<?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-KIMIK2157</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000005356</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-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="-2.6129"
                        y3="-1.1106"
                        z3="-0.1204"/>
                  <atom elementType="S"
                        id="a2"
                        x3="4.1731"
                        y3="-0.1081"
                        z3="-0.0652"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.7082"
                        y3="-1.2599"
                        z3="-1.5601"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.1058"
                        y3="-2.1923"
                        z3="0.7025"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.6475"
                        y3="-0.7868"
                        z3="1.1328"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.5261"
                        y3="-0.6286"
                        z3="-1.3788"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.7741"
                        y3="0.3526"
                        z3="0.2582"/>
                  <atom elementType="N" id="a8" x3="4.6325" y3="1.5358" z3="0.0144"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.7109"
                        y3="0.6526"
                        z3="-0.0702"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.2219"
                        y3="-0.6692"
                        z3="0.5035"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.7669"
                        y3="1.8079"
                        z3="0.2620"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.3658"
                        y3="1.6009"
                        z3="-0.3076"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.3340"
                        y3="0.2414"
                        z3="0.1798"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.2926"
                        y3="0.2634"
                        z3="-1.0615"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.4117"
                        y3="0.1130"
                        z3="1.3467"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.4353"
                        y3="0.0268"
                        z3="0.0296"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.6813"
                        y3="0.1557"
                        z3="-1.1370"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.8005"
                        y3="0.0054"
                        z3="1.2715"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.8198"
                        y3="0.5724"
                        z3="-1.1585"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.7051"
                        y3="0.8733"
                        z3="0.3350"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.1515"
                        y3="-0.6257"
                        z3="1.5953"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.9038"
                        y3="-1.4820"
                        z3="0.2350"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.1832"
                        y3="2.7384"
                        z3="-0.1409"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.7090"
                        y3="1.9276"
                        z3="1.3512"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.3927"
                        y3="1.5500"
                        z3="-1.4020"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.7433"
                        y3="2.4597"
                        z3="-0.0291"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.2788"
                        y3="0.3618"
                        z3="-1.9803"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.0755"
                        y3="0.0968"
                        z3="2.3179"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.1551"
                        y3="0.1804"
                        z3="-2.1144"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.3680"
                        y3="-0.0877"
                        z3="2.1931"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.0016"
                        y3="1.9696"
                        z3="-0.8406"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.0868"
                        y3="1.8627"
                        z3="0.8758"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
               </bondArray>
               <formula concise="C 10 H 14 N 2 O 4 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.2479999999998</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/C10H14N2O4S2/c11-18(15,16)10-5-3-9(4-6-10)12-7-1-2-8-17(12,13)14/h3-6H,1-2,7-8,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,14,15,17,18,12,10,13,16,8,7,3,4,5,6,1,2/E:(3,4)(5,6)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:32SSO1O1O1O1NNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;s1s9;s9;s7s11;s7;s13;s13;s2;s14s16;s15s16;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s17;s18;s8;s8;/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-29949.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=000005356.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000005356</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">32 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 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="32">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 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="32">0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 1 1 2 2 2 2 7 7 8 8 9 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">3 4 7 10 5 6 8 16 12 13 31 32 10 11 19 20 21 22 12 23 24 25 26 14 15 17 27 18 28 17 18 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.4506 1.4507 1.7285 1.7813 1.4563 1.4564 1.7087 1.7456 1.4928 1.4465 1.0273 1.0273 1.5216 1.5285 1.0967 1.0961 1.0949 1.0944 1.5266 1.0961 1.0973 1.0959 1.0966 1.3907 1.3908 1.3949 1.0865 1.395 1.0867 1.395 1.3949 1.0865 1.0863</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">3 3 3 4 4 7 5 5 5 6 6 8 1 1 12 2 2 31 10 10 10 11 11 19 1 1 1 9 9 21 9 9 9 12 12 23 7 7 7 11 11 25 7 7 14 13 13 17 13 13 18 2 2 17 14 14 16 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 8 8 8 9 9 9 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 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">4 7 10 7 10 10 6 8 16 8 16 16 12 13 13 31 32 32 11 19 20 19 20 20 9 21 22 21 22 22 12 23 24 23 24 24 11 25 26 25 26 26 14 15 15 17 27 27 18 28 28 17 18 18 16 29 29 16 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">120.6129 109.6575 108.2879 109.7137 107.5686 98.7344 119.7655 108.8112 108.3991 108.7041 108.5359 100.998 115.6253 113.9643 115.9986 117.6489 117.6527 113.8667 112.0963 110.0313 109.0886 109.4077 109.1276 106.949 111.9304 107.5188 107.0285 111.2292 110.6349 108.3128 112.5361 109.0987 109.3164 109.0592 109.6784 106.9956 109.6187 110.4496 109.4876 110.8781 108.6657 107.6928 119.7187 119.6979 120.5834 119.7133 121.2866 119.0 119.7155 120.7214 119.563 119.9869 120.0144 119.9987 119.9971 118.7564 121.2455 119.9919 118.7487 121.2582</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="88">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">3 3 4 4 10 10 3 3 3 4 4 4 7 7 7 5 5 6 6 16 16 5 5 6 6 8 8 1 1 1 13 13 13 1 1 12 12 11 11 11 19 19 19 20 20 20 10 10 10 19 19 19 20 20 20 9 9 9 23 23 23 24 24 24 7 7 15 15 7 7 14 14 13 13 27 27 13 13 28 28 2 2 18 18 2 2 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 16 16 16 16 16 16 12 12 12 12 12 12 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">12 13 12 13 12 13 9 21 22 9 21 22 9 21 22 31 32 31 32 31 32 17 18 17 18 17 18 11 25 26 11 25 26 14 15 14 15 1 21 22 1 21 22 1 21 22 12 23 24 12 23 24 12 23 24 7 25 26 7 25 26 7 25 26 17 27 17 27 18 28 18 28 16 29 16 29 16 30 16 30 14 29 14 29 15 30 15 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">57.0652 -81.1137 -168.3138 53.5073 -56.014 165.8071 -61.2903 176.2695 60.0844 166.8584 44.4181 -71.767 52.8657 -69.5745 174.2404 137.1501 -5.0504 5.1572 -137.0433 -108.9032 108.8963 -155.7414 24.2427 -24.1852 155.799 90.0018 -90.014 62.3537 -60.106 -178.5318 -160.3284 77.2118 -41.2139 78.0135 -101.9668 -60.0035 120.0162 -59.5997 60.7 -178.871 62.388 -177.3123 -56.8834 179.4217 -60.2785 60.1504 60.8978 -177.9164 -61.2276 -61.4453 59.7405 176.4293 -178.1461 -56.9603 59.7284 -60.1102 62.0943 -179.7298 178.6815 -59.1141 59.0618 61.8103 -175.9852 -57.8093 -179.9782 -0.0679 0.0019 179.9123 179.9841 -0.0967 0.004 179.9231 -0.0091 -179.6531 -179.9215 0.4346 -0.0027 179.6062 -179.9228 -0.3139 179.9946 -0.3705 0.0104 179.6453 -179.9886 0.4125 -0.0044 -179.6033</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">191</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 10440 NPrTT= 51778 LenC2= 8976 LenP2D= 28274.</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= 224 RedAO= T EigKep= 5.92D-04 NBF= 224</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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 13 out of a maximum of 191</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="90">0.00608 0.00716 0.00786 0.01019 0.01155 0.01270 0.01756 0.01808 0.02085 0.02155 0.02169 0.02174 0.02188 0.02204 0.02220 0.02250 0.02627 0.03157 0.03769 0.04424 0.04732 0.04750 0.05047 0.05614 0.05826 0.06256 0.07300 0.07798 0.08305 0.08512 0.08645 0.09066 0.09084 0.10253 0.10691 0.10956 0.11754 0.12261 0.12391 0.13006 0.13273 0.15060 0.15742 0.15981 0.16001 0.16054 0.16099 0.16969 0.17299 0.17875 0.18740 0.20004 0.20516 0.22025 0.22321 0.23179 0.24984 0.25221 0.27572 0.28920 0.29239 0.29459 0.29685 0.31697 0.33043 0.33993 0.34072 0.34094 0.34123 0.34136 0.34218 0.34270 0.34354 0.35230 0.35236 0.35295 0.35364 0.39358 0.42471 0.42933 0.43193 0.43347 0.46543 0.46566 0.47153 0.47893 0.51000 0.91899 0.93234 0.94424</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.69620336D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00090925 0.00000052</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000044 0.00000029</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="181">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="181">3.08923 3.06856 3.81484 3.64559 3.07724 3.07933 3.49001 3.54884 2.83040 2.69749 1.95419 1.95419 2.89397 2.92496 2.09168 2.09278 2.08031 2.08237 2.91927 2.09090 2.09129 2.10107 2.09025 2.69546 2.69645 2.66084 2.06649 2.65801 2.06477 2.65202 2.65546 2.06851 2.06788 2.10527 1.93923 1.88530 1.89699 1.93849 1.64292 2.15955 1.85522 1.88366 1.85209 1.87985 1.80203 1.82980 1.94265 2.06349 1.87809 1.87938 1.97240 1.97928 1.90142 1.87485 1.92607 1.91340 1.86470 1.87375 1.79603 1.81788 2.00249 1.99773 1.95181 1.99786 1.89524 1.91549 1.88541 1.89218 1.87366 1.92773 1.95849 1.86130 1.93439 1.89858 1.88037 2.15029 2.04507 2.08760 2.10054 2.10475 2.07789 2.10108 2.07911 2.10299 2.05963 2.06564 2.15773 2.05926 2.12315 2.10005 2.05920 2.11857 2.10536 0.80572 -1.44476 -3.12139 0.91131 -1.13373 2.89898 -0.92829 -3.04752 1.19672 3.00963 0.89040 -1.14855 1.05754 -1.06169 -3.10064 2.21546 0.08418 -0.11230 -2.24358 -2.08730 2.06460 -2.72107 0.40080 -0.35226 2.76961 1.60244 -1.55887 1.21939 -0.94853 -3.00358 -2.88787 1.22739 -0.82766 1.97364 -1.19076 -0.14563 2.97315 -1.10874 0.87534 -3.11708 1.04357 3.02765 -0.96477 3.05742 -1.24169 1.04907 1.07758 -3.09758 -1.05432 -1.06113 1.04689 3.09015 -3.11035 -1.00233 1.04094 -1.15830 1.02339 3.08766 3.01143 -1.09006 0.97421 0.98625 -3.11524 -1.05097 3.07336 -0.07178 -0.04490 3.09316 -3.09888 0.04079 0.02076 -3.12276 0.03170 3.13250 -3.10640 -0.00561 0.01520 -3.11488 -3.12444 0.02867 3.12648 0.02512 0.00573 -3.09562 3.13328 -0.01973 -0.02923 3.10095</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="181">-0.00003 0.00002 0.00006 0.00004 0.00000 0.00003 -0.00012 0.00009 0.00014 0.00015 0.00001 0.00001 0.00004 0.00004 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00003 0.00007 0.00005 -0.00001 0.00002 0.00000 0.00003 0.00006 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 -0.00003 -0.00002 0.00008 0.00000 -0.00001 0.00003 0.00005 0.00006 -0.00004 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00002 -0.00002 0.00001 0.00006 -0.00005 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00003 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="181">0.00015 0.00019 -0.00046 -0.00013 0.00012 0.00013 -0.00056 0.00020 0.00021 0.00033 0.00004 0.00004 0.00002 0.00000 0.00002 0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00006 -0.00003 0.00004 0.00000 0.00006 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00008 0.00002 -0.00002 -0.00010 -0.00010 0.00012 0.00026 -0.00012 -0.00013 -0.00015 -0.00017 0.00036 -0.00003 -0.00004 -0.00020 