 5.785116 8.701567 5.319298 11.058329 10.866687 10.180924 2.357543 6.693798 2.441119 1.554597 0.000000 9.912076 4.722993 7.783008 5.319259 10.729021 10.584404 10.214963 1.378008 6.155884 2.387203 2.429295 1.526526 0.000000 11.667463 5.563228 8.611897 7.465812 12.261496 12.260586 12.194195 1.472890 7.709011 2.579634 3.785940 3.788252 2.529802 0.000000 8.780618 3.324722 6.387693 4.433890 9.554225 9.395416 9.234413 2.465710 4.889928 3.731867 3.785831 2.611250 1.398926 3.032817 0.000000 11.692225 5.702628 8.621359 7.847408 12.061736 12.412799 12.244883 2.523215 7.921810 3.414987 4.688908 4.541258 3.332598 1.546859 3.609900 0.000000 7.473581 2.869938 5.639419 3.010797 8.368433 8.106909 7.865330 3.765780 3.705404 4.849023 4.524168 3.075573 2.477922 4.455578 1.423115 4.932656 0.000000 2.825181 4.070040 3.199916 2.837139 4.065614 3.125326 3.776962 8.724863 1.473242 9.842838 9.361728 7.848576 7.474463 9.151753 6.271044 9.363808 4.997189 0.000000 6.332297 1.833298 4.287326 2.452943 7.191606 6.886579 6.919664 4.976352 2.381533 6.167113 5.907866 4.458718 3.781789 5.416679 2.513455 5.746485 1.386623 3.762586 0.000000 1.925411 4.771112 3.646811 3.552728 2.750239 2.919817 2.938166 9.375370 2.447973 10.455812 10.018911 8.469644 8.134357 9.788102 6.957827 9.778759 5.710793 1.537205 4.528379 0.000000 5.032018 2.721036 4.061995 1.266903 6.094220 5.608257 5.536218 6.264276 1.449254 7.333706 6.853646 5.341889 4.978511 6.828781 3.847583 7.146247 2.504058 2.519339 1.456836 3.355293 0.000000 4.959152 1.832660 1.688751 3.607997 5.551601 5.205402 6.082408 7.276923 1.391275 8.598088 8.486160 7.066664 6.242564 7.361184 4.867777 7.477872 3.992656 2.508957 2.620180 3.239705 2.443065 0.000000 13.144528 7.700590 10.803485 8.446048 13.958970 13.793524 13.385069 2.136326 9.361359 1.104740 2.227425 3.376297 3.243274 2.801606 4.518226 3.805811 5.701312 10.685254 6.986909 11.377260 8.191402 9.353074 0.000000 12.522990 7.435732 10.506502 7.997449 13.190894 13.355705 12.683705 2.144354 8.983106 1.109879 2.215260 2.974448 2.988466 2.968525 4.254522 3.297175 5.345564 10.280296 6.636055 10.747495 7.788585 9.030702 1.792429 0.000000 11.993878 7.397268 10.358024 7.085246 13.057892 12.596651 12.051505 2.874286 8.451217 2.183889 1.103665 2.193062 2.945572 4.181931 4.194199 5.334066 4.879712 9.598268 6.223365 10.396776 7.130954 8.765510 2.410372 3.076233 0.000000 12.150993 7.960263 10.915004 7.358418 13.089950 12.959464 12.065177 3.310635 8.894205 2.214800 1.101632 2.225221 3.359088 4.678637 4.688409 5.391662 5.298674 9.999876 6.680979 10.564270 7.516170 9.286751 2.809585 2.440866 1.786451 0.000000 9.637894 5.749617 8.506364 4.730447 10.734077 10.308740 9.645198 3.212798 6.312694 3.372034 2.223667 1.101858 2.194344 4.590501 2.894717 5.466048 2.935673 7.360196 4.240576 8.093206 4.914815 6.840051 4.165247 4.021651 2.413674 2.806329 0.000000 9.847755 5.971514 8.785239 5.221694 10.695164 10.743670 9.815667 2.990720 6.700689 2.977694 2.213594 1.107014 2.163178 4.332211 3.017861 4.742459 3.269632 7.792470 4.576920 8.223430 5.337432 7.147322 4.028977 3.125008 3.074828 2.440180 1.777881 0.000000 11.173451 4.844135 7.830944 7.109247 11.794288 11.647917 11.809612 2.103334 7.110094 3.426539 4.389286 4.156572 2.724985 1.105424 2.774484 2.190357 4.141578 8.566131 4.916458 9.301613 6.354370 6.655633 3.616420 3.975666 4.622711 5.387491 4.759656 4.797528 0.000000 12.724504 6.556937 9.577414 8.447306 13.346931 13.276470 13.247506 2.093029 8.726434 2.678114 4.038077 4.419471 3.364337 1.105471 4.033147 2.187901 5.446679 10.166723 6.435604 10.854051 7.839753 8.362255 2.448178 3.092174 4.278736 4.877509 5.211996 5.046533 1.775155 0.000000 9.006887 2.912467 6.014094 5.047098 9.648320 9.550771 9.630205 2.732882 4.999127 4.178108 4.560557 3.582471 2.157212 2.720815 1.096763 3.159459 2.167091 6.453119 2.775015 7.132075 4.225912 4.665586 4.828980 4.656349 4.939817 5.508129 3.945474 3.988420 2.189048 3.747925 0.000000 10.712659 4.921801 7.781318 7.055228 11.021634 11.489914 11.268695 2.800283 7.059425 3.849775 4.871290 4.378270 3.146502 2.198443 3.112468 1.103608 4.274325 8.479694 4.971023 8.798756 6.327275 6.630157 4.474245 3.709550 5.602041 5.556405 5.248921 4.415371 2.560473 3.109175 2.654937 0.000000 12.196849 6.001293 8.762086 8.589496 12.473105 12.855576 12.862438 3.465039 8.400877 4.366059 5.702138 5.587961 4.297470 2.187370 4.395457 1.104595 5.701356 9.858517 6.351375 10.272023 7.776222 7.788874 4.577054 4.271112 6.264048 6.430649 6.468717 5.830485 2.512035 2.530383 3.725171 1.788351 0.000000 12.356398 6.633618 9.553010 8.441235 12.701987 13.168604 12.807263 2.822156 8.714344 3.234283 4.596004 4.673445 3.751830 2.203038 4.305021 1.104489 5.584262 10.124893 6.508644 10.459879 7.852088 8.363998 3.613209 2.782387 5.352608 5.105663 5.704408 4.737069 3.113883 2.540922 4.059313 1.789629 1.786682 0.000000 7.441182 3.824787 6.334806 2.646771 8.469804 8.142204 7.610978 4.103842 4.046172 4.906777 4.249848 2.726692 2.726572 5.070953 2.182186 5.607123 1.099543 5.129618 2.089574 5.812302 2.642603 4.648403 5.808317 5.394224 4.590342 4.877422 2.322351 2.804192 4.909042 6.000067 3.137568 4.992048 6.482390 6.109620 0.000000 2.995036 4.395918 2.831338 3.792247 4.166689 2.730826 4.211452 9.379815 2.106702 10.564052 10.135506 8.656612 8.180936 9.701756 6.923459 9.952318 5.730264 1.102860 4.433833 2.182984 3.352783 2.667911 11.348632 11.054886 10.305709 10.835926 8.153185 8.689295 9.018908 10.685703 6.988321 9.101743 10.360547 10.782442 5.964041 0.000000 3.039976 4.664166 4.222670 2.387749 4.605606 3.314386 3.565129 8.762071 2.079863 9.772667 9.127672 7.631649 7.452375 9.345839 6.369112 9.679570 5.006921 1.103255 3.955841 2.192056 2.550824 3.345479 10.614167 10.252846 9.301023 9.711599 7.017169 7.588073 8.806447 10.333511 6.715273 8.838217 10.264445 10.394415 4.919242 1.814108 0.000000 2.429898 4.971961 4.445207 3.221462 3.136942 3.741155 2.854471 9.033193 2.803151 10.013361 9.523623 7.969591 7.768930 9.549878 6.699818 9.486437 5.432665 2.225416 4.425764 1.100054 3.258799 3.741886 10.987254 10.230076 9.974253 9.977686 7.626439 7.603836 9.179623 10.629755 6.991262 8.484017 10.062522 10.072977 5.400489 3.125365 2.542998 0.000000 2.430265 4.659046 3.094236 4.346886 2.506360 3.276012 3.686924 9.583962 2.779282 10.741766 10.454635 8.918334 8.424041 9.842962 7.178950 9.708610 6.061356 2.210189 4.809498 1.100235 3.882348 3.089536 11.651019 10.989522 10.878194 11.040299 8.649304 8.669344 9.325582 10.916532 7.197878 8.703083 10.101415 10.419938 6.331608 2.529455 3.122823 1.835310 0.000000 2.373886 8.152441 6.128236 7.043486 1.000092 3.120645 3.026662 12.899978 6.040411 13.952180 13.521902 11.967817 11.685014 13.252663 10.526024 13.050892 9.318597 4.909494 8.154257 3.663876 7.012900 6.511495 14.914887 14.133257 13.962348 13.973807 11.616389 11.585777 12.789309 14.338566 10.639321 12.006784 13.465982 13.678341 9.375902 4.937308 5.347967 4.004121 3.496090 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4654910 0.0740658 0.0670755</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= 254 255 255 255 255 MxSgAt= 40 MxSgA2= 40.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 16290 NPrTT= 79914 LenC2= 12138 LenP2D= 36184.</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= 280 RedAO= T EigKep= 1.23D-03 NBF= 280</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280</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= 253 253 254 254 254 MxSgAt= 40 MxSgA2= 40.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2108.35962681978</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2107.67244012591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.687186693873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2108.31576321192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.643323086015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2107.52856973166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.787193480264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2109.02708204885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.498512317195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2109.00173731770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.025344731158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2109.06588058219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064143264494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2109.12003989140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054159309213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2109.12102800583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000988114426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2109.12163411010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000606104272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2109.12170453799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070427890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2109.12171112717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006589176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2109.12159801341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000113113756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2109.12159720864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000804770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2109.12159834653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001137892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2109.12159856435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000217816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2109.12159862516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2109.12159862863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2109.12159862895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2109.12159862899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2109.12159862905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2109.12159863</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.104505402087e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.437026212337e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.991717581278e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=785188540.