<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000257552</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-2.44084"
                        y3="0.10213"
                        z3="0.72522"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.81262"
                        y3="-1.13704"
                        z3="1.36922"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.70669"
                        y3="1.39074"
                        z3="1.32315"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.11435"
                        y3="-3.62448"
                        z3="0.03362"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.41255"
                        y3="3.49131"
                        z3="-0.09264"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.18724"
                        y3="-2.79163"
                        z3="-0.13436"/>
                  <atom elementType="O"
                        id="a7"
                        x3="3.40802"
                        y3="2.48238"
                        z3="-0.23006"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.16828"
                        y3="0.10432"
                        z3="-0.8311"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.71472"
                        y3="0.02421"
                        z3="0.41661"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.0198"
                        y3="1.20325"
                        z3="0.29324"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.0815"
                        y3="-1.21574"
                        z3="0.33666"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.40303"
                        y3="1.14187"
                        z3="0.04801"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.30167"
                        y3="-1.2790"
                        z3="0.09144"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.04973"
                        y3="-0.09991"
                        z3="-0.04953"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.96902"
                        y3="1.32813"
                        z3="-1.63905"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.06965"
                        y3="-1.15917"
                        z3="-1.59531"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.00518"
                        y3="-2.57395"
                        z3="-0.01241"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.21218"
                        y3="2.36891"
                        z3="-0.10113"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.46845"
                        y3="2.18683"
                        z3="0.3952"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.65005"
                        y3="-2.1508"
                        z3="0.47305"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.13465"
                        y3="-0.14859"
                        z3="-0.23188"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.17122"
                        y3="2.22071"
                        z3="-1.0137"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.70926"
                        y3="1.35204"
                        z3="-2.46012"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.96694"
                        y3="1.41812"
                        z3="-2.08671"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.34617"
                        y3="-2.00943"
                        z3="-0.94011"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.07767"
                        y3="-1.34735"
                        z3="-2.03493"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.80777"
                        y3="-1.15065"
                        z3="-2.41853"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.57097"
                        y3="-4.50991"
                        z3="-0.01795"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.94156"
                        y3="4.33302"
                        z3="-0.17521"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