0.00007 0.00007 -0.00017 0.00009 -0.00002 0.00001 -0.00002 -0.00002 -0.00006 0.00008 0.00007 0.00006 -0.00002 -0.00014 -0.00001 -0.00005 -0.00002 0.00006 0.00002 -0.00001 0.00001 -0.00010 -0.00007 0.00001 0.00001 0.00006 0.00009 -0.00001 -0.00012 0.00014 -0.00005 -0.00002 0.00007 -0.00006 -0.00004 0.00010 -0.00011 -0.00002 0.00014 -0.00008 0.00020 -0.00012 -0.00008 0.00012 -0.00004 -0.00001 0.00029 0.00003 0.00033 -0.00005 0.00026 -0.00024 -0.00030 -0.00033 -0.00025 -0.00030 -0.00034 -0.00018 -0.00023 -0.00027 -0.00024 -0.00012 -0.00038 -0.00026 -0.00028 -0.00016 0.00022 0.00024 0.00033 0.00034 0.00025 0.00026 0.00018 0.00029 0.00021 -0.00003 0.00007 -0.00001 -0.00098 -0.00104 -0.00075 -0.00080 0.00032 0.00045 0.00027 0.00035 0.00048 0.00030 0.00028 0.00041 0.00023 -0.00013 -0.00016 -0.00012 -0.00016 -0.00019 -0.00015 -0.00007 -0.00010 -0.00006 -0.00009 -0.00024 -0.00008 -0.00004 -0.00019 -0.00004 -0.00006 -0.00021 -0.00005 -0.00009 -0.00011 -0.00003 -0.00006 0.00008 0.00004 0.00003 -0.00001 0.00000 0.00000 0.00003 0.00002 0.00000 0.00003 0.00004 0.00007 0.00004 0.00004 0.00003 0.00003 -0.00004 -0.00007 -0.00003 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="181">-0.00010 0.00009 0.00050 -0.00028 -0.00001 0.00004 -0.00043 0.00013 0.00028 0.00007 -0.00001 -0.00002 0.00010 0.00006 0.00003 -0.00001 0.00003 0.00004 0.00003 0.00002 0.00004 0.00002 -0.00004 0.00005 0.00015 0.00005 -0.00003 -0.00003 0.00001 0.00004 0.00010 0.00004 0.00004 -0.00006 -0.00001 0.00004 0.00008 -0.00005 0.00003 0.00000 0.00004 -0.00002 -0.00016 -0.00010 0.00031 0.00001 -0.00002 0.00026 0.00042 0.00050 0.00009 -0.00012 0.00011 -0.00003 0.00002 -0.00002 0.00005 0.00012 0.00022 0.00008 -0.00013 -0.00010 -0.00011 0.00014 0.00002 -0.00011 0.00012 -0.00013 -0.00004 0.00001 -0.00028 0.00011 0.00023 -0.00023 0.00016 0.00019 -0.00013 -0.00006 -0.00002 0.00017 -0.00015 0.00000 0.00009 -0.00010 0.00002 0.00018 -0.00020 0.00015 -0.00004 -0.00010 0.00013 -0.00016 0.00002 0.00023 -0.00009 0.00021 -0.00012 0.00018 -0.00015 0.00004 0.00002 0.00002 0.00014 0.00012 0.00012 0.00005 0.00003 0.00003 -0.00055 -0.00119 -0.00047 -0.00111 -0.00042 -0.00106 0.00093 0.00083 0.00083 0.00074 0.00075 0.00066 -0.00030 -0.00040 -0.00051 -0.00013 -0.00023 -0.00034 0.00140 0.00128 0.00119 0.00108 -0.00010 0.00018 -0.00022 -0.00008 0.00020 -0.00020 0.00002 0.00030 -0.00010 0.00005 0.00030 0.00021 -0.00002 0.00023 0.00014 -0.00009 0.00017 0.00007 0.00005 -0.00014 0.00005 -0.00015 -0.00034 -0.00015 -0.00010 -0.00028 -0.00010 -0.00005 -0.00018 0.00007 -0.00006 0.00001 0.00000 -0.00010 -0.00011 0.00010 0.00019 0.00024 0.00032 -0.00004 0.00007 -0.00003 0.00008 -0.00036 -0.00044 -0.00026 -0.00034 0.00033 0.00022 0.00023 0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="181">0.00004 0.00029 0.00004 -0.00041 0.00011 0.00017 -0.00099 0.00033 0.00049 0.00040 0.00002 0.00002 0.00012 0.00006 0.00005 0.00002 0.00002 0.00004 0.00006 0.00004 0.00003 0.00001 -0.00007 -0.00001 0.00012 0.00010 -0.00003 0.00004 0.00000 0.00006 0.00009 0.00004 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00015 0.00015 0.00026 -0.00008 -0.00016 -0.00031 -0.00027 0.00067 -0.00002 -0.00005 0.00006 0.00049 0.00057 -0.00008 -0.00002 0.00009 -0.00002 -0.00001 -0.00004 0.00000 0.00020 0.00029 0.00014 -0.00015 -0.00024 -0.00013 0.00009 -0.00001 -0.00005 0.00014 -0.00015 -0.00003 -0.00009 -0.00034 0.00012 0.00024 -0.00017 0.00025 0.00018 -0.00025 0.00007 -0.00006 0.00015 -0.00009 -0.00006 0.00005 0.00001 -0.00009 0.00015 -0.00006 0.00006 0.00016 -0.00022 0.00005 -0.00004 -0.00002 0.00022 0.00019 0.00024 0.00021 0.00014 0.00011 -0.00021 -0.00028 -0.00031 -0.00011 -0.00018 -0.00022 -0.00013 -0.00020 -0.00023 -0.00078 -0.00131 -0.00084 -0.00137 -0.00070 -0.00123 0.00116 0.00107 0.00116 0.00108 0.00100 0.00092 -0.00012 -0.00011 -0.00030 -0.00016 -0.00016 -0.00035 0.00041 0.00024 0.00044 0.00027 0.00022 0.00063 0.00005 0.00027 0.00068 0.00010 0.00030 0.00071 0.00013 -0.00008 0.00015 0.00008 -0.00018 0.00005 -0.00002 -0.00016 0.00007 0.00001 -0.00004 -0.00038 -0.00004 -0.00019 -0.00053 -0.00019 -0.00015 -0.00049 -0.00015 -0.00014 -0.00030 0.00004 -0.00012 0.00009 0.00004 -0.00007 -0.00012 0.00010 0.00018 0.00026 0.00034 -0.00004 0.00011 0.00001 0.00015 -0.00032 -0.00040 -0.00023 -0.00032 0.00029 0.00014 0.00020 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="181">3.08928 3.06885 3.81488 3.64518 3.07735 3.07950 3.48901 3.54916 2.83089 2.69789 1.95421 1.95421 2.89409 2.92502 2.09173 2.09279 2.08033 2.08241 2.91933 2.09094 2.09132 2.10108 2.09018 2.69545 2.69657 2.66094 2.06645 2.65804 2.06478 2.65208 2.65556 2.06854 2.06791 2.10528 1.93924 1.88532 1.89698 1.93834 1.64306 2.15981 1.85514 1.88351 1.85177 1.87958 1.80271 1.82978 1.94260 2.06355 1.87858 1.87995 1.97233 1.97925 1.90151 1.87483 1.92606 1.91337 1.86469 1.87395 1.79632 1.81802 2.00234 1.99749 1.95168 1.99795 1.89524 1.91544 1.88555 1.89203 1.87363 1.92763 1.95815 1.86142 1.93464 1.89841 1.88062 2.15047 2.04482 2.08767 2.10048 2.10490 2.07781 2.10102 2.07917 2.10299 2.05954 2.06579 2.15767 2.05932 2.12331 2.09983 2.05925 2.11853 2.10535 0.80594 -1.44457 -3.12115 0.91153 -1.13359 2.89909 -0.92849 -3.04779 1.19641 3.00952 0.89022 -1.14876 1.05741 -1.06189 -3.10087 2.21468 0.08287 -0.11314 -2.24494 -2.08800 2.06338 -2.71992 0.40187 -0.35110 2.77069 1.60345 -1.55795 1.21928 -0.94864 -3.00388 -2.88804 1.22723 -0.82801 1.97406 -1.19052 -0.14519 2.97343 -1.10851 0.87597 -3.11703 1.04384 3.02833 -0.96467 3.05772 -1.24098 1.04920 1.07750 -3.09743 -1.05423 -1.06132 1.04694 3.09014 -3.11051 -1.00225 1.04095 -1.15834 1.02302 3.08762 3.01124 -1.09058 0.97402 0.98609 -3.11573 -1.05113 3.07322 -0.07207 -0.04485 3.09304 -3.09879 0.04083 0.02069 -3.12288 0.03181 3.13268 -3.10614 -0.00527 0.01516 -3.11478 -3.12443 0.02882 3.12616 0.02472 0.00550 -3.09594 3.13356 -0.01959 -0.02903 3.10100</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">0.000151 0.000027 0.004523 0.000909</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">-3.607941e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 1 1 2 2 2 2 7 7 8 8 9 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">3 4 7 10 5 6 8 16 12 13 31 32 10 11 19 20 21 22 12 23 24 25 26 14 15 17 27 18 28 17 18 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.6348 1.6238 2.0187 1.9292 1.6284 1.6295 1.8468 1.878 1.4978 1.4274 1.0341 1.0341 1.5314 1.5478 1.1069 1.1074 1.1009 1.1019 1.5448 1.1065 1.1067 1.1118 1.1061 1.4264 1.4269 1.4081 1.0935 1.4066 1.0926 1.4034 1.4052 1.0946 1.0943</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">3 3 3 4 4 7 5 5 5 6 6 8 1 1 12 2 2 31 10 10 10 11 11 19 1 1 1 9 9 21 9 9 9 12 12 23 7 7 7 11 11 25 7 7 14 13 13 17 13 13 18 2 2 17 14 14 16 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 8 8 8 9 9 9 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 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">4 7 10 7 10 10 6 8 16 8 16 16 12 13 13 31 32 32 11 19 20 19 20 20 9 21 22 21 22 22 12 23 24 23 24 24 11 25 26 25 26 26 14 15 15 17 27 27 18 28 28 17 18 18 16 29 29 16 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">120.6229 111.1096 108.02 108.6898 111.0671 94.1321 123.7332 106.2961 107.9259 106.1169 107.7073 103.2489 104.8399 111.3057 118.2291 107.6064 107.6804 113.0104 113.4044 108.9432 107.4211 110.3555 109.6299 106.8392 107.3582 102.9048 104.1571 114.7343 114.4615 111.8302 114.4688 108.5893 109.7494 108.0263 108.414 107.3526 110.4506 112.2133 106.6444 110.8326 108.7807 107.7372 123.2024 117.1742 119.6106 120.352 120.5932 119.0545 120.3831 119.1244 120.4924 118.0079 118.3527 123.629 117.9869 121.6477 120.3239 117.9832 121.3849 120.6285</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="87">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">3 3 4 4 10 10 3 3 3 4 4 4 7 7 7 5 5 6 6 16 16 5 5 6 6 8 8 1 1 1 13 13 13 1 1 12 12 11 11 11 19 19 19 20 20 20 10 10 10 19 19 19 20 20 20 9 9 9 23 23 23 24 24 24 7 7 15 15 7 7 14 14 13 13 27 27 13 13 28 28 2 2 18 18 2 2 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 16 16 16 16 16 16 12 12 12 12 12 12 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">12 13 12 13 12 13 9 21 22 9 21 22 9 21 22 31 32 31 32 31 32 17 18 17 18 17 18 11 25 26 11 25 26 14 15 14 15 1 21 22 1 21 22 1 21 22 12 23 24 12 23 24 12 23 24 7 25 26 7 25 26 7 25 26 17 27 17 27 18 28 18 28 16 29 16 29 16 30 16 30 14 29 14 29 15 30 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">46.1644 -82.7787 -178.8426 52.2144 -64.9577 166.0993 -53.1869 -174.6099 68.5671 172.4391 51.0162 -65.8068 60.5926 -60.8303 -177.6533 126.9365 4.823 -6.4341 -128.5476 -119.5934 118.2931 -155.906 22.964 -20.1831 158.6869 91.8132 -89.3168 69.866 -54.3468 -172.0925 -165.4629 70.3243 -47.4214 113.0814 -68.2255 -8.344 170.3491 -63.526 50.1535 -178.5955 59.7922 173.4717 -55.2774 175.177 -71.1435 60.1074 61.741 -177.4781 -60.4078 -60.7985 59.9824 177.0527 -178.21 -57.4291 59.6412 -66.3659 58.6361 176.9099 172.5425 -62.4556 55.8183 56.5078 -178.4903 -60.2164 176.0903 -4.1125 -2.5724 177.2248 -177.5526 2.3369 1.1896 -178.921 1.8165 179.4788 -177.9837 -0.3214 0.871 -178.4695 -179.0169 1.6425 179.134 1.4394 0.3283 -177.3662 179.5236 -1.1307 -1.6746</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.6129"
                                 y3="-1.1106"
                                 z3="-0.1204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="4.1731"
                                 y3="-0.1081"
                                 z3="-0.0652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.7082"
                                 y3="-1.2599"
                                 z3="-1.5601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.1058"
                                 y3="-2.1923"
                                 z3="0.7025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.6475"
                                 y3="-0.7868"
                                 z3="1.1328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.5261"
                                 y3="-0.6286"
                                 z3="-1.3788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.7741"
                                 y3="0.3526"
                                 z3="0.2582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="4.6325" y3="1.5358" z3="0.0144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.7109"
                                 y3="0.6526"
                                 z3="-0.0702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.2219"
                                 y3="-0.6692"
                                 z3="0.5035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.7669"
                                 y3="1.8079"
                                 z3="0.2620">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.3658"
                                 y3="1.6009"
                                 z3="-0.3076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.3340"
                                 y3="0.2414"
                                 z3="0.1798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.2926"
                                 y3="0.2634"
                                 z3="-1.0615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.4117"
                                 y3="0.1130"
                                 z3="1.3467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.4353"
                                 y3="0.0268"
                                 z3="0.0296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.6813"
                                 y3="0.1557"
                                 z3="-1.1370">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.8005"
                                 y3="0.0054"
                                 z3="1.2715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.8198"
                                 y3="0.5724"
                                 z3="-1.1585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.7051"
                                 y3="0.8733"
                                 z3="0.3350">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.1515"
                                 y3="-0.6257"
                                 z3="1.5953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.9038"
                                 y3="-1.4820"
                                 z3="0.2350">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.1832"
                                 y3="2.7384"
                                 z3="-0.1409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.7090"
                                 y3="1.9276"
                                 z3="1.3512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.3927"