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      257190 IEndB=      257190 NGot=   939524096 MDV=   165429437</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   165429437 LenY=   165350596</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  39340 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-5.12342524e+00 3.22823217e-01 1.23088848e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">16 16 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.074789614 0.023572205 0.040994873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019219948 0.054390404 0.002813260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012454711 0.008540223 -0.000578842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021094875 -0.056616975 -0.002827397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024742803 -0.010116842 0.089523077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.092314040 0.123654034 -0.085661988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008549726 -0.158396116 -0.047335297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005834719 -0.005059394 -0.010125649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025497605 0.012368882 -0.001889938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001595759 -0.011783060 -0.001981928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008843365 -0.011373675 -0.002155243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010448011 -0.004593094 -0.002013496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035872468 -0.025646824 -0.000074335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008374629 0.007712054 0.000679915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041537793 0.020859803 -0.005463965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001907495 0.012777424 0.012356323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.046827932 -0.004542196 0.005540751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002647545 -0.010618960 -0.014278344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038016087 -0.024933279 -0.004624739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.052849992 0.017985055 0.012873698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043951422 0.030568984 0.004631820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009874371 0.002652902 -0.000003507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005372335 0.004686190 -0.001503327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005974149 -0.001455293 0.008879459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001125483 0.000197515 -0.004257318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002745315 -0.005154960 0.001535347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007298903 0.000374121 0.000226910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004781901 -0.003120893 0.005235361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002553150 0.004886505 -0.006629516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004556820 -0.004006307 -0.001683137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003836391 0.009438572 0.000160903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006184026 -0.001297608 -0.001226836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001801618 0.006624202 0.002739595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002022768 -0.003372572 0.004439407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003237997 -0.006923042 -0.000364620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000796773 0.009475075 -0.000465042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003467684 -0.006584690 -0.002314182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000149979 -0.005148008 0.001346024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000737674 0.005769556 0.001654672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004450023 0.004210083 0.001827249</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.158396116</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.028912826</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">-2109.22788857797</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2109.22790515821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016580235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2109.22790365325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001504955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2109.22790532738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001674128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2109.22790534116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2109.22790536203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2109.22790536736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2109.22790536773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2109.22790536786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2109.22790536787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-2109.22790537</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.101811664152e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.294026384832e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.922644720767e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=785188540.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      257190 IEndB=      257190 NGot=   939524096 MDV=   165429437</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   165429437 LenY=   165350596</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  39340 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="280">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="280">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="280">-88.312006 -88.123441 -88.054590 -18.799809 -18.780558 -18.780030 -18.754424 -14.076445 -14.068029 -10.018863 -10.010875 -9.984084 -9.970598 -9.969054 -9.964405 -9.962968 -9.944651 -9.937927 -9.937599 -9.937013 -9.919456 -9.917774 -7.902722 -7.724826 -7.656399 -5.922331 -5.921666 -5.919561 -5.747232 -5.742800 -5.735034 -5.679814 -5.673180 -5.666993 -0.997380 -0.969961 -0.921236 -0.915712 -0.906409 -0.894312 -0.787048 -0.768229 -0.753762 -0.731308 -0.719291 -0.700110 -0.683852 -0.652742 -0.634754 -0.612126 -0.592266 -0.582156 -0.579643 -0.539518 -0.508609 -0.504028 -0.487202 -0.482028 -0.472334 -0.458200 -0.451763 -0.446248 -0.432166 -0.423054 -0.417762 -0.413059 -0.406117 -0.403621 -0.390950 -0.388944 -0.383747 -0.376230 -0.372073 -0.366446 -0.358589 -0.354595 -0.349114 -0.346910 -0.344190 -0.337629 -0.334845 -0.321959 -0.318889 -0.308345 -0.282632 -0.281474 -0.272287 -0.258003 -0.253444 -0.241947 -0.238236 -0.231615 -0.221405 -0.194212 -0.180189 -0.119150 -0.107712 -0.065749 -0.059443 -0.026825 -0.013607 -0.006106 0.015813 0.019900 0.041104 0.044348 0.045977 0.049904 0.057229 0.075340 0.076156 0.085864 0.086295 0.091851 0.096095 0.101833 0.106773 0.111080 0.121313 0.124086 0.132215 0.134657 0.139333 0.147351 0.161344 0.168471 0.172770 0.177243 0.182402 0.186424 0.187639 0.199597 0.204058 0.209358 0.221199 0.231080 0.231541 0.236907 0.242890 0.244981 0.249028 0.257734 0.266851 0.271722 0.278477 0.285452 0.287779 0.302090 0.308006 0.315489 0.327278 0.332232 0.336567 0.342697 0.349193 0.355271 0.364097 0.366693 0.369837 0.377438 0.380965 0.385915 0.392516 0.399219 0.405412 0.412029 0.429284 0.449783 0.468280 0.475559 0.482533 0.486528 0.502627 0.506040 0.510300 0.517849 0.525533 0.528092 0.534167 0.551525 0.561081 0.567693 0.577137 0.585525 0.594750 0.606112 0.610298 0.629405 0.641319 0.645515 0.651366 0.675950 0.695107 0.707114 0.716836 0.735708 0.754769 0.765612 0.768820 0.771758 0.777273 0.802483 0.817490 0.832070 0.837292 0.846621 0.847634 0.851956 0.875063 0.884610 0.903895 0.906454 0.918913 0.935565 0.945789 0.965727 0.971014 0.993819 1.010167 1.020697 1.035341 1.043865 1.045352 1.060223 1.062521 1.079566 1.097542 1.105000 1.107631 1.124272 1.134640 1.168179 1.185293 1.197752 1.218929 1.265994 1.290068 1.314694 1.339250 1.355564 1.374352 1.396619 1.461729 1.514854 1.597330 1.686819 5.037969 5.053204 5.063251 5.090586 5.115495 5.131274 5.164697 5.192779 5.243918 7.212188 7.404351 7.538236 22.323253 22.399978 22.463633 22.481640 22.488377 22.513868 22.562929 22.574875 22.591691 22.600707 22.634842 