               </bondArray>
               <formula concise="C10H11NO6S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.1750999999999</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/C10H11NO6S/c1-11(2)18(16,17)8-4-6(9(12)13)3-7(5-8)10(14)15/h3-5,12,14H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,14,10,11,12,13,9,18,17,8,5,7,4,6,2,3,1/E:(1,2)(4,5)(6,7)(9,10)(12,14)(13,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1,16.1,17.1/rA:29SO1O1OOO1O1NC3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:s1;s1;;;;;s1;s1;s9;s9;s10;s11;s12s13;s8;s8;s4s6s13;s5s7s12;s10;s11;s14;s15;s15;s15;s16;s16;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28864.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=000257552.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000257552</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">32 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="29">0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 1 1 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">2 3 8 9 17 28 18 29 17 18 15 16 10 11 12 19 13 20 14 18 14 17 21 22 23 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.4452 1.4452 1.7179 1.7552 1.3782 0.9976 1.3781 0.9976 1.2081 1.2081 1.4799 1.4799 1.3946 1.3946 1.4061 1.1028 1.4062 1.1028 1.4035 1.4774 1.4035 1.4774 1.1012 1.1084 1.1058 1.1012 1.1085 1.1012 1.1057</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">2 2 2 3 3 8 17 18 1 1 15 1 1 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 8 8 8 22 22 23 8 8 8 25 25 26 4 4 6 5 5 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 1 1 1 1 1 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">3 8 9 8 9 9 28 29 15 16 16 10 11 11 12 19 19 13 20 20 14 18 18 14 17 17 13 21 21 22 23 24 23 24 24 25 26 27 26 27 27 6 13 13 7 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="47">122.1979 107.2091 107.0543 107.2038 107.0514 104.9036 112.2711 112.2705 116.0157 116.0077 114.5267 119.7345 119.7416 120.4958 119.7774 120.8414 119.3786 119.7779 120.8434 119.3761 120.2665 121.3409 118.3905 120.2659 121.339 118.3929 119.3899 120.3039 120.306 109.4712 109.4588 114.3326 106.2239 109.2407 107.7914 109.453 114.3354 109.4744 109.2451 106.2275 107.7837 119.8993 110.9772 129.121 119.9003 110.9785 129.1187</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">2 2 3 3 9 9 2 2 3 3 8 8 28 28 29 29 1 1 1 16 16 16 1 1 1 15 15 15 1 1 11 11 1 1 10 10 9 9 19 19 9 9 20 20 10 10 18 18 10 10 14 14 11 11 17 17 11 11 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">8 8 8 8 8 8 9 9 9 9 9 9 17 17 18 18 15 15 15 15 15 15 16 16 16 16 16 16 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 14 14 14 14 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">15 16 15 16 15 16 10 11 10 11 10 11 6 13 7 12 22 23 24 22 23 24 25 26 27 25 26 27 12 19 12 19 13 20 13 20 14 18 14 18 14 17 14 17 13 21 13 21 5 7 5 7 12 21 12 21 4 6 4 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">176.9385 -44.2889 44.1072 -177.1203 -69.4744 69.2982 -155.3312 22.7485 -22.7162 155.3636 90.9727 -90.9476 1.5934 -178.9336 -1.5907 178.9337 -46.8902 -162.9435 76.0307 173.7312 57.6779 -63.3479 47.101 -75.8137 163.1571 -173.5171 63.5683 -57.461 179.9046 0.4974 1.8396 -177.5676 -179.9049 -0.4976 -1.8401 177.5672 -1.1166 179.4263 178.2993 -1.1578 1.1177 -179.4275 -178.2984 1.1565 0.4045 -179.4077 179.8774 0.0652 -5.6379 174.948 174.8952 -4.5189 -0.405 179.4072 -179.8758 -0.0636 5.7051 -174.8838 -174.8301 4.581</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>