                                 y3="1.5500"
                                 z3="-1.4020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.7433"
                                 y3="2.4597"
                                 z3="-0.0291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.2788"
                                 y3="0.3618"
                                 z3="-1.9803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.0755"
                                 y3="0.0968"
                                 z3="2.3179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.1551"
                                 y3="0.1804"
                                 z3="-2.1144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.3680"
                                 y3="-0.0877"
                                 z3="2.1931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.0016"
                                 y3="1.9696"
                                 z3="-0.8406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.0868"
                                 y3="1.8627"
                                 z3="0.8758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 14 N 2 O 4 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.2479999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14N2O4S2/c11-18(15,16)10-5-3-9(4-6-10)12-7-1-2-8-17(12,13)14/h3-6H,1-2,7-8,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,14,15,17,18,12,10,13,16,8,7,3,4,5,6,1,2/E:(3,4)(5,6)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:32SSO1O1O1O1NNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;s1s9;s9;s7s11;s7;s13;s13;s2;s14s16;s15s16;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s17;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 6.859872 0.000000 1.450555 7.135381 0.000000 1.450651 6.660168 2.520241 0.000000 7.374874 1.456329 7.847411 6.911414 0.000000 7.265068 1.456391 7.264056 7.124540 2.519504 0.000000 1.728548 5.973778 2.603635 2.604600 6.580281 6.582936 0.000000 7.714754 1.708740 8.011296 7.731552 2.577890 2.576229 6.519503 0.000000 2.740985 8.916510 3.144561 3.934090 9.544566 9.416798 2.970293 9.385431 0.000000 1.781282 8.432928 2.626530 2.614826 8.892475 8.948307 2.663827 9.137923 1.521646 0.000000 3.161580 8.174455 3.721867 4.353722 8.848327 8.797875 2.467623 8.407453 1.528467 2.530093 0.000000 2.729164 6.762888 3.141683 3.933989 7.547333 7.322324 1.492813 7.006006 2.540694 3.042424 1.526556 0.000000 2.666723 4.527265 3.304237 3.055386 5.175012 5.177519 1.446513 5.135071 4.403276 4.006213 3.774319 2.492792 0.000000 3.348951 4.023544 3.402035 3.859337 4.988289 4.338072 2.453735 4.648795 5.115581 4.868232 4.540559 3.069912 1.390661 0.000000 3.577399 4.023739 4.479745 3.473789 4.335596 4.990652 2.453561 4.649144 5.342266 4.774209 4.637883 3.558801 1.390759 2.415830 0.000000 5.176920 1.745604 5.535191 5.098901 2.602465 2.604723 4.228174 2.665521 7.174243 6.710239 6.457059 5.063799 2.781661 2.416121 2.416017 0.000000 4.590985 2.725328 4.631484 4.820684 3.852096 2.960824 3.731641 3.455428 6.499630 6.182190 5.862580 4.376703 2.408888 1.394915 2.789708 1.395022 0.000000 4.760351 2.725597 5.472414 4.518056 2.958416 3.854211 3.731634 3.455814 6.679622 6.108536 5.938353 4.732571 2.409065 2.789841 1.394990 1.394899 2.416127 0.000000 2.963199 9.084637 2.824440 4.297986 9.835001 9.425327 3.366250 9.573391 1.096671 2.159004 2.157053 2.793557 4.692868 5.122648 5.818562 7.371956 6.514476 7.074939 0.000000 3.702020 9.934895 4.138038 4.742143 10.515167 10.481902 3.966080 10.363767 1.096052 2.146528 2.153004 3.477537 5.410370 6.188263 6.246346 8.189990 7.565754 7.613430 1.762055 0.000000 2.355004 8.504360 3.527304 2.726943 8.812619 9.173114 2.897747 9.183136 2.172756 1.094932 2.801431 3.430379 4.162789 5.253485 4.629284 6.801699 6.488267 5.994117 3.076602 2.499806 0.000000 2.347865 9.185197 2.844709 2.924361 9.618559 9.604981 3.627853 10.004839 2.164919 1.094406 3.480907 4.029905 4.884284 5.632931 5.659898 7.495402 6.923004 6.945094 2.483839 2.489883 1.774717 0.000000 4.157050 8.828139 4.491788 5.416523 9.593259 9.419182 3.413954 8.898704 2.152679 3.468211 1.096113 2.150497 4.599369 5.196722 5.497162 7.154466 6.484976 6.728211 2.476353 2.453825 3.785837 4.297946 0.000000 3.549324 8.263036 4.431413 4.468181 8.789013 9.044553 2.723805 8.457019 2.156341 2.779394 1.097286 2.159291 3.950452 4.960190 4.502551 6.565980 6.195652 5.835734 3.060888 2.475606 2.602832 3.781378 1.763129 0.000000 2.961381 6.902613 2.831973 4.303027 7.839022 7.253732 2.138386 7.166577 2.820119 3.449892 2.173438 1.095913 2.907365 2.997018 4.181505 5.261103 4.314136 5.207333 2.627890 3.800932 4.100104 4.263615 2.491698 3.074953 0.000000 3.675810 6.449705 4.136474 4.723108 7.261687 7.117911 2.126819 6.442539 3.474759 4.027051 2.145819 1.096634 2.636403 3.167724 3.470425 4.835612 4.273610 4.502629 3.781838 4.283117 4.237664 5.059200 2.458309 2.460149 1.770347 0.000000 3.327944 4.869068 2.951011 4.130227 5.939622 4.942647 2.692005 5.429362 4.834931 4.772867 4.391578 2.947688 2.164157 1.086450 3.406996 3.393856 2.143741 3.876172 4.619566 5.921738 5.362637 5.449567 4.927064 5.031590 2.492955 3.217627 0.000000 3.720419 4.875628 4.879614 3.460002 4.948933 5.946976 2.681984 5.435264 5.243936 4.590363 4.558621 3.794870 2.158519 3.403468 1.086672 3.397842 3.876358 2.150043 5.900842 6.018907 4.202134 5.490315 5.467810 4.181945 4.617235 3.724683 4.311158 0.000000 5.326964 2.890463 5.102294 5.632042 4.206167 2.610982 4.593201 3.536440 7.179393 6.945599 6.585296 5.071576 3.385660 2.141120 3.875977 2.167681 1.086466 3.408913 7.051003 8.262107 7.361038 7.623078 7.114219 7.032123 4.802687 4.974053 2.444332 4.962645 0.000000 5.586410 2.891145 6.420932 5.163924 2.609425 4.208139 4.592896 3.537011 7.468694 6.827860 6.705180 5.613709 3.385630 3.875949 2.140977 2.167573 3.408866 1.086310 7.958230 8.339724 6.568918 7.658806 7.506838 6.457566 6.186362 5.322613 4.962345 2.453631 4.321083 0.000000 8.245419 2.367381 8.389778 8.379600 3.408436 2.695627 7.052103 1.027347 9.831615 9.687251 8.839031 7.395851 5.700572 5.013442 5.412802 3.334309 3.795060 4.308839 9.925378 10.826695 9.820816 10.544544 9.243440 8.982222 7.427443 6.811197 5.636183 6.265816 3.595325 4.513498 0.000000 8.313742 2.367357 8.743355 8.258726 2.697941 3.406491 7.052218 1.027259 9.917368 9.654068 8.875120 7.550511 5.700711 5.412508 5.013956 3.334222 4.308439 3.795512 10.195292 10.850644 9.594582 10.555081 9.366612 8.808877 7.824901 6.915600 6.260964 5.643350 4.512903 3.596000 1.721835 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0000621 0.1556547 0.1510268</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-18.75579 -14.03683 -14.02182 -9.96790 -9.95609 -9.95070 -9.94454 -9.93661 -9.93631 -9.92996 -9.92986 -9.92960 -9.92182 -7.94113 -7.93117 -5.96088 -5.95873 -5.95635 -5.95101 -5.94849 -5.94618 -1.09476 -1.09461 -0.97117 -0.97027 -0.89196 -0.84603 -0.81972 -0.78123 -0.73408 -0.72523 -0.71329 -0.65661 -0.62981 -0.60304 -0.58733 -0.56723 -0.53123 -0.52886 -0.49980 -0.49092 -0.48944 -0.46179 -0.45640 -0.45353 -0.43558 -0.42865 -0.42299 -0.42049 -0.40727 -0.40319 -0.39529 -0.38075 -0.37198 -0.36695 -0.34442 -0.33703 -0.33460 -0.32220 -0.29983 -0.29701 -0.27564 -0.27510 -0.27093 -0.27029 -0.26165 -0.26085 -0.26015 -0.25591 -0.23888 -0.22003</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="148">-0.08363 -0.06393 -0.01541 -0.00744 0.02561 0.03523 0.04048 0.04684 0.05354 0.06011 0.06489 0.08218 0.08871 0.09315 0.09567 0.09922 0.10937 0.11439 0.12645 0.13347 0.13801 0.14002 0.14999 0.16022 0.17018 0.17726 0.18246 0.19529 0.20090 0.20584 0.20896 0.23268 0.24158 0.25264 0.26367 0.26673 0.27438 0.27853 0.29571 0.29787 0.30185 0.30944 0.32167 0.32543 0.34526 0.35277 0.36219 0.36848 0.37791 0.38554 0.39206 0.40296 0.40442 0.40851 0.41432 0.42124 0.43077 0.43819 0.44188 0.45774 0.47711 0.50243 0.50818 0.52628 0.53306 0.55658 0.56656 0.57580 0.59191 0.59758 0.60146 0.62020 0.62808 0.63706 0.63903 0.66664 0.69278 0.69871 0.71218 0.72649 0.74833 0.75725 0.77726 0.79142 0.79349 0.80870 0.81830 0.82612 0.83864 0.84362 0.85434 0.87000 0.88319 0.91566 0.92938 0.93232 0.95560 0.96850 0.97179 0.98698 0.99969 1.01525 1.03710 1.04680 1.07078 1.09225 1.10267 1.11070 1.12337 1.14312 1.16269 1.20350 1.22802 1.30770 1.38015 1.41557 1.46034 1.49189 1.49556 1.55680 1.61969 1.63840 5.02307 5.06973 5.09959 5.13128 5.16120 5.19227 7.34697 7.39709 22.28757 22.47684 22.52764 22.54712 22.55858 22.62062 22.62765 22.64690 22.70469 22.77977 31.38872 31.55531 41.51794 41.52056 41.52197 41.54146 191.60145 191.66077</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="224">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</array>
                     <array dataType="xsd:string"
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                                 y3="0.060523"
                                 z3="-1.793343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.750118"
                                 y3="0.577485"
                                 z3="0.279812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.918425"
                                 y3="1.505511"
                                 z3="0.572409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.854475"
                                 y3="0.564014"
                                 z3="0.011903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.340381"
                                 y3="-0.481784"
                                 z3="1.005516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.901586"
                                 y3="1.77195"
                                 z3="-0.157348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.504221"
                                 y3="1.41222"
                                 z3="-0.709076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.344598"
                                 y3="0.413443"
                                 z3="0.092162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.344577"
                                 y3="0.856983"
                                 z3="-1.075256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.38669"
                                 y3="-0.202824"
                                 z3="1.15116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.423647"
                                 y3="0.140124"
                                 z3="-0.090215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.744903"
                                 y3="0.738549"
                                 z3="-1.162919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.782367"
                                 y3="-0.351407"
                                 z3="1.059468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.03292"
                                 y3="0.074589"
                                 z3="-0.964712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.838447"
                                 y3="0.914996"
                                 z3="0.379401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.023994"
                                 y3="-0.07608"
                                 z3="1.978749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.993993"
                                 y3="-1.361381"
                                 z3="1.12117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.368572"
                                 y3="2.494866"
                                 z3="-0.852737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.772188"
                                 y3="2.285216"
                                 z3="0.814516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.586276"
                                 y3="0.917018"
                                 z3="-1.701157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.924122"
                                 y3="2.34421"
                                 z3="-0.844607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.205375"
                                 y3="1.290168"
                                 z3="-1.915332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.151616"
                                 y3="-0.555671"
                                 z3="2.034092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.294298"
                                 y3="1.064202"
                                 z3="-2.051896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.35627"
                                 y3="-0.843561"
                                 z3="1.850579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.468965"
                                 y3="2.017532"
                                 z3="-0.137614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.478296"