22.714779 22.777242 31.467569 31.505028 41.356660 41.401066 41.443266 41.547423 191.426342 191.646748 191.814334</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="280">121.098429 121.095698 121.096045 29.119354 29.118593 29.118610 29.117504 22.044940 22.045887 15.956204 15.957969 15.956554 15.958330 15.958958 15.954164 15.957498 15.952521 15.956328 15.954124 15.957410 15.953811 15.957150 18.407445 18.392345 18.391505 17.470435 17.475419 17.477267 17.453713 17.459513 17.471982 17.450351 17.463082 17.470093 2.585736 2.338109 1.790474 2.771938 2.187346 2.876884 1.709215 1.468065 1.579931 1.834707 1.976412 1.533108 1.767901 2.313661 1.876727 1.491901 1.884109 2.038211 1.675086 1.591381 1.439848 1.361630 1.360958 1.281563 1.648564 1.566793 1.468060 1.396995 1.661233 1.430755 1.508058 1.239989 1.590028 1.785960 1.560976 1.438013 1.474093 2.008898 1.458549 2.247029 1.271728 1.395400 1.190298 1.374504 1.405324 1.833920 1.256495 1.514169 1.830352 1.277103 2.035930 1.644903 2.319362 2.128497 2.342782 2.466958 1.859239 2.341076 1.853778 1.938539 1.737348 3.396287 1.812702 2.452272 2.461415 2.231460 2.309555 2.238167 2.869928 2.444415 1.556802 1.482437 1.116751 1.478061 1.416246 1.772617 1.229673 1.628661 1.450766 1.403812 1.257513 1.288218 1.412560 1.311583 1.818777 1.440438 1.230902 1.466606 1.069812 1.215374 1.323655 1.265626 1.660208 1.380117 1.469445 1.516983 1.216740 1.633175 1.354358 1.400392 1.788126 1.444575 1.364338 1.375756 1.693941 1.448028 1.610939 1.591277 1.768104 1.455805 1.609739 1.780257 1.555554 1.731176 1.709329 1.942037 1.883847 2.385170 1.642459 1.627580 1.797430 1.666238 1.742856 2.371162 2.186709 2.303149 2.030441 2.327349 1.805786 2.109572 2.738814 2.147947 2.174567 1.658231 2.209929 2.465908 2.332472 2.710543 1.952011 2.761245 2.356142 2.210256 2.875642 2.212322 2.491746 2.430065 2.395646 2.515578 2.583869 2.643817 2.653086 2.597398 2.506737 2.507396 2.352645 2.288347 2.413135 2.278949 2.488104 2.436102 2.754686 2.629593 2.657296 2.587567 2.689872 2.540909 2.626678 2.566363 2.872638 2.773492 2.943416 2.792047 2.896519 2.847643 2.919510 2.821217 2.949993 2.916709 3.040556 2.870180 2.901943 2.935211 2.815498 2.735822 2.712530 2.839121 2.997315 2.787945 2.602542 2.706534 2.852464 2.756108 2.780578 2.758856 2.731330 2.738584 2.728009 2.801849 2.927217 3.088747 3.035284 3.149722 3.172060 4.169828 3.128170 4.832527 2.789716 2.956529 3.807437 3.871122 4.598415 5.147041 13.820958 13.859691 13.866145 13.839383 13.887518 13.853701 13.868686 13.905778 13.872167 29.653280 29.741213 29.844736 57.406727 57.397871 57.406309 57.407996 57.410585 57.412094 57.399121 57.393707 57.384482 57.383799 57.374922 57.399883 57.394407 80.073444 80.071884 105.861285 105.856950 105.854537 105.843815 495.184342 495.170737 495.402305</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.101811664152D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11015.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-25T18:43:58.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="40">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">S S S O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">1.243897 0.329869 0.112526 -0.209018 -0.591552 -0.551278 -0.524619 -0.172382 -0.078603 -0.400006 -0.480246 -0.567909 0.522898 -0.390021 -0.408029 -0.684115 -0.179216 -0.352761 -0.358476 -0.670407 0.277677 -0.582350 0.235424 0.229170 0.239751 0.239586 0.259724 0.249287 0.238544 0.223180 0.241768 0.250236 0.227036 0.223768 0.275799 0.298136 0.282582 0.317043 0.284065 0.399025</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     </module>
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               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="40">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">S S S O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">1.043187 0.235195 0.095123 -0.248777 -0.573496 -0.508800 -0.505723 -0.190049 -0.098158 -0.380404 -0.462972 -0.547600 0.483787 -0.374435 -0.397140 -0.663338 -0.149448 -0.352700 -0.288340 -0.588252 0.286864 -0.523074 0.234222 0.232891 0.241749 0.237744 0.259863 0.250356 0.235204 0.221511 0.237409 0.244008 0.231162 0.221636 0.260801 0.296384 0.277801 0.311110 0.334747 0.379953</array>
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               <property>
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                            dictRef="x:d"
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               <property dictRef="cc:forces">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">14.5680</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.2462 8.3430 1.1404</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">26.8468 -20.4006 -6.4462 7.2462 8.3430 1.1404</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-602.5954 -121.2436 -15.5176 -181.3013 -11.3059 109.3412 -63.9287 -41.8052 -3.0759 -2.9524</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15017.5690 -2637.6395 -656.6387 198.9211 753.8043 -49.5856 5.8199 -31.2836 -21.5263 -3409.7171 -2890.6075 -526.2466 23.8342 -46.3202 -45.9724</array>
                  </list>
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               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.804E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">19.959956,-15.1673571,-4.7925989,5.3873974,6.2028515,0.8478261</scalar>
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                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-5.6536763 -0.271293 0.9013716</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000003056 0.000001490 0.000006165</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000006549 0.000002290 0.000001476</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000003520 0.000002755 0.000001387</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000468 0.000001832 -0.000001853</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002465 -0.000000506 0.000004362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001835 0.000004807 0.000000882</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000001953 -0.000000267 0.000001830</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000720 0.000000917 0.000000917</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000002382 -0.000002004 0.000003926</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000001975 -0.000002697 0.000003247</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000001644 -0.000001466 -0.000003613</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000004948 -0.000001745 -0.000001656</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000000347 -0.000007734 -0.000006348</array>
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                        id="a2"
                        x3="-0.03348515"
                        y3="2.10017012"
                        z3="-0.18510651"/>
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                        id="a3"
                        x3="2.88186358"
                        y3="3.16897848"
                        z3="-0.31744886"/>
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                        x3="1.1658326"
                        y3="-1.65383696"
                        z3="-0.63625674"/>
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                        id="a5"
                        x3="6.53005012"
                        y3="0.14201118"
                        z3="1.91929631"/>
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                        id="a6"
                        x3="6.55264023"
                        y3="-0.10506902"
                        z3="-0.92775412"/>
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                        id="a7"
                        x3="6.02302783"
                        y3="-2.34898339"
                        z3="0.64499557"/>
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                        x3="-5.25287309"
                        y3="0.06351654"
                        z3="0.05217889"/>
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                        id="a9"
                        x3="2.06413274"
                        y3="0.53936885"
                        z3="-0.52540241"/>
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                        id="a10"
                        x3="-6.31021033"
                        y3="-0.97123871"
                        z3="0.19097198"/>
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                        y3="-0.9234186"
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                        id="a40"
                        x3="7.49057304"
                        y3="-0.10468384"
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                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a40" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">344.34509999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H18N2O4S3/c1-2-14-7-3-4-10(14)5-6-11-12(16)15(13(20)21-11)8-9-22(17,18)19/h5-6,17H,2-4,7-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,11,12,15,17,10,18,20,13,19,21,22,8,9,4,5,6,7,3,2,1/E:(18,19)/CRV:5.3,6.3,10.3,11.3,12.3,13.3,16.1,18.1,19.1,20.1/rA:40SSS1O1OO1O1NNCCCC3CC3CC3CC3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;;;s8;s10;s11;s8s12;s8;s13;s14;s15;s9;s2s17;s1s18;s4s9s19;s2s3s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s16;s16;s17;s18;s18;s20;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