                                 y3="1.231179"
                                 z3="1.397439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 14 N 2 O 4 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.2479999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14N2O4S2/c11-18(15,16)10-5-3-9(4-6-10)12-7-1-2-8-17(12,13)14/h3-6H,1-2,7-8,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,14,15,17,18,12,10,13,16,8,7,3,4,5,6,1,2/E:(3,4)(5,6)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:32SSO1O1O1O1NNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;s1s9;s9;s7s11;s7;s13;s13;s2;s14s16;s15s16;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s17;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 7.104356 0.000000 1.634751 7.548853 0.000000 1.623812 6.801781 2.830819 0.000000 7.457628 1.628405 8.006304 6.802190 0.000000 7.782167 1.629512 7.913189 7.703897 2.873001 0.000000 2.018725 6.090558 3.020720 2.968647 6.764358 6.785355 0.000000 8.092418 1.846832 8.738960 7.853919 2.783926 2.781533 6.739163 0.000000 2.798169 9.165880 3.192544 4.200376 9.796397 9.726790 3.115925 9.834132 0.000000 1.929162 8.726324 2.888817 2.934370 9.118372 9.469765 2.891047 9.479578 1.531422 0.000000 3.237958 8.388537 3.760447 4.650786 9.206149 8.911887 2.499334 8.854159 1.547822 2.573734 0.000000 2.804891 6.963799 3.210940 4.178203 7.861707 7.400020 1.497783 7.533032 2.600569 3.146198 1.544810 0.000000 2.864769 4.665636 3.654757 3.313238 5.396412 5.387708 1.427449 5.396541 4.513104 4.195465 3.815752 2.510679 0.000000 3.921380 4.134828 4.223611 4.529363 5.213707 4.475843 2.510393 4.904638 5.319575 5.298182 4.439551 2.925409 1.426378 0.000000 3.359775 4.138077 4.412404 3.084742 4.499629 5.220957 2.435997 4.877498 5.418095 4.737534 4.899106 3.798185 1.426900 2.466149 0.000000 5.311966 1.877963 5.846988 5.177722 2.839177 2.836121 4.212899 2.920149 7.291171 6.880368 6.532682 5.126899 2.787677 2.409715 2.409942 0.000000 5.063893 2.823382 5.343575 5.356855 4.083033 3.087243 3.784519 3.697409 6.705405 6.574344 5.827686 4.326067 2.459051 1.408057 2.843569 1.403389 0.000000 4.629504 2.829807 5.478745 4.187050 3.111690 4.094247 3.734857 3.676987 6.781081 6.124374 6.188426 4.961145 2.458588 2.843325 1.406556 1.405210 2.475563 0.000000 2.937564 9.352115 2.721766 4.454676 10.013826 9.758229 3.546622 10.170523 1.106868 2.161240 2.193806 2.872094 4.817901 5.435239 5.824607 7.507958 6.813149 7.122283 0.000000 3.785608 10.189488 4.193377 5.047310 10.808243 10.784260 4.103445 10.774797 1.107449 2.141779 2.184925 3.542468 5.524169 6.352100 6.371614 8.311628 7.740612 7.755197 1.778144 0.000000 2.425311 8.597828 3.751785 3.002035 8.929531 9.496419 2.912739 9.189455 2.228879 1.100854 2.827209 3.427704 4.163749 5.411281 4.489444 6.774912 6.619205 5.885127 3.115220 2.613883 0.000000 2.444549 9.471113 3.107749 3.138838 9.742028 10.212588 3.871667 10.333259 2.226451 1.101942 3.556082 4.152304 5.081903 6.184315 5.504080 7.664421 7.418860 6.851489 2.532673 2.538743 1.824373 0.000000 4.212673 9.043142 4.443812 5.698886 9.985503 9.427060 3.437342 9.447655 2.170689 3.509179 1.106458 2.160687 4.627907 4.994592 5.822856 7.229142 6.368315 7.042148 2.512297 2.484891 3.840027 4.376997 0.000000 3.686504 8.452801 4.561953 4.843818 9.224366 9.130155 2.700189 8.728878 2.185880 2.831186 1.106664 2.165917 3.971613 4.749615 4.857977 6.618787 6.061412 6.153444 3.105152 2.517192 2.644724 3.858046 1.783075 0.000000 2.907895 7.098051 2.705428 4.396434 8.030045 7.327145 2.176851 7.863584 2.864247 3.515624 2.200976 1.111837 2.914567 2.997541 4.269460 5.319589 4.368141 5.321184 2.690372 3.860744 4.073695 4.353589 2.527053 3.099510 0.000000 3.803197 6.684184 4.218718 5.031780 7.746914 7.061349 2.101408 7.037883 3.534073 4.153011 2.170293 1.106114 2.664638 2.722506 3.976220 4.932565 4.017613 4.962854 3.851003 4.343131 4.270668 5.198056 2.449102 2.484254 1.791368 0.000000 4.158588 4.984952 4.160782 5.087534 6.174748 5.048973 2.777194 5.699873 5.084847 5.363715 4.121238 2.598970 2.195009 1.093537 3.461639 3.400795 2.161942 3.936410 5.068185 6.094100 5.622487 6.259546 4.462356 4.600473 2.419463 2.282882 0.000000 3.158892 5.004933 4.490572 2.531144 5.106686 6.202477 2.629972 5.664831 5.240212 4.313836 4.927728 4.114889 2.178880 3.451064 1.092632 3.410102 3.936073 2.175295 5.763435 6.102533 3.902356 4.993116 5.951661 4.760940 4.695580 4.453987 4.359813 0.000000 5.963893 2.926330 6.036033 6.353272 4.392288 2.610338 4.693726 3.737348 7.457507 7.467048 6.517607 4.995004 3.461826 2.190475 3.937498 2.172289 1.094607 3.456387 7.473247 8.489700 7.580710 8.310896 6.919438 6.819784 4.895374 4.570672 2.513578 5.030088 0.000000 5.306845 2.941886 6.244599 4.556922 2.658296 4.420643 4.620509 3.703579 7.573429 6.759448 7.073431 5.938413 3.459303 3.936911 2.186087 2.176892 3.458036 1.094274 7.960464 8.509422 6.427536 7.404494 7.979756 6.958497 6.335868 5.978935 5.029603 2.531017 4.344273 0.000000 8.792842 2.373930 9.321385 8.673639 3.480291 2.679184 7.373137 1.034114 10.426336 10.187080 9.373790 8.016524 6.035181 5.337172 5.693895 3.577830 4.068868 4.542674 10.712082 11.372795 9.948793 11.066846 9.875039 9.293930 8.279052 7.433996 5.990616 6.551993 3.827770 4.672006 0.000000 8.606744 2.374919 9.355468 8.194485 2.682854 3.488962 7.343458 1.034112 10.446577 9.974681 9.523234 8.257769 6.023166 5.710457 5.295419 3.568529 4.553717 4.034686 10.835272 11.366839 9.609389 10.791965 10.179440 9.328572 8.645074 7.814179 6.578909 5.940881 4.697194 3.775835 1.724768 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8870080 0.1467993 0.1386857</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= 216 216 217 217 217 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 10440 NPrTT= 51778 LenC2= 8838 LenP2D= 27589.</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= 224 RedAO= T EigKep= 6.76D-04 NBF= 224</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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= 216 216 216 216 216 MxSgAt= 32 MxSgA2= 32.</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">-1593.47371138851</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1593.38294924160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.090762146911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.07320779386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.690258552253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.13238832359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059180529729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.35607977937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.223691455781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.36404789274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007968113378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.36603419086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001986298120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.36662046871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000586277843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.36664513957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024670859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.36665142645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006286882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.36675688321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000105456759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.36675687630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000006904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.36675727001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000393702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.36675745264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000182635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.36675746946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.36675747063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.36675747083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.36675747088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.36675747088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-1594.36675747</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.591614775030e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.152551695631e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.268258979321e+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=323400974.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      173174 IEndB=      173174 NGot=  2818572288 MDV=  2500866515</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2500866515 LenY=  2500815898</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=  25200 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.88650072e+00 3.27479565e+00 5.78123856e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">16 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 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">-0.046148613 0.096084761 0.061806570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.056588749 0.087560351 0.008137736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010367961 -0.021246733 -0.186569451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.068971884 -0.130193953 0.096798052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.056552875 -0.073409632 0.142699415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041921062 -0.054786812 -0.155391024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028149890 0.042706839 0.020353734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023600312 0.046421268 0.001817156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002165697 0.004424317 -0.002543496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043901087 0.012541258 0.017106020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002694067 0.003599275 0.000134433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003124588 -0.003912953 0.003746900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020007472 0.001492604 0.002563266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006040444 0.001416891 -0.013768613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001697650 -0.001616484 0.011955100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.049309487 0.002975310 0.002071831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004194103 0.002261831 -0.011913399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005353624 0.000393638 0.011224212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001198566 -0.001907929 -0.006741130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006063212 -0.000874740 0.001959973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004001114 -0.000839680 0.004212103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000142000 -0.006963862 -0.002521129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001866958 0.005850565 -0.003004957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002490396 0.000928151 0.005891821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001637646 0.001144825 -0.010710296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007083674 -0.000484973 0.002723676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004360622 -0.000417464 -0.003538685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004602086 -0.000411678 0.002396145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005524010 -0.002195951 -0.004092180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005863110 -0.002407004 0.003293719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003641516 -0.004115793 0.000048544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003623822 -0.004016242 -0.000146048</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.186569451</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.041186549</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">-1594.50216980376</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.50217557892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005775159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.50217059999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004978927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.50217638675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005786764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.50217662266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000235902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.50217664489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.50217665160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.50217665352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.50217665359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.50217665359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.50217665364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</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">-1594.50217665</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.588678745746e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.995515693229e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.192323600820e+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=323400974.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      173174 IEndB=      173174 NGot=  2818572288 MDV=  2500866515</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2500866515 LenY=  2500815898</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=  25200 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="224">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="224">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="224">-88.311956 -88.295889 -18.785282 -18.782421 -18.770166 -18.770159 -14.058785 -14.033799 -9.974312 -9.974242 -9.966477 -9.960177 -9.943279 -9.942569 -9.940744 -9.939114 -9.933101 -9.932268 -7.902737 -7.888280 -5.922392 -5.921305 -5.919772 -5.908548 -5.906455 -5.904700 -0.983563 -0.982637 -0.894004 -0.887816 -0.875394 -0.821169 -0.808203 -0.773704 -0.723846 -0.711588 -0.703548 -0.652056 -0.615114 -0.608789 -0.581048 -0.559592 -0.535595 -0.505158 -0.484225 -0.480218 -0.467092 -0.462837 -0.452625 -0.445596 -0.436489 -0.428086 -0.421196 -0.411406 -0.406022 -0.402117 -0.393895 -0.382937 -0.375870 -0.360417 -0.348441 -0.340741 -0.335438 -0.328603 -0.291226 -0.276711 -0.270603 -0.263078 -0.257928 -0.255847 -0.254202 -0.251043 -0.246536 -0.244841 -0.237447 -0.216894 -0.133515 -0.087361 -0.075096 -0.067072 -0.059086 -0.027208 -0.013519 -0.005163 0.001053 0.007369 0.052486 0.063234 0.072915 0.076180 0.079084 0.083141 0.094907 0.101276 0.121208 0.123225 0.129819 0.137013 0.142251 0.146350 0.152951 0.162422 0.169219 0.175855 0.184047 0.191417 0.206559 0.229703 0.241943 0.246767 0.255391 0.257549 0.264340 0.276238 0.285753 0.294176 0.306503 0.317702 0.322381 0.327685 0.335688 0.350236 0.357479 0.366361 0.370857 0.372956 0.377585 0.386652 0.393379 0.398209 0.412854 0.418767 0.426876 0.431375 0.440352 0.446915 0.469142 0.474953 0.490066 0.508161 0.524477 0.549068 0.556541 0.561677 0.572085 0.585380 0.593538 0.598226 0.616703 0.627647 0.638254 0.643263 0.689650 0.693677 0.704244 0.724222 0.733829 0.740607 0.766200 0.775181 0.790219 0.794991 0.805687 0.817914 0.821860 0.834270 0.848770 0.879308 0.882472 0.905287 0.923603 0.931784 0.942822 0.954881 0.969267 0.973617 0.982878 1.007291 1.024103 1.030123 1.069604 1.086468 1.094903 1.107962 1.115988 1.130986 1.150609 1.187401 1.255410 1.288955 1.347671 1.358697 1.390568 1.415750 1.451632 1.475769 1.530801 1.567521 5.033111 5.051584 5.079943 5.094270 5.118628 5.140710 7.321538 7.355074 22.265335 22.458786 22.521604 22.529414 22.547936 22.601124 22.605016 22.632790 22.692920 22.752876 31.377562 31.527899 41.405778 41.423955 41.431229 41.436624 191.548362 191.594705</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="224">121.098347 121.097837 29.118650 29.119176 29.118929 29.118911 22.047414 22.047685 15.955083 15.956275 15.953140 15.957656 15.954212 15.957816 15.954420 15.954373 15.954280 15.957511 18.407692 18.405131 17.469925 17.476261 17.477273 17.466812 17.473107 17.476232 2.555802 2.586747 2.852681 2.839941 1.845202 2.088244 1.566982 1.507884 1.699633 1.651669 1.909579 2.198800 2.248525 1.893027 1.620563 1.645034 1.510772 1.360909 1.671283 1.422856 1.446445 1.492905 1.999682 1.405024 1.430006 1.494093 1.622350 1.483646 1.410913 1.959565 2.482963 1.452917 1.588489 1.076304 1.459974 1.327328 1.420531 1.231664 1.472703 1.956720 1.978293 1.760548 1.974741 2.120477 2.021840 2.246584 2.214132 2.339896 1.980175 1.838189 2.795387 3.266868 2.459307 1.497377 2.749926 2.626082 2.533055 2.818549 2.659981 2.763058 1.287876 1.479479 1.415427 1.276143 1.341388 1.415482 1.379583 1.419570 1.413442 1.395067 1.220864 1.336255 1.498243 1.356716 1.427667 1.531788 1.687430 1.485619 1.328697 0.992864 1.269959 1.335933 1.762902 1.604670 1.447429 1.490354 1.332883 1.523218 1.449917 1.506899 1.660219 1.620352 1.632076 1.666828 1.804839 1.923036 2.154272 1.649074 2.171642 1.925745 2.382108 1.910554 2.198291 1.697187 2.167170 2.217333 2.029469 1.983890 2.241800 2.306967 2.152387 2.166801 2.112372 2.249425 2.425448 2.287014 2.235503 2.534122 2.392146 2.712724 3.262962 2.411018 2.431007 2.245703 2.385786 2.293247 2.616299 2.512053 2.488926 2.468447 2.593693 2.706721 2.584238 2.625268 2.519241 2.625268 2.600186 2.666591 2.671156 2.694614 2.569266 2.718461 2.872190 2.922476 2.971323 2.770020 2.980618 3.011297 3.255208 3.204740 2.974741 3.109059 3.075672 3.099954 2.620879 2.841305 2.710098 3.083273 2.872548 2.993018 2.783525 2.631174 2.731144 2.932802 3.136003 3.439091 4.582400 4.101887 3.398721 4.595193 4.484285 4.571554 13.819609 13.870589 13.882520 13.881702 13.830418 13.874533 29.691843 29.739545 57.407889 57.416428 57.409782 57.404195 57.407097 57.391680 57.392989 57.376911 57.397947 57.383872 80.077821 80.066453 105.856110 105.854582 105.853730 105.853800 495.307168 495.372631</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.588678745746D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4890.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T04:46:04.000+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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">S S O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H</array>
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="224">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="224">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="224">0.74111 1.22726 0.97893 1.00458 1.15447 0.58196 1.79786 1.79616 1.79570 0.20981 0.21022 0.20845 0.70245 0.67625 0.69244 0.49969 0.47792 0.27622 0.74105 1.22736 0.97786 1.00506 1.14683 0.58425 1.79830 1.79562 1.79667 0.20929 0.20949 0.20801 0.71333 0.68029 0.70705 0.52343 0.42682 0.30131 1.13289 0.85889 0.98118 1.02022 1.20313 1.16744 0.87888 0.49640 0.46666 0.31596 1.13288 0.85886 0.98308 1.02159 1.14524 1.07100 1.03721 0.45396 0.41180 0.40487 1.13287 0.85889 0.98039 1.01434 1.21926 0.99003 1.05064 0.49579 0.36918 0.42461 1.13287 0.85890 0.97993 1.01406 1.22517 1.20874 0.82697 0.50065 0.50425 0.28916 1.15984 0.83024 0.85732 0.90263 0.91794 0.82381 1.13185 0.12553 0.23945 0.36112 1.15966 0.83075 0.85808 0.86654 1.10015 0.91652 0.95647 0.47582 0.31504 0.23910 1.17427 0.81429 0.72343 0.62142 0.89852 0.86345 0.90742 0.16443 0.06057 0.16151 1.17442 0.81403 0.73351 0.75066 0.78723 0.91617 0.91211 0.15027 0.17620 0.15539 1.17428 0.81421 0.72284 0.63876 0.85586 0.88029 0.92620 0.04248 0.13623 0.17936 1.17431 0.81420 0.72992 0.66309 0.87827 0.88352 0.87418 0.09761 0.16537 0.17217 1.17441 0.81406 0.76674 0.34105 0.82581 0.83092 0.91110 -0.09919 0.16353 -0.12575 1.17436 0.81405 0.75218 0.54876 0.91824 0.80895 0.89315 0.00558 0.24455 0.14586 1.17440 0.81402 0.75856 0.54985 0.91458 0.78724 0.90482 0.04858 0.19027 0.16283 1.17445 0.81389 0.75223 0.58985 0.77444 0.86483 0.93236 -0.07268 0.19742 0.02726 1.17437 0.81401 0.75293 0.56278 0.92097 0.78267 0.91379 0.00664 0.17938 0.13057 1.17438 0.81404 0.75539 0.54704 0.92476 0.79347 0.89810 0.01281 0.19927 0.11205 0.50655 0.23639 0.50886 0.25050 0.50391 0.21699 0.50554 0.20054 0.51174 0.26844 0.51042 0.27479 0.50695 0.23857 0.51080 0.23801 0.51572 0.22617 0.50806 0.20985 0.50654 0.20901 0.50664 0.20824 0.48607 0.17943 0.48608 0.17957</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">S S O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">0.968530 0.947988 -0.521650 -0.520496 -0.536006 -0.540697 -0.349723 -0.718149 -0.389324 -0.569997 -0.370509 -0.452635 0.397326 -0.305675 -0.305144 -0.054048 -0.238110 -0.231307 0.257065 0.240644 0.279100 0.293925 0.219821 0.214788 0.254484 0.251195 0.258104 0.282096 0.284445 0.285116 0.334496 0.334345</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">-2.36323249e+00 2.87190528e+00 7.21572523e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-6.0067 7.2997 1.8341</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.6296</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.8313 3.5583 -5.0238</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.3640 -11.1984 -4.1657 4.8313 3.5583 -5.0238</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-164.4803 32.9649 10.5115 -4.8847 118.1130 79.2405 -18.7690 16.9574 -15.4172 12.9027</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7356.6697 -1035.0922 -693.7334 385.5037 278.4683 -151.6226 110.2158 183.4827 98.9025 -1524.1673 -1565.0492 -300.2335 19.1416 11.4083 -57.2058</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1594.5021767</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.023E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.181E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.4227751,-8.3257068,-3.0970682,3.5919612,2.645504,-3.7350785</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H14N2O4S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.3632325 2.8719053 0.7215725</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-2.70198813"
                        y3="-1.20272703"
                        z3="0.2860881">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000026572 -0.000063244 -0.000035664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000087990 0.000103489 0.000089308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000014853 0.000005641 0.000039880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000008710 -0.000012677 0.000023300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000000769 -0.000003738 0.000004889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000000033 0.000011926 -0.000034558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000028696 -0.000025792 0.000094507</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000014661 -0.000168398 -0.000112050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000043833 -0.000002890 0.000013008</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000043932 -0.000007710 0.000013277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000021097 0.000009080 -0.000026503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000057136 0.000132765 -0.000090958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000101896 0.000004284 -0.000089990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000055378 0.000015952 -0.000017884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000007626 -0.000038589 0.000068062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000610 -0.000029002 -0.000028910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000009249 -0.000017017 -0.000000250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000037068 0.000025633 0.000014714</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.18" size="3">-0.000004841 -0.000006146 -0.000015480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000007077 0.000010439 0.000001989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000023993 0.000022572 0.000018528</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000020760 0.000003351 0.000016150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000015920 0.000013829 -0.000004957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000007876 0.000006076 0.000007239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000022470 -0.000049037 0.000004737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000035517 0.000000103 0.000008410</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000026588 -0.000017582 -0.000011323</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000008215 0.000007855 0.000012889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000017776 0.000006355 -0.000007385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000003874 0.000002027 0.000021099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000019879 0.000019154 0.000012596</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000003364 0.000041292 0.000011330</array>
                     </property>
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                        x3="4.28857001"
                        y3="-0.04058886"
                        z3="-0.21730477"/>
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                        z3="-1.23696641"/>
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                        id="a4"
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                        y3="-2.17885725"
                        z3="1.35954784"/>
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                        y3="-1.26678184"
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                        x3="4.69005378"