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      </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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000118634</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">114</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H18N2O4S3)]</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>
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                        x3="5.90411"
                        y3="-0.75326"
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                        id="a2"
                        x3="-0.03349"
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                        z3="-0.18511"/>
                  <atom elementType="S"
                        id="a3"
                        x3="2.88186"
                        y3="3.16898"
                        z3="-0.31745"/>
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                        x3="1.16583"
                        y3="-1.65384"
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                        x3="6.53005"
                        y3="0.14201"
                        z3="1.9193"/>
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                        id="a6"
                        x3="6.55264"
                        y3="-0.10507"
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                        id="a7"
                        x3="6.02303"
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                        id="a8"
                        x3="-5.25287"
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                        z3="0.05218"/>
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                        id="a9"
                        x3="2.06413"
                        y3="0.53937"
                        z3="-0.5254"/>
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                        id="a10"
                        x3="-6.31021"
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                        id="a11"
                        x3="-5.63668"
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                        id="a12"
                        x3="-4.12044"
                        y3="-1.99413"
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                        id="a13"
                        x3="-3.9918"
                        y3="-0.47445"
                        z3="-0.08634"/>
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                        id="a14"
                        x3="-5.54465"
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                        z3="0.26817"/>
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                        id="a15"
                        x3="-2.80156"
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                        z3="-0.12778"/>
                  <atom elementType="C"
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                        x3="-5.39717"
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                        z3="1.74411"/>
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                        id="a17"
                        x3="-1.5257"
                        y3="-0.34895"
                        z3="-0.29305"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.43786"
                        y3="0.04336"
                        z3="-0.71848"/>
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                        id="a19"
                        x3="-0.29699"
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                        z3="-0.3364"/>
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                        id="a20"
                        x3="4.10098"
                        y3="-0.12674"
                        z3="0.65787"/>
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                        id="a21"
                        x3="0.96821"
                        y3="-0.40882"
                        z3="-0.51012"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.7789"
                        y3="1.89083"
                        z3="-0.35853"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-7.21777"
                        y3="-0.6665"
                        z3="-0.36032"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.58487"
                        y3="-1.10728"
                        z3="1.25769"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.8396"
                        y3="-2.29673"
                        z3="-1.47964"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.00128"
                        y3="-3.16133"
                        z3="0.07526"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.49018"
                        y3="-2.43137"
                        z3="-0.94307"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.7909"
                        y3="-2.43328"
                        z3="0.80919"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.8738"
                        y3="2.08742"
                        z3="-0.37695"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.57611"
                        y3="1.67963"
                        z3="-0.08192"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.84313"
                        y3="1.35042"
                        z3="-0.02319"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.37262"
                        y3="1.74564"
                        z3="2.11062"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.60869"
                        y3="3.00964"
                        z3="1.8411"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.10196"
                        y3="1.38484"
                        z3="2.3969"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.46153"
                        y3="-1.44171"
                        z3="-0.39675"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.99763"
                        y3="0.77145"
                        z3="-1.32908"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.35645"
                        y3="-0.92342"
                        z3="-1.24373"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.64322"
                        y3="-0.90763"
                        z3="1.2830"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.23271"
                        y3="0.82788"
                        z3="1.18879"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.49057"
                        y3="-0.10468"
                        z3="2.0486"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a40" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
               </bondArray>
               <formula concise="C 13 H 18 N 2 O 4 S 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">344.34509999999983</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/C13H18N2O4S3/c1-2-14-7-3-4-10(14)5-6-11-12(16)15(13(20)21-11)8-9-22(17,18)19/h5-6,17H,2-4,7-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,11,12,15,17,10,18,20,13,19,21,22,8,9,4,5,6,7,3,2,1/E:(18,19)/CRV:5.3,6.3,10.3,11.3,12.3,13.3,16.1,18.1,19.1,20.1/rA:40SSS1O1OO1O1NNCCCC3CC3CC3CC3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;;;s8;s10;s11;s8s12;s8;s13;s14;s15;s9;s2s17;s1s18;s4s9s19;s2s3s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s16;s16;s17;s18;s18;s20;s20;s5;/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-16220.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=000118634-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">000118634</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">32 32 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="40">0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000117 0.000020 0.040172 0.011136</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.203452e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2160.3421720412</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">280</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">636</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">280</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">95</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">95</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="5.904111"
                                 y3="-0.753255"
                                 z3="0.406097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-0.033485"
                                 y3="2.10017"
                                 z3="-0.185107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="2.881864"
                                 y3="3.168978"
                                 z3="-0.317449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.165833"
                                 y3="-1.653837"
                                 z3="-0.636257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.53005"
                                 y3="0.142011"
                                 z3="1.919296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="6.55264"
                                 y3="-0.105069"
                                 z3="-0.927754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="6.023028"
                                 y3="-2.348983"
                                 z3="0.644996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-5.252873"
                                 y3="0.063517"
                                 z3="0.052179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="2.064133"
                                 y3="0.539369"
                                 z3="-0.525402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-6.31021"
                                 y3="-0.971239"
                                 z3="0.190972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.636677"
                                 y3="-2.235023"
                                 z3="-0.39655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.120442"
                                 y3="-1.994125"
                                 z3="-0.152073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.991798"
                                 y3="-0.47445"
                                 z3="-0.086339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.544649"
                                 y3="1.49097"
                                 z3="0.268167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.801557"
                                 y3="0.259445"
                                 z3="-0.127781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.397165"
                                 y3="1.929836"
                                 z3="1.744113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.525704"
                                 y3="-0.348948"
                                 z3="-0.293047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.437864"
                                 y3="0.043358"
                                 z3="-0.718481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.29699"
                                 y3="0.292227"
                                 z3="-0.336399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.100977"
                                 y3="-0.126738"
                                 z3="0.657872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.96821"
                                 y3="-0.408817"
                                 z3="-0.510116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.778901"
                                 y3="1.890829"
                                 z3="-0.358531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-7.217768"
                                 y3="-0.6665"
                                 z3="-0.360321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.584873"
                                 y3="-1.107284"
                                 z3="1.257688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.839601"
                                 y3="-2.296735"
                                 z3="-1.479643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.00128"
                                 y3="-3.161333"
                                 z3="0.075264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.490179"
                                 y3="-2.43137"
                                 z3="-0.94307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.790904"
                                 y3="-2.433278"
                                 z3="0.809192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.873803"
                                 y3="2.087415"
                                 z3="-0.376954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.576109"
                                 y3="1.679634"
                                 z3="-0.081921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.843133"
                                 y3="1.350418"
                                 z3="-0.023194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.372618"
                                 y3="1.745644"
                                 z3="2.110621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.608686"
                                 y3="3.009643"
                                 z3="1.8411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.101963"
                                 y3="1.384837"
                                 z3="2.396902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.46153"
                                 y3="-1.441707"
                                 z3="-0.39675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.997634"
                                 y3="0.771453"
                                 z3="-1.329083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.356452"
                                 y3="-0.923419"
                                 z3="-1.24373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.643223"
                                 y3="-0.907634"
                                 z3="1.282998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.232705"
                                 y3="0.827877"
                                 z3="1.188793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.490573"
                                 y3="-0.104684"
                                 z3="2.048604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a40" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 18 N 2 O 4 S 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">344.34509999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H18N2O4S3/c1-2-14-7-3-4-10(14)5-6-11-12(16)15(13(20)21-11)8-9-22(17,18)19/h5-6,17H,2-4,7-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,11,12,15,17,10,18,20,13,19,21,22,8,9,4,5,6,7,3,2,1/E:(18,19)/CRV:5.3,6.3,10.3,11.3,12.3,13.3,16.1,18.1,19.1,20.1/rA:40SSS1O1OO1O1NNCCCC3CC3CC3CC3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;;;s8;s10;s11;s8s12;s8;s13;s14;s15;s9;s2s17;s1s18;s4s9s19;s2s3s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s16;s16;s17;s18;s18;s20;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 6.614121 0.000000 5.004139 3.107913 0.000000 4.934453 3.966670 5.128932 0.000000 1.866299 7.165395 5.241643 6.207314 0.000000 1.618608 6.985102 4.956456 5.612606 2.857841 0.000000 1.617888 7.560779 6.421924 5.071211 2.843583 2.790911 0.000000 11.192438 5.607697 8.715186 6.680048 11.930195 11.847313 11.546321 0.000000 4.157403 2.636646 2.761661 2.372632 5.106746 4.552349 5.038379 7.355176 0.000000 12.218160 6.998019 10.094261 7.552580 13.003796 12.940429 12.418256 1.485916 8.539599 0.000000 11.663176 7.087621 10.088361 6.831499 12.611212 12.385408 11.706687 2.373173 8.186350 1.547895 0.000000 10.116470 5.785115 8.701567 5.319298 11.058328 10.866687 10.180925 2.357543 6.693798 2.441119 1.554596 0.000000 9.912075 4.722993 7.783008 5.319259 10.729021 10.584403 10.214963 1.378008 6.155884 2.387202 2.429295 1.526526 0.000000 11.667462 5.563228 8.611897 7.465813 12.261496 12.260586 12.194195 1.472890 7.709012 2.579635 3.785940 3.788252 2.529802 0.000000 8.780617 3.324722 6.387694 4.433890 9.554224 9.395415 9.234413 2.465710 4.889928 3.731867 3.785831 2.611250 1.398926 3.032818 0.000000 11.692224 5.702628 8.621359 7.847408 12.061736 12.412798 12.244883 2.523214 7.921809 3.414987 4.688908 4.541257 3.332597 1.546859 3.609899 0.000000 7.473581 2.869939 5.639420 3.010797 8.368433 8.106909 7.865330 3.765780 3.705405 4.849022 4.524167 3.075573 2.477922 4.455578 1.423115 4.932655 0.000000 2.825180 4.070040 3.199916 2.837139 4.065614 3.125325 3.776961 8.724863 1.473242 9.842838 9.361728 7.848576 7.474464 9.151754 6.271044 9.363808 4.997190 0.000000 6.332297 1.833298 4.287326 2.452943 7.191606 6.886579 6.919664 4.976352 2.381534 6.167113 5.907865 4.458718 3.781789 5.416679 2.513454 5.746484 1.386623 3.762586 0.000000 1.925411 4.771112 3.646811 3.552727 2.750239 2.919817 2.938166 9.375370 2.447973 10.455811 10.018911 8.469644 8.134357 9.788102 6.957828 9.778758 5.710794 1.537205 4.528379 0.000000 5.032018 2.721036 4.061996 1.266902 6.094220 5.608257 5.536218 6.264276 1.449254 7.333706 6.853646 5.341889 4.978511 6.828781 3.847583 7.146247 2.504059 2.519339 1.456836 3.355293 0.000000 4.959153 1.832660 1.688751 3.607997 5.551601 5.205402 6.082408 7.276922 1.391275 8.598087 8.486159 7.066664 6.242564 7.361183 4.867777 7.477871 3.992656 2.508958 2.620180 3.239705 2.443066 0.000000 13.144529 7.700590 10.803485 8.446049 13.958970 13.793525 13.385070 2.136327 9.361360 1.104740 2.227426 3.376297 3.243275 2.801607 4.518226 3.805811 5.701312 10.685255 6.986909 11.377260 8.191402 9.353074 0.000000 12.522989 7.435732 10.506502 7.997449 13.190893 13.355704 12.683705 2.144353 8.983105 1.109879 2.215259 2.974447 2.988465 2.968525 4.254521 3.297174 5.345563 10.280296 6.636054 10.747495 7.788585 9.030701 1.792428 0.000000 11.993878 7.397268 10.358024 7.085247 13.057892 12.596651 12.051506 2.874286 8.451217 2.183888 