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                        z3="-1.79334313"/>
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                        x3="-1.75011837"
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                        z3="0.27981192"/>
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                        id="a8"
                        x3="4.91842501"
                        y3="1.50551102"
                        z3="0.57240874"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.8544749"
                        y3="0.56401376"
                        z3="0.01190288"/>
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                        x3="-4.3403808"
                        y3="-0.48178392"
                        z3="1.00551566"/>
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                        x3="-3.90158606"
                        y3="1.77194951"
                        z3="-0.15734829"/>
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                        z3="-0.70907611"/>
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                        z3="0.09216198"/>
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                        z3="-1.07525597"/>
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                        y3="0.14012382"
                        z3="-0.09021522"/>
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                        y3="0.73854924"
                        z3="-1.16291892"/>
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                        x3="1.78236714"
                        y3="-0.35140738"
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                        x3="-5.03291977"
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                        y3="1.06420184"
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                        y3="-0.84356137"
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                        y3="2.01753152"
                        z3="-0.1376138"/>
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                        id="a32"
                        x3="5.47829559"
                        y3="1.23117936"
                        z3="1.39743927"/>
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               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
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                  <bond atomRefs2="a1 a3" order="S"/>
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                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
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                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
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                  <bond atomRefs2="a18 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.2479999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H14N2O4S2/c11-18(15,16)10-5-3-9(4-6-10)12-7-1-2-8-17(12,13)14/h3-6H,1-2,7-8,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,14,15,17,18,12,10,13,16,8,7,3,4,5,6,1,2/E:(3,4)(5,6)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:32SSO1O1O1O1NNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;s1s9;s9;s7s11;s7;s13;s13;s2;s14s16;s15s16;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s17;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2157</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000005356</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-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">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H14N2O4S2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-2.70199"
                        y3="-1.20273"
                        z3="0.28609"/>
                  <atom elementType="S"
                        id="a2"
                        x3="4.28857"
                        y3="-0.04059"
                        z3="-0.21731"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.00109"
                        y3="-1.71581"
                        z3="-1.23697"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.97287"
                        y3="-2.17886"
                        z3="1.35955"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.74066"
                        y3="-1.26678"
                        z3="0.75417"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.69005"
                        y3="0.06052"
                        z3="-1.79334"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.75012"
                        y3="0.57749"
                        z3="0.27981"/>
                  <atom elementType="N"
                        id="a8"
                        x3="4.91843"
                        y3="1.50551"
                        z3="0.57241"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.85448"
                        y3="0.56401"
                        z3="0.0119"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.34038"
                        y3="-0.48178"
                        z3="1.00552"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.90159"
                        y3="1.77195"
                        z3="-0.15735"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.50422"
                        y3="1.41222"
                        z3="-0.70908"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.3446"
                        y3="0.41344"
                        z3="0.09216"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.34458"
                        y3="0.85698"
                        z3="-1.07526"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.38669"
                        y3="-0.20282"
                        z3="1.15116"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.42365"
                        y3="0.14012"
                        z3="-0.09022"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.7449"
                        y3="0.73855"
                        z3="-1.16292"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.78237"
                        y3="-0.35141"
                        z3="1.05947"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.03292"
                        y3="0.07459"
                        z3="-0.96471"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.83845"
                        y3="0.9150"
                        z3="0.3794"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.02399"
                        y3="-0.07608"
                        z3="1.97875"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.99399"
                        y3="-1.36138"
                        z3="1.12117"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.36857"
                        y3="2.49487"
                        z3="-0.85274"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.77219"
                        y3="2.28522"
                        z3="0.81452"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.58628"
                        y3="0.91702"
                        z3="-1.70116"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.92412"
                        y3="2.34421"
                        z3="-0.84461"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.20538"
                        y3="1.29017"
                        z3="-1.91533"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.15162"
                        y3="-0.55567"
                        z3="2.03409"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.2943"
                        y3="1.0642"
                        z3="-2.0519"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.35627"
                        y3="-0.84356"
                        z3="1.85058"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.46896"
                        y3="2.01753"
                        z3="-0.13761"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.4783"
                        y3="1.23118"
                        z3="1.39744"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
               </bondArray>
               <formula concise="C 10 H 14 N 2 O 4 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">276.2479999999998</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/C10H14N2O4S2/c11-18(15,16)10-5-3-9(4-6-10)12-7-1-2-8-17(12,13)14/h3-6H,1-2,7-8,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,14,15,17,18,12,10,13,16,8,7,3,4,5,6,1,2/E:(3,4)(5,6)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:32SSO1O1O1O1NNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;s1s9;s9;s7s11;s7;s13;s13;s2;s14s16;s15s16;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s17;s18;s8;s8;/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-31901.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=000005356-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000005356</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">32 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 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="32">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 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="32">0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000261 0.000069 0.122020 0.030530</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">-8.875121e-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">1620.0111729430</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">224</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">512</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">224</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">76</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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="-2.701988"
                                 y3="-1.202727"
                                 z3="0.286088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="4.28857"
                                 y3="-0.040589"
                                 z3="-0.217305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.001086"
                                 y3="-1.715813"
                                 z3="-1.236966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.972865"
                                 y3="-2.178857"
                                 z3="1.359548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.74066"
                                 y3="-1.266782"
                                 z3="0.754173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.690054"
                                 y3="0.060523"
                                 z3="-1.793343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.750118"
                                 y3="0.577485"
                                 z3="0.279812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.918425"
                                 y3="1.505511"
                                 z3="0.572409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.854475"
                                 y3="0.564014"
                                 z3="0.011903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.340381"
                                 y3="-0.481784"
                                 z3="1.005516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.901586"
                                 y3="1.77195"
                                 z3="-0.157348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.504221"
                                 y3="1.41222"
                                 z3="-0.709076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.344598"
                                 y3="0.413443"
                                 z3="0.092162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.344577"
                                 y3="0.856983"
                                 z3="-1.075256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.38669"
                                 y3="-0.202824"
                                 z3="1.15116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.423647"
                                 y3="0.140124"
                                 z3="-0.090215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.744903"
                                 y3="0.738549"
                                 z3="-1.162919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.782367"
                                 y3="-0.351407"
                                 z3="1.059468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.03292"
                                 y3="0.074589"
                                 z3="-0.964712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.838447"