1.103665 2.193062 2.945572 4.181931 4.194198 5.334066 4.879712 9.598269 6.223365 10.396776 7.130954 8.765510 2.410372 3.076232 0.000000 12.150993 7.960263 10.915004 7.358418 13.089949 12.959464 12.065177 3.310635 8.894205 2.214800 1.101632 2.225221 3.359088 4.678637 4.688409 5.391661 5.298674 9.999876 6.680978 10.564270 7.516170 9.286751 2.809585 2.440866 1.786451 0.000000 9.637894 5.749617 8.506364 4.730448 10.734077 10.308740 9.645198 3.212798 6.312695 3.372033 2.223666 1.101858 2.194344 4.590500 2.894716 5.466047 2.935673 7.360197 4.240576 8.093207 4.914815 6.840051 4.165247 4.021650 2.413674 2.806328 0.000000 9.847755 5.971514 8.785239 5.221694 10.695164 10.743670 9.815667 2.990720 6.700689 2.977693 2.213594 1.107014 2.163179 4.332211 3.017861 4.742459 3.269632 7.792471 4.576919 8.223431 5.337432 7.147322 4.028978 3.125007 3.074828 2.440180 1.777881 0.000000 11.173451 4.844135 7.830944 7.109248 11.794288 11.647917 11.809612 2.103334 7.110094 3.426539 4.389286 4.156572 2.724985 1.105424 2.774485 2.190357 4.141578 8.566132 4.916458 9.301614 6.354370 6.655633 3.616420 3.975666 4.622711 5.387491 4.759656 4.797528 0.000000 12.724504 6.556937 9.577415 8.447306 13.346931 13.276470 13.247506 2.093029 8.726435 2.678115 4.038077 4.419471 3.364337 1.105471 4.033148 2.187901 5.446679 10.166723 6.435604 10.854052 7.839753 8.362255 2.448178 3.092174 4.278736 4.877509 5.211995 5.046533 1.775155 0.000000 9.006887 2.912467 6.014095 5.047098 9.648320 9.550771 9.630205 2.732882 4.999127 4.178107 4.560556 3.582471 2.157212 2.720815 1.096763 3.159459 2.167091 6.453120 2.775015 7.132076 4.225912 4.665586 4.828980 4.656348 4.939817 5.508129 3.945473 3.988420 2.189048 3.747925 0.000000 10.712659 4.921802 7.781318 7.055229 11.021634 11.489914 11.268695 2.800283 7.059425 3.849775 4.871289 4.378270 3.146502 2.198443 3.112469 1.103608 4.274325 8.479695 4.971023 8.798756 6.327275 6.630157 4.474245 3.709551 5.602041 5.556405 5.248921 4.415371 2.560473 3.109175 2.654938 0.000000 12.196849 6.001293 8.762087 8.589497 12.473105 12.855576 12.862438 3.465040 8.400877 4.366060 5.702138 5.587961 4.297470 2.187370 4.395458 1.104595 5.701356 9.858518 6.351375 10.272024 7.776223 7.788874 4.577054 4.271112 6.264048 6.430649 6.468717 5.830485 2.512035 2.530384 3.725172 1.788351 0.000000 12.356397 6.633619 9.553010 8.441235 12.701987 13.168604 12.807263 2.822156 8.714345 3.234283 4.596004 4.673444 3.751830 2.203038 4.305022 1.104490 5.584262 10.124894 6.508644 10.459879 7.852089 8.363998 3.613210 2.782387 5.352608 5.105664 5.704407 4.737069 3.113883 2.540922 4.059313 1.789629 1.786682 0.000000 7.441182 3.824787 6.334807 2.646771 8.469804 8.142204 7.610978 4.103842 4.046173 4.906776 4.249847 2.726691 2.726572 5.070954 2.182186 5.607122 1.099543 5.129619 2.089575 5.812302 2.642603 4.648403 5.808317 5.394224 4.590342 4.877422 2.322351 2.804192 4.909043 6.000067 3.137568 4.992049 6.482391 6.109620 0.000000 2.995036 4.395917 2.831338 3.792247 4.166689 2.730826 4.211452 9.379815 2.106702 10.564052 10.135505 8.656612 8.180936 9.701756 6.923458 9.952318 5.730265 1.102860 4.433833 2.182984 3.352783 2.667911 11.348632 11.054885 10.305709 10.835925 8.153185 8.689295 9.018908 10.685703 6.988322 9.101743 10.360547 10.782442 5.964042 0.000000 3.039976 4.664166 4.222670 2.387749 4.605605 3.314386 3.565129 8.762072 2.079864 9.772667 9.127672 7.631649 7.452376 9.345839 6.369112 9.679570 5.006921 1.103255 3.955842 2.192056 2.550824 3.345480 10.614167 10.252846 9.301024 9.711599 7.017170 7.588074 8.806448 10.333511 6.715273 8.838218 10.264446 10.394415 4.919243 1.814109 0.000000 2.429898 4.971961 4.445207 3.221462 3.136941 3.741155 2.854471 9.033193 2.803151 10.013361 9.523623 7.969591 7.768930 9.549878 6.699818 9.486437 5.432665 2.225416 4.425765 1.100054 3.258799 3.741886 10.987255 10.230076 9.974254 9.977686 7.626439 7.603836 9.179624 10.629756 6.991262 8.484017 10.062522 10.072977 5.400490 3.125365 2.542998 0.000000 2.430265 4.659046 3.094235 4.346886 2.506360 3.276012 3.686924 9.583962 2.779282 10.741765 10.454634 8.918334 8.424041 9.842962 7.178950 9.708609 6.061356 2.210189 4.809498 1.100236 3.882349 3.089536 11.651019 10.989522 10.878194 11.040299 8.649304 8.669344 9.325582 10.916532 7.197878 8.703083 10.101415 10.419937 6.331609 2.529455 3.122823 1.835310 0.000000 2.373886 8.152441 6.128235 7.043486 1.000092 3.120645 3.026662 12.899978 6.040411 13.952180 13.521901 11.967817 11.685014 13.252663 10.526024 13.050892 9.318597 4.909493 8.154257 3.663875 7.012900 6.511495 14.914887 14.133256 13.962348 13.973807 11.616389 11.585776 12.789309 14.338566 10.639321 12.006784 13.465982 13.678341 9.375902 4.937308 5.347967 4.004121 3.496091 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H18N2O4S3</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="5.449532"
                                 y3="-0.975516"
                                 z3="0.344977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-0.476778"
                                 y3="1.896416"
                                 z3="-0.269396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="2.443171"
                                 y3="2.946994"
                                 z3="-0.440593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.700557"
                                 y3="-1.872236"
                                 z3="-0.65099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.089082"
                                 y3="-0.052946"
                                 z3="1.835921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="6.093398"
                                 y3="-0.358014"
                                 z3="-1.005587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.56169"
                                 y3="-2.566655"
                                 z3="0.615639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-5.705031"
                                 y3="-0.107565"
                                 z3="0.039961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.610738"
                                 y3="0.318026"
                                 z3="-0.59012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-6.766813"
                                 y3="-1.133719"
                                 z3="0.206012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-6.103291"
                                 y3="-2.412712"
                                 z3="-0.359579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.584407"
                                 y3="-2.174852"
                                 z3="-0.128963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.447582"
                                 y3="-0.65485"
                                 z3="-0.094963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.988188"
                                 y3="1.325499"
                                 z3="0.228527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.253861"
                                 y3="0.071793"
                                 z3="-0.158334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.829642"
                                 y3="1.793523"
                                 z3="1.694333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.982155"
                                 y3="-0.546525"
                                 z3="-0.318652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.98073"
                                 y3="-0.189014"
                                 z3="-0.781109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.75045"
                                 y3="0.087177"
                                 z3="-0.382269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.651171"
                                 y3="-0.33455"
                                 z3="0.594509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.510078"
                                 y3="-0.623887"
                                 z3="-0.549086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.333442"
                                 y3="1.67408"
                                 z3="-0.44915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-7.676073"
                                 y3="-0.8355"
                                 z3="-0.346042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-7.035793"
                                 y3="-1.246589"
                                 z3="1.276871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.312995"
                                 y3="-2.495381"
                                 z3="-1.439981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.469815"
                                 y3="-3.327305"
                                 z3="0.133142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.961131"
                                 y3="-2.631401"
                                 z3="-0.914571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.25139"
                                 y3="-2.59608"
                                 z3="0.839101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.318158"
                                 y3="1.905166"
                                 z3="-0.432538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-7.02074"
                                 y3="1.512413"
                                 z3="-0.119274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.289217"
                                 y3="1.164871"
                                 z3="-0.075756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.803882"
                                 y3="1.611451"
                                 z3="2.0585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.035039"
                                 y3="2.876175"
                                 z3="1.770537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.533313"
                                 y3="1.265625"
                                 z3="2.362216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.924206"
                                 y3="-1.64149"
                                 z3="-0.400442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.540569"
                                 y3="0.52356"
                                 z3="-1.409694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.891225"
                                 y3="-1.165836"
                                 z3="-1.286063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.193161"
                                 y3="-1.100153"
                                 z3="1.238092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.790962"
                                 y3="0.629964"
                                 z3="1.105087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.049083"
                                 y3="-0.301997"
                                 z3="1.96459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a40" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a39" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 18 N 2 O 4 S 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">344.34509999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H18N2O4S3/c1-2-14-7-3-4-10(14)5-6-11-12(16)15(13(20)21-11)8-9-22(17,18)19/h5-6,17H,2-4,7-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,11,12,15,17,10,18,20,13,19,21,22,8,9,4,5,6,7,3,2,1/E:(18,19)/CRV:5.3,6.3,10.3,11.3,12.3,13.3,16.1,18.1,19.1,20.1/rA:40SSS1O1OO1O1NNCCCC3CC3CC3CC3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;;;s8;s10;s11;s8s12;s8;s13;s14;s15;s9;s2s17;s1s18;s4s9s19;s2s3s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s16;s16;s17;s18;s18;s20;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4654911 0.0740658 0.0670755</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= 16290 NPrTT= 79914 LenC2= 12138 LenP2D= 36184.</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= 280 RedAO= T EigKep= 1.23D-03 NBF= 280</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280</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= 253 253 254 254 254 MxSgAt= 40 MxSgA2= 40.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2108.44862375530</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2107.49868449694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.949939258360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2108.20536796419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.706683467255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2107.59741031120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.607957652994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2109.13999453483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.542584223636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2108.96980665894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.170187875898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2109.18322265774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.213415998807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2109.22019628084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036973623095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2109.22633528088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006139000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2109.22737200655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001036725665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2109.22778181217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000409805623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2109.22780044687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018634693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2109.22780660375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006156885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2109.22790778450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000101180754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2109.22790247551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005308995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2109.22790857202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006096509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2109.22790836763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000204390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2109.22790865757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000289941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2109.22790869392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2109.22790869603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2109.22790869639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2109.22790869653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2109.22790869656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</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">-2109.22790870</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.101811640903e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.294026465891e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.922644744250e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=785189000.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      257650 IEndB=      257650 NGot=   939524096 MDV=   165428977</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   165428977 LenY=   165350136</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  39340 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523412 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=784943398.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 2.68D+03 4.82D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 120 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 9.99D+02 4.60D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 3.14D+00 1.98D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 2.77D-03 5.61D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 9.69D-07 7.66D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">16 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 9.01D-11 7.18D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 2.53D-14 1.80D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.91D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 586 with 123 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 295.73 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">503.181 41.952 241.941 -17.969 2.787 142.061</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1072.274 130.507 573.067 -71.381 -0.506 287.764</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">PT3539.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-25T18:58:58.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="95">-88.31201 -88.12344 -88.05459 -18.79981 -18.78056 -18.78003 -18.75442 -14.07645 -14.06803 -10.01886 -10.01087 -9.98409 -9.97060 -9.96905 -9.96440 -9.96297 -9.94465 -9.93793 -9.93760 -9.93701 -9.91946 -9.91777 -7.90272 -7.72482 -7.65640 -5.92233 -5.92167 -5.91956 -5.74723 -5.74280 -5.73503 -5.67982 -5.67318 -5.66700 -0.99738 -0.96996 -0.92124 -0.91571 -0.90641 -0.89431 -0.78705 -0.76823 -0.75376 -0.73131 -0.71929 -0.70011 -0.68385 -0.65274 -0.63475 -0.61213 -0.59227 -0.58216 -0.57964 -0.53952 -0.50861 -0.50403 -0.48720 -0.48203 -0.47233 -0.45820 -0.45176 -0.44625 -0.43217 -0.42305 -0.41776 -0.41306 -0.40612 -0.40362 -0.39095 -0.38894 -0.38375 -0.37623 -0.37207 -0.36645 -0.35859 -0.35460 -0.34911 -0.34691 -0.34419 -0.33763 -0.33485 -0.32196 -0.31889 -0.30835 -0.28263 -0.28147 -0.27229 -0.25800 -0.25344 -0.24195 -0.23824 -0.23161 -0.22141 -0.19421 -0.18019</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="185">-0.11915 -0.10771 -0.06575 -0.05944 -0.02683 -0.01361 -0.00611 0.01582 0.01990 0.04110 0.04435 0.04598 0.04990 0.05723 0.07534 0.07616 0.08586 0.08630 0.09185 0.09610 0.10183 0.10677 0.11108 0.12131 0.12409 0.13222 0.13466 0.13933 0.14736 0.16134 0.16847 0.17277 0.17724 0.18240 0.18642 0.18764 0.19959 0.20406 0.20936 0.22120 0.23108 0.23154 0.23690 0.24289 0.24498 0.24903 0.25774 0.26685 0.27172 0.27847 0.28545 0.28779 0.30209 0.30800 0.31549 0.32728 0.33223 0.33656 0.34270 0.34919 0.35527 0.36411 0.36669 0.36983 0.37744 0.38096 0.38591 0.39252 0.39922 0.40541 0.41203 0.42928 0.44978 0.46828 0.47556 0.48254 0.48653 0.50264 0.50605 0.51030 0.51785 0.52553 0.52809 0.53416 0.55152 0.56108 0.56769 