                                 y3="0.914996"
                                 z3="0.379401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.023994"
                                 y3="-0.07608"
                                 z3="1.978749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.993993"
                                 y3="-1.361381"
                                 z3="1.12117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.368572"
                                 y3="2.494866"
                                 z3="-0.852737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.772188"
                                 y3="2.285216"
                                 z3="0.814516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.586276"
                                 y3="0.917018"
                                 z3="-1.701157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.924122"
                                 y3="2.34421"
                                 z3="-0.844607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.205375"
                                 y3="1.290168"
                                 z3="-1.915332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.151616"
                                 y3="-0.555671"
                                 z3="2.034092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.294298"
                                 y3="1.064202"
                                 z3="-2.051896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.35627"
                                 y3="-0.843561"
                                 z3="1.850579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.468965"
                                 y3="2.017532"
                                 z3="-0.137614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.478296"
                                 y3="1.231179"
                                 z3="1.397439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 14 N 2 O 4 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.2479999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14N2O4S2/c11-18(15,16)10-5-3-9(4-6-10)12-7-1-2-8-17(12,13)14/h3-6H,1-2,7-8,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,14,15,17,18,12,10,13,16,8,7,3,4,5,6,1,2/E:(3,4)(5,6)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:32SSO1O1O1O1NNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;s1s9;s9;s7s11;s7;s13;s13;s2;s14s16;s15s16;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s17;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 7.104356 0.000000 1.634751 7.548852 0.000000 1.623812 6.801781 2.830818 0.000000 7.457628 1.628405 8.006303 6.802189 0.000000 7.782167 1.629512 7.913189 7.703897 2.873001 0.000000 2.018725 6.090558 3.020720 2.968647 6.764358 6.785355 0.000000 8.092418 1.846833 8.738960 7.853918 2.783927 2.781533 6.739162 0.000000 2.798169 9.165880 3.192544 4.200377 9.796397 9.726790 3.115925 9.834132 0.000000 1.929162 8.726325 2.888817 2.934370 9.118372 9.469766 2.891048 9.479579 1.531422 0.000000 3.237958 8.388537 3.760448 4.650786 9.206149 8.911888 2.499334 8.854159 1.547822 2.573735 0.000000 2.804891 6.963799 3.210940 4.178203 7.861708 7.400021 1.497783 7.533033 2.600569 3.146198 1.544810 0.000000 2.864769 4.665636 3.654756 3.313237 5.396412 5.387708 1.427448 5.396542 4.513104 4.195465 3.815752 2.510679 0.000000 3.921380 4.134827 4.223611 4.529363 5.213706 4.475843 2.510394 4.904638 5.319576 5.298183 4.439552 2.925410 1.426378 0.000000 3.359775 4.138077 4.412404 3.084742 4.499629 5.220957 2.435996 4.877498 5.418095 4.737534 4.899106 3.798185 1.426900 2.466149 0.000000 5.311966 1.877963 5.846988 5.177722 2.839177 2.836121 4.212899 2.920149 7.291171 6.880369 6.532682 5.126900 2.787677 2.409715 2.409942 0.000000 5.063893 2.823382 5.343574 5.356855 4.083032 3.087243 3.784519 3.697409 6.705405 6.574344 5.827686 4.326068 2.459052 1.408057 2.843569 1.403389 0.000000 4.629503 2.829808 5.478744 4.187050 3.111690 4.094247 3.734857 3.676987 6.781081 6.124374 6.188425 4.961146 2.458588 2.843324 1.406556 1.405210 2.475563 0.000000 2.937564 9.352115 2.721766 4.454676 10.013826 9.758230 3.546623 10.170523 1.106868 2.161240 2.193807 2.872094 4.817901 5.435240 5.824607 7.507958 6.813150 7.122283 0.000000 3.785609 10.189488 4.193378 5.047310 10.808243 10.784260 4.103446 10.774797 1.107449 2.141779 2.184926 3.542468 5.524169 6.352100 6.371614 8.311628 7.740612 7.755197 1.778144 0.000000 2.425311 8.597827 3.751785 3.002035 8.929531 9.496419 2.912739 9.189455 2.228879 1.100854 2.827209 3.427703 4.163748 5.411281 4.489443 6.774912 6.619205 5.885126 3.115220 2.613883 0.000000 2.444549 9.471113 3.107749 3.138838 9.742028 10.212588 3.871668 10.333259 2.226451 1.101942 3.556083 4.152304 5.081902 6.184315 5.504081 7.664421 7.418860 6.851490 2.532672 2.538743 1.824373 0.000000 4.212674 9.043142 4.443812 5.698886 9.985503 9.427061 3.437342 9.447655 2.170690 3.509180 1.106458 2.160686 4.627907 4.994592 5.822856 7.229142 6.368315 7.042148 2.512297 2.484892 3.840027 4.376997 0.000000 3.686504 8.452801 4.561952 4.843818 9.224365 9.130155 2.700189 8.728878 2.185879 2.831186 1.106664 2.165917 3.971612 4.749615 4.857977 6.618786 6.061412 6.153443 3.105152 2.517192 2.644724 3.858045 1.783076 0.000000 2.907895 7.098052 2.705428 4.396434 8.030045 7.327145 2.176851 7.863585 2.864247 3.515624 2.200976 1.111838 2.914567 2.997542 4.269460 5.319589 4.368142 5.321184 2.690373 3.860744 4.073694 4.353589 2.527054 3.099510 0.000000 3.803197 6.684184 4.218718 5.031780 7.746914 7.061349 2.101407 7.037883 3.534074 4.153012 2.170293 1.106114 2.664638 2.722506 3.976219 4.932565 4.017613 4.962853 3.851004 4.343131 4.270668 5.198057 2.449102 2.484254 1.791369 0.000000 4.158588 4.984953 4.160781 5.087533 6.174748 5.048973 2.777194 5.699873 5.084847 5.363715 4.121237 2.598970 2.195008 1.093537 3.461638 3.400795 2.161942 3.936410 5.068185 6.094100 5.622486 6.259546 4.462355 4.600472 2.419463 2.282881 0.000000 3.158892 5.004933 4.490571 2.531144 5.106685 6.202477 2.629971 5.664830 5.240212 4.313836 4.927728 4.114890 2.178880 3.451064 1.092631 3.410101 3.936073 2.175294 5.763435 6.102533 3.902356 4.993116 5.951662 4.760940 4.695580 4.453986 4.359812 0.000000 5.963892 2.926330 6.036032 6.353272 4.392288 2.610339 4.693725 3.737348 7.457507 7.467048 6.517607 4.995004 3.461827 2.190474 3.937498 2.172290 1.094607 3.456387 7.473247 8.489700 7.580709 8.310896 6.919438 6.819783 4.895374 4.570671 2.513578 5.030088 0.000000 5.306845 2.941886 6.244599 4.556922 2.658296 4.420643 4.620509 3.703579 7.573430 6.759449 7.073431 5.938413 3.459303 3.936911 2.186087 2.176892 3.458036 1.094275 7.960464 8.509423 6.427536 7.404495 7.979756 6.958496 6.335868 5.978935 5.029603 2.531018 4.344273 0.000000 8.792842 2.373930 9.321384 8.673639 3.480292 2.679184 7.373136 1.034114 10.426336 10.187080 9.373789 8.016525 6.035181 5.337171 5.693895 3.577830 4.068868 4.542673 10.712082 11.372795 9.948793 11.066846 9.875038 9.293929 8.279052 7.433996 5.990616 6.551993 3.827770 4.672005 0.000000 8.606744 2.374919 9.355467 8.194485 2.682854 3.488961 7.343458 1.034112 10.446577 9.974681 9.523234 8.257770 6.023167 5.710457 5.295420 3.568529 4.553717 4.034686 10.835272 11.366840 9.609389 10.791966 10.179440 9.328572 8.645075 7.814179 6.578909 5.940881 4.697195 3.775835 1.724768 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H14N2O4S2</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="-2.82012"
                                 y3="1.01695"
                                 z3="0.357461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="4.222587"
                                 y3="0.105607"
                                 z3="0.153498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.086117"
                                 y3="0.714074"
                                 z3="1.941735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.165693"
                                 y3="2.425302"
                                 z3="-0.116919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.59436"
                                 y3="1.669409"
                                 z3="-0.107292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.681345"
                                 y3="-0.724809"
                                 z3="1.47836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.801824"
                                 y3="-0.494522"
                                 z3="-0.510742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.883161"
                                 y3="-0.83242"
                                 z3="-1.293754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.893467"
                                 y3="-0.766679"
                                 z3="-0.233856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.453693"
                                 y3="0.653257"
                                 z3="-0.602141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.890256"
                                 y3="-1.85677"
                                 z3="-0.68221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.489453"
                                 y3="-1.739656"
                                 z3="-0.041529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.397928"
                                 y3="-0.371987"
                                 z3="-0.28343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.347128"
                                 y3="-1.289783"
                                 z3="0.514753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.272792"
                                 y3="0.714986"
                                 z3="-0.919566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.362593"
                                 y3="-0.083627"
                                 z3="-0.023591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.744141"
                                 y3="-1.15902"
                                 z3="0.632569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.664158"
                                 y3="0.869917"
                                 z3="-0.783562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.056782"
                                 y3="-0.820027"
                                 z3="0.859597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.875439"
                                 y3="-0.944663"
                                 z3="-0.713954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.155672"
                                 y3="0.784997"
                                 z3="-1.653667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.143741"
                                 y3="1.445374"
                                 z3="-0.269484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.305429"
                                 y3="-2.847995"
                                 z3="-0.41886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.774857"
                                 y3="-1.828994"
                                 z3="-1.78249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.556193"
                                 y3="-1.79064"
                                 z3="1.067132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.870156"
                                 y3="-2.590827"
                                 z3="-0.381334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.156926"
                                 y3="-2.101887"
                                 z3="1.046016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.308414"
                                 y3="1.423476"
                                 z3="-1.514614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.335599"
                                 y3="-1.846117"
                                 z3="1.245954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.191574"
                                 y3="1.711072"
                                 z3="-1.2437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.476696"
                                 y3="-1.595807"
                                 z3="-0.927218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.403656"
                                 y3="-0.165924"