0.57714 0.58553 0.59475 0.60611 0.61030 0.62941 0.64132 0.64552 0.65136 0.67595 0.69511 0.70712 0.71684 0.73570 0.75477 0.76561 0.76882 0.77176 0.77727 0.80248 0.81749 0.83207 0.83729 0.84662 0.84763 0.85195 0.87506 0.88461 0.90389 0.90645 0.91891 0.93557 0.94579 0.96573 0.97102 0.99382 1.01017 1.02070 1.03536 1.04386 1.04535 1.06023 1.06252 1.07957 1.09754 1.10500 1.10763 1.12427 1.13464 1.16818 1.18529 1.19776 1.21893 1.26599 1.29007 1.31470 1.33925 1.35557 1.37435 1.39661 1.46173 1.51486 1.59733 1.68682 5.03797 5.05320 5.06325 5.09058 5.11549 5.13127 5.16470 5.19278 5.24392 7.21219 7.40435 7.53824 22.32325 22.39998 22.46363 22.48164 22.48838 22.51387 22.56293 22.57487 22.59169 22.60071 22.63484 22.71478 22.77724 31.46757 31.50503 41.35666 41.40107 41.44327 41.54742 191.42634 191.64675 191.81433</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="40">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">S S S O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="40">1.043190 0.235158 0.095120 -0.248774 -0.573499 -0.508803 -0.505723 -0.190049 -0.098165 -0.380432 -0.462964 -0.547595 0.483813 -0.374439 -0.397157 -0.663325 -0.149456 -0.352695 -0.288326 -0.588247 0.286862 -0.523042 0.234230 0.232893 0.241750 0.237743 0.259858 0.250349 0.235202 0.221512 0.237418 0.244006 0.231159 0.221632 0.260807 0.296382 0.277799 0.311108 0.334747 0.379954</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">S S S O O O O N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">1.043190 0.235158 0.095120 -0.248774 -0.193545 -0.508803 -0.505723 -0.190049 -0.098165 0.086692 0.016528 -0.037389 0.483813 0.082275 -0.159740 0.033472 0.111351 0.221486 -0.288326 0.057608 0.286862 -0.523042</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">-5.64951953e+00 -2.23228470e-01 9.39942406e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.03180837e+02 4.19523872e+01 2.41940802e+02 -1.79687899e+01 2.78666514e+00 1.42060682e+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">-8.2484 -2.7432 0.0007 0.0017 0.0022 3.2652 13.2204 19.5702 23.4231</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="114">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="114">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="114">13.2124 19.5156 23.3360 29.4781 42.4175 49.1701 61.9574 75.3772 94.9801 108.5576 112.6761 120.5099 151.6597 167.4119 169.2176 187.9566 195.9979 209.9848 230.3889 235.4800 260.2546 278.1367 298.9912 312.8521 322.8748 342.7249 366.7681 379.6794 391.8621 396.9156 424.3557 470.5863 490.8765 522.1946 523.5474 538.9051 552.9599 587.6908 600.7229 636.1581 653.2670 708.2605 717.6150 759.1522 784.7410 789.2728 840.4731 842.0290 864.0362 883.2087 909.0349 926.8453 928.6564 932.4353 941.0966 956.1069 978.6129 1023.9927 1046.2981 1051.4218 1061.1977 1071.7297 1081.0810 1112.8140 1128.6992 1146.2248 1162.9415 1198.0604 1205.3521 1222.4281 1230.4810 1250.7568 1255.9326 1263.3599 1289.2913 1293.3180 1305.0909 1307.0069 1317.3721 1343.4991 1344.8067 1377.1191 1393.1544 1394.6865 1414.8141 1423.3595 1443.3368 1463.1360 1472.0014 1478.2832 1479.0765 1489.7378 1495.4743 1579.8276 1603.3592 1636.9650 2960.7700 2992.2688 3001.4136 3003.7823 3027.0577 3032.8186 3047.4227 3055.9947 3062.9948 3078.1712 3090.6411 3099.4515 3102.8962 3103.3437 3105.2299 3123.2487 3163.0229 3497.4280</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="114">9.8336 7.0930 5.7573 5.1628 4.2510 5.1102 6.6044 3.7372 4.8834 3.1514 5.2997 8.4461 4.1330 2.3498 2.1714 2.0907 2.2278 2.8943 2.1844 2.3737 4.9935 4.4726 4.6355 6.4177 4.1225 6.6047 3.6003 6.4755 3.7545 6.8655 2.9618 3.9356 8.9762 17.2430 5.5306 4.8578 10.7875 5.3935 3.0884 4.1372 3.5789 3.9767 6.5874 2.5173 1.5026 1.1691 1.5435 10.8442 1.9129 1.6886 4.3268 3.8379 1.7183 1.8162 2.3420 6.3021 2.3408 1.7339 2.4981 2.2595 1.7969 1.7727 1.9110 2.2440 2.5471 1.9428 1.3707 2.3568 1.5715 1.3037 2.3237 1.3471 1.8059 1.4620 1.2744 1.4299 1.4588 2.0760 1.3948 1.4705 1.3119 2.1574 1.2654 1.4187 1.1211 2.9304 1.1059 1.0999 1.0433 1.0861 1.0776 1.0815 1.1410 7.5083 7.7724 7.1287 1.0665 1.0357 1.0662 1.0602 1.0673 1.0585 1.0932 1.1029 1.0547 1.0963 1.1000 1.1015 1.1041 1.1063 1.0903 1.0876 1.1123 1.0664</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="114">0.0010 0.0016 0.0018 0.0026 0.0045 0.0073 0.0149 0.0125 0.0260 0.0219 0.0396 0.0723 0.0560 0.0388 0.0366 0.0435 0.0504 0.0752 0.0683 0.0775 0.1993 0.2039 0.2442 0.3701 0.2532 0.4571 0.2853 0.5500 0.3397 0.6373 0.3142 0.5135 1.2743 2.7703 0.8932 0.8312 1.9434 1.0975 0.6566 0.9865 0.8999 1.1753 1.9987 0.8548 0.5452 0.4291 0.6424 4.5300 0.8414 0.7761 2.1066 1.9425 0.8731 0.9304 1.2221 3.3943 1.3208 1.0712 1.6112 1.4717 1.1923 1.1997 1.3159 1.6372 1.9118 1.5039 1.0922 1.9931 1.3452 1.1478 2.0729 1.2416 1.6783 1.3748 1.2482 1.4091 1.4639 2.0895 1.4262 1.5638 1.3978 2.4105 1.4470 1.6259 1.3222 3.4979 1.3574 1.3874 1.3319 1.3984 1.3890 1.4142 1.5035 11.0411 11.7725 11.2549 5.5083 5.4636 5.6591 5.6361 5.7622 5.7366 5.9818 6.0688 5.8301 6.1199 6.1909 6.2343 6.2632 6.2773 6.1944 6.2506 6.5568 7.6857</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="114">1.0311 0.2680 0.3076 0.0892 0.4290 0.2978 0.6338 0.0969 1.4755 0.2727 6.1978 1.9218 0.6068 12.5988 20.4274 6.9929 1.8018 5.1768 3.0387 19.7472 26.5795 3.5810 58.9884 20.1949 1.7178 1.1513 66.1785 91.0535 3.1404 3.2346 1.0137 16.7470 78.4800 5.9235 11.6077 11.5313 74.3005 19.8639 25.0002 13.2249 5.9485 15.9072 13.6917 0.9615 4.0728 16.7793 21.1901 70.6320 22.4808 22.6387 53.8191 29.1527 13.1366 12.6178 3.4009 46.4603 45.6511 34.4056 3.7570 12.9207 41.6233 13.2190 28.4799 3.3791 0.6431 484.1499 8.9665 28.6998 2.0394 1.6885 335.8533 18.3933 60.4181 196.0025 6.3563 135.7032 64.9903 129.4787 56.9724 94.1499 35.1723 115.2073 22.9516 52.2049 18.4943 82.5493 105.5214 5.3400 9.6915 13.9952 2.6418 15.4343 7.8975 736.4624 689.1884 724.0180 106.7611 25.3580 6.7630 56.4441 17.9272 4.4695 53.7987 9.0641 6.5492 8.0704 25.7895 45.5079 30.9099 1.0596 1.2183 8.7876 2.6258 50.9658</array>
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                        id="a3"
                        x3="2.881864"
                        y3="3.168978"
                        z3="-0.317449"/>
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                        x3="6.023028"
                        y3="-2.348983"
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                        z3="-0.525402"/>
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                        id="a28"
                        x3="-3.790904"
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                        id="a29"
                        x3="-4.873803"
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                        z3="-0.376954"/>
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                        id="a30"
                        x3="-6.576109"
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                        z3="-0.081921"/>
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                        id="a31"
                        x3="-2.843133"
                        y3="1.350418"
                        z3="-0.023194"/>
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                        id="a32"
                        x3="-4.372618"
                        y3="1.745644"
                        z3="2.110621"/>
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                        x3="-5.608686"
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                        z3="1.8411"/>
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                        x3="-6.101963"
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                        z3="2.396902"/>
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                        x3="-1.46153"
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                        z3="-1.329083"/>
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                        x3="3.356452"
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                        z3="-1.24373"/>
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                        id="a38"
                        x3="3.643223"
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                        y3="0.827877"
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                        z3="2.048604"/>
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                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a40" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">344.34509999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H18N2O4S3/c1-2-14-7-3-4-10(14)5-6-11-12(16)15(13(20)21-11)8-9-22(17,18)19/h5-6,17H,2-4,7-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,14,11,12,15,17,10,18,20,13,19,21,22,8,9,4,5,6,7,3,2,1/E:(18,19)/CRV:5.3,6.3,10.3,11.3,12.3,13.3,16.1,18.1,19.1,20.1/rA:40SSS1O1OO1O1NNCCCC3CC3CC3CC3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;;;s8;s10;s11;s8s12;s8;s13;s14;s15;s9;s2s17;s1s18;s4s9s19;s2s3s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s16;s16;s17;s18;s18;s20;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