                                 z3="-1.888948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 14 N 2 O 4 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">276.2479999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14N2O4S2/c11-18(15,16)10-5-3-9(4-6-10)12-7-1-2-8-17(12,13)14/h3-6H,1-2,7-8,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,14,15,17,18,12,10,13,16,8,7,3,4,5,6,1,2/E:(3,4)(5,6)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:32SSO1O1O1O1NNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;;s1s9;s9;s7s11;s7;s13;s13;s2;s14s16;s15s16;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s17;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8870080 0.1467993 0.1386857</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= 10440 NPrTT= 51778 LenC2= 8838 LenP2D= 27589.</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= 224 RedAO= T EigKep= 6.76D-04 NBF= 224</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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= 215 215 215 216 216 MxSgAt= 32 MxSgA2= 32.</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">-1593.52002174997</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1593.64833032615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.128308576185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1590.88557157544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.762758750714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1593.71913572709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.833564151645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1593.49116890404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.227966823044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.42230026218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.931131358137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.43102417239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008723910209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.47822248612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047198313736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.49630860879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018086122662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.50150142951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005192820724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.50197807785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000476648338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.50197518496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002892888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.50209414741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000118962445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.50209766658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003519172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.50210124855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003581972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.50227847442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000177225874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.50227852797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.50227828096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000247011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.50227878482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000503858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.50227886605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000081233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.50227887275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.50227887360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.50227887370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.50227887376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1594.50227887374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1594.50227887</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.588678173653e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.995514866236e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.192323240766e+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=323401342.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      173542 IEndB=      173542 NGot=  2818572288 MDV=  2500866147</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2500866147 LenY=  2500815530</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=  25200 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=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 2818571740 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=323237436.</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= 25200 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 1.14D-14 1.01D-09 XBig12= 8.14D+02 2.06D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 1.14D-14 1.01D-09 XBig12= 3.58D+02 3.17D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 1.14D-14 1.01D-09 XBig12= 1.66D+00 2.52D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 1.14D-14 1.01D-09 XBig12= 8.33D-04 2.87D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">80 vectors produced by pass 4 Test12= 1.14D-14 1.01D-09 XBig12= 1.75D-07 4.88D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 1.14D-14 1.01D-09 XBig12= 1.88D-11 3.31D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.14D-14 1.01D-09 XBig12= 3.04D-15 6.31D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 477 with 99 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 205.34 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">307.762 -5.327 170.103 -3.893 -13.681 138.162</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">518.304 -17.547 441.234 -28.670 -64.338 359.263</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">PT1936.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T04:48:57.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-88.31195 -88.29592 -18.78529 -18.78245 -18.77016 -18.77015 -14.05878 -14.03379 -9.97433 -9.97424 -9.96648 -9.96018 -9.94328 -9.94258 -9.94075 -9.93911 -9.93310 -9.93228 -7.90273 -7.88830 -5.92239 -5.92130 -5.91977 -5.90857 -5.90648 -5.90472 -0.98356 -0.98265 -0.89401 -0.88781 -0.87539 -0.82116 -0.80820 -0.77371 -0.72385 -0.71159 -0.70355 -0.65206 -0.61511 -0.60879 -0.58105 -0.55959 -0.53560 -0.50516 -0.48423 -0.48021 -0.46710 -0.46285 -0.45262 -0.44560 -0.43650 -0.42809 -0.42120 -0.41141 -0.40602 -0.40212 -0.39389 -0.38294 -0.37587 -0.36041 -0.34844 -0.34074 -0.33544 -0.32860 -0.29123 -0.27670 -0.27061 -0.26309 -0.25794 -0.25584 -0.25421 -0.25105 -0.24653 -0.24483 -0.23744 -0.21689</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="148">-0.13352 -0.08736 -0.07510 -0.06707 -0.05909 -0.02722 -0.01352 -0.00516 0.00101 0.00739 0.05249 0.06323 0.07292 0.07617 0.07909 0.08314 0.09490 0.10127 0.12121 0.12322 0.12981 0.13701 0.14225 0.14635 0.15296 0.16242 0.16922 0.17585 0.18403 0.19138 0.20655 0.22969 0.24194 0.24676 0.25538 0.25753 0.26433 0.27622 0.28575 0.29416 0.30649 0.31766 0.32234 0.32768 0.33568 0.35023 0.35743 0.36633 0.37087 0.37295 0.37757 0.38665 0.39338 0.39820 0.41285 0.41879 0.42687 0.43138 0.44037 0.44692 0.46913 0.47496 0.49007 0.50817 0.52448 0.54908 0.55654 0.56166 0.57207 0.58536 0.59354 0.59823 0.61670 0.62762 0.63820 0.64320 0.68966 0.69364 0.70419 0.72424 0.73384 0.74060 0.76618 0.77516 0.79023 0.79498 0.80567 0.81788 0.82188 0.83425 0.84875 0.87932 0.88249 0.90530 0.92359 0.93179 0.94282 0.95487 0.96930 0.97360 0.98288 1.00728 1.02408 1.03001 1.06960 1.08645 1.09490 1.10796 1.11597 1.13098 1.15060 1.18737 1.25538 1.28896 1.34766 1.35870 1.39057 1.41573 1.45163 1.47576 1.53081 1.56750 5.03312 5.05158 5.07991 5.09429 5.11862 5.14067 7.32150 7.35507 22.26533 22.45878 22.52160 22.52940 22.54793 22.60112 22.60501 22.63278 22.69292 22.75287 31.37758 31.52790 41.40575 41.42395 41.43123 41.43663 191.54833 191.59471</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">S S O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">0.968032 0.948098 -0.521483 -0.520426 -0.536023 -0.540730 -0.349380 -0.718116 -0.389467 -0.569794 -0.370524 -0.452913 0.397134 -0.305615 -0.305016 -0.054213 -0.238047 -0.231223 0.257116 0.240656 0.279103 0.293930 0.219837 0.214818 0.254596 0.251201 0.258091 0.282041 0.284405 0.285127 0.334467 0.334319</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">S S O O O O N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">0.968032 0.948098 -0.521483 -0.520426 -0.536023 -0.540730 -0.349380 -0.049330 0.108305 0.003239 0.064130 0.052884 0.397134 -0.047524 -0.022974 -0.054213 0.046358 0.053904</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">-2.27637310e+00 -2.27838509e+00 -1.99553232e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.07761995e+02 -5.32652133e+00 1.70102754e+02 -3.89318343e+00 -1.36808229e+01 1.38161671e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-13.9004 -0.0010 0.0015 0.0020 4.8008 5.8706 15.8154 36.1794 59.4775</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="90">-5.1584 35.9939 59.4101 64.6303 95.1161 102.6371 117.9349 141.2752 165.1254 171.5313 178.5579 219.3541 230.0875 254.7159 264.3848 278.3161 305.8347 319.8186 341.1105 350.7886 366.4916 388.6576 404.1384 415.7989 421.1274 460.4306 480.6369 489.9080 543.5707 562.9246 614.2203 640.6428 731.3938 764.3665 794.9911 803.8041 811.1365 820.7495 828.3704 838.7680 851.6725 882.5585 907.5525 938.2067 948.7373 961.2906 964.2533 974.7073 989.7358 1023.4899 1055.0011 1058.9286 1069.6161 1111.2425 1122.4409 1136.9709 1180.4469 1184.4199 1228.5660 1250.8522 1262.1311 1290.1251 1297.0440 1350.1231 1360.8153 1365.1035 1380.3171 1405.9592 1410.1182 1446.4422 1453.8729 1457.8822 1468.3464 1533.3509 1577.5850 1586.0948 2948.9397 2990.3225 2997.6769 3037.1944 3043.6635 3052.5065 3063.7683 3144.5079 3153.3058 3161.1094 3172.0175 3188.4722 3361.4371 3528.7753</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="90">5.2350 6.6190 3.6367 4.2303 6.4219 1.7172 4.4739 7.6094 6.8045 6.4905 5.2164 4.3344 4.6136 3.8929 2.6751 6.1464 4.6217 6.2659 3.4085 3.3819 6.7948 7.9062 4.0309 2.9711 6.6307 5.4905 4.0996 2.0184 2.9963 4.2012 6.7213 5.5125 3.3718 3.1814 3.1138 4.0535 2.5702 2.2367 1.4406 2.0833 1.8124 1.6777 4.0148 6.3512 2.8330 2.2039 1.4588 1.3991 4.5694 2.5843 2.4400 1.5475 1.4884 1.8493 1.3771 1.3780 1.2947 1.1770 2.4068 1.4095 1.3864 1.1767 1.2687 1.3523 1.4703 1.4308 3.9624 3.7642 1.1106 1.1010 1.0888 1.1768 1.7970 1.0853 6.7963 6.4427 1.0643 1.0604 1.0626 1.0959 1.0865 1.0709 1.1014 1.1106 1.0883 1.0904 1.0962 1.0960 1.0414 1.0999</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="90">0.0001 0.0051 0.0076 0.0104 0.0342 0.0107 0.0367 0.0895 0.1093 0.1125 0.0980 0.1229 0.1439 0.1488 0.1102 0.2805 0.2547 0.3776 0.2337 0.2452 0.5377 0.7036 0.3879 0.3026 0.6928 0.6858 0.5580 0.2854 0.5216 0.7844 1.4940 1.3330 1.0627 1.0951 1.1595 1.5430 0.9963 0.8877 0.5824 0.8635 0.7746 0.7699 1.9483 3.2938 1.5024 1.1999 0.7992 0.7832 2.6372 1.5950 1.6001 1.0224 1.0033 1.3454 1.0222 1.0495 1.0629 0.9728 2.1404 1.2994 1.3012 1.1539 1.2576 1.4523 1.6042 1.5710 4.4480 4.3839 1.3012 1.3572 1.3560 1.4736 2.2828 1.5034 9.9657 9.5494 5.4531 5.5869 5.6261 5.9559 5.9301 5.8789 6.0914 6.4701 6.3755 6.4195 6.4987 6.5651 6.9330 8.0695</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="90">1.6212 0.5350 2.4536 3.4567 5.3789 37.1916 1.9529 1.0259 0.2917 15.3695 0.2098 4.8564 7.1852 7.4914 6.5715 27.7345 8.0732 6.1636 6.3776 10.2540 40.0788 10.2668 31.0218 0.1234 38.3802 35.8889 167.5707 25.6673 42.8518 77.3750 0.8148 6.5126 5.4044 6.5610 16.0345 26.5774 254.2769 8.9361 8.6418 3.1575 72.6240 18.9565 57.0809 56.0294 5.1954 16.5889 4.1174 0.5238 0.3546 4.4450 42.4007 5.7908 28.3630 0.2338 4.9038 4.9199 5.8948 12.5524 52.8260 0.7531 1.1340 10.8538 0.8093 3.0052 3.6826 0.9362 2.9906 17.9191 8.7754 30.8071 14.4462 10.4298 34.3634 18.5541 8.7689 6.8442 18.1047 14.1939 37.6837 9.5466 10.3974 2.6554 28.8784 1.3050 1.5733 1.0880 5.9528 1.0679 29.4784 23.8199</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="32">16 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="8640">0.01 -0.02 0.05 -0.01 0.02 -0.01 0.03 -0.10 0.04 0.00 0.00 0.11 -0.02 -0.01 -0.22 -0.02 0.22 0.12 0.00 0.03 -0.04 0.03 -0.29 0.21 0.00 0.01 -0.01 -0.01 0.03 0.06 -0.01 0.04 -0.09 0.00 0.00 -0.10 0.00 0.02 -0.04 0.00 -0.01 -0.08 0.00 0.04 0.00 0.00 0.01 -0.02 0.00 -0.02 -0.07 0.00 0.04 0.01 0.02 -0.05 -0.01 -0.01 0.03 0.00 -0.03 0.09 0.06 -0.01 0.01 0.11 0.00 0.02 -0.14 -0.02 0.10 -0.09 0.02 -0.06 -0.10 0.00 0.02 -0.15 0.00 -0.04 -0.11 0.00 0.06 0.03 -0.01 -0.04 -0.09 0.00 0.06 0.05 0.37 0.07 0.40 -0.32 -0.34 -0.17 0.09 -0.01 -0.02 -0.05 0.04 0.07 0.26 0.01 0.01 0.08 -0.03 -0.10 -0.10 0.06 0.14 -0.12 0.03 0.08 -0.03 -0.05 -0.12 0.11 0.12 0.09 -0.03 0.06 0.19 -0.03 0.05 0.17 -0.10 0.04 0.07 -0.04 -0.02 -0.06 -0.02 -0.08 -0.14 -0.03 -0.07 -0.12 -0.01 -0.09 -0.16 -0.03 -0.04 -0.07 -0.03 -0.05 -0.08 -0.02 -0.07 -0.12 0.09 0.04 0.21 -0.08 0.09 0.30 -0.15 0.06 0.13 0.03 0.06 0.26 -0.11 0.04 0.09 -0.21 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               <property>
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