                  </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">146</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 9045 NPrTT= 46163 LenC2= 8030 LenP2D= 26037.</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= 210 RedAO= T EigKep= 5.81D-04 NBF= 210</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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 146</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="81">0.00588 0.00623 0.00687 0.00964 0.01024 0.01056 0.01065 0.01686 0.01734 0.01749 0.01980 0.01980 0.02033 0.02039 0.02061 0.02094 0.02122 0.02361 0.05954 0.06136 0.06892 0.06962 0.07700 0.07730 0.09474 0.10272 0.10851 0.12147 0.14442 0.15968 0.15990 0.15999 0.16000 0.16000 0.16000 0.16000 0.16015 0.16207 0.16967 0.17619 0.18632 0.18958 0.19671 0.21023 0.23490 0.23592 0.24937 0.24990 0.24999 0.25000 0.25000 0.25238 0.25814 0.27071 0.32764 0.32886 0.33056 0.33095 0.33372 0.33500 0.33532 0.33548 0.33786 0.34576 0.34746 0.34873 0.35604 0.41291 0.41617 0.44442 0.44969 0.46143 0.46327 0.48118 0.48973 0.49442 0.49699 0.53813 0.98116 0.99459 1.00852</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.02572291D-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">0.00091837 0.00000043</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000045 0.00000038</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="136">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="136">3.06973 3.06959 3.57058 3.60872 2.64354 1.87950 2.64349 1.87949 2.36556 2.36556 2.79737 2.79731 2.64939 2.64943 2.68139 2.06778 2.68141 2.06764 2.67360 2.82138 2.67375 2.82132 2.06948 2.08356 2.08814 2.10409 2.08348 2.10412 2.08815 2.16530 1.83828 1.85501 1.83843 1.85453 1.90246 1.91089 1.91107 1.94331 1.94309 2.02659 2.06116 2.06161 2.15997 2.05537 2.11721 2.11010 2.05503 2.11821 2.10945 2.09751 2.12072 2.06491 2.09780 2.12094 2.06440 2.10058 2.09134 2.09121 1.90229 1.86976 1.99138 1.88226 1.92103 1.89354 1.90217 1.99152 1.86975 1.92116 1.88233 1.89334 2.13921 1.95473 2.18924 2.13927 1.95466 2.18925 -3.12902 -0.83749 0.83923 3.13077 -1.14465 1.14688 -2.71402 0.39672 -0.37760 2.73315 1.59574 -1.57670 0.01755 -3.12684 -0.01752 3.12660 -0.77916 -2.81138 1.37576 -3.02701 1.22395 -0.87209 0.78151 -1.37358 2.81374 3.02946 0.87437 -1.22149 3.12416 0.01666 0.01529 -3.09221 -3.12465 -0.01681 -0.01579 3.09205 -0.00512 -3.13670 3.10253 -0.02906 0.00613 3.13823 -3.10189 0.03021 -0.00368 -3.13384 3.12822 -0.00195 -0.02082 3.12339 3.13060 -0.00837 0.00316 3.13333 -3.12925 0.00092 0.02373 -3.12075 -3.12717 0.01153</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="136">-0.00001 -0.00001 -0.00007 0.00010 -0.00001 -0.00003 -0.00002 -0.00003 -0.00006 -0.00006 -0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00002 0.00002 0.00002 -0.00007 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="136">0.00003 0.00004 -0.00051 0.00047 -0.00006 -0.00004 -0.00006 -0.00004 -0.00005 -0.00005 -0.00028 -0.00029 -0.00004 -0.00005 0.00006 -0.00003 0.00006 -0.00003 0.00001 -0.00006 0.00001 -0.00006 0.00000 0.00004 0.00001 0.00003 0.00004 0.00002 0.00001 -0.00003 0.00015 0.00007 0.00014 0.00004 -0.00046 0.00001 0.00002 -0.00001 0.00002 0.00021 -0.00007 -0.00006 0.00013 -0.00005 0.00008 -0.00003 -0.00005 0.00009 -0.00004 -0.00006 0.00003 0.00003 -0.00006 0.00002 0.00003 0.00009 -0.00005 -0.00004 0.00020 0.00015 0.00001 -0.00018 -0.00007 -0.00011 0.00019 0.00001 0.00015 -0.00007 -0.00018 -0.00010 -0.00002 0.00003 0.00000 -0.00002 0.00003 -0.00001 0.00019 0.00050 0.00005 0.00036 0.00014 0.00044 0.00010 -0.00008 0.00014 -0.00004 0.00011 -0.00007 0.00010 -0.00008 0.00001 -0.00001 -0.00004 -0.00001 0.00002 -0.00025 -0.00022 -0.00019 -0.00029 -0.00035 -0.00033 -0.00009 -0.00015 -0.00013 -0.00013 -0.00003 0.00006 0.00016 0.00013 0.00007 -0.00006 -0.00012 -0.00009 -0.00001 -0.00018 -0.00011 0.00008 0.00000 0.00014 0.00006 0.00011 -0.00003 0.00004 -0.00010 0.00007 0.00005 0.00014 0.00012 -0.00011 0.00004 -0.00003 0.00012 0.00002 -0.00016 -0.00006 -0.00024</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="136">-0.00009 -0.00009 0.00001 0.00023 0.00001 -0.00002 0.00000 -0.00002 -0.00003 -0.00003 0.00006 0.00006 0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 0.00000 0.00003 0.00000 0.00003 0.00001 -0.00005 0.00000 0.00004 -0.00004 0.00004 0.00000 -0.00016 0.00010 0.00009 0.00009 0.00006 -0.00020 -0.00006 -0.00006 -0.00003 0.00002 -0.00022 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00004 -0.00005 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00006 -0.00001 0.00002 -0.00002 0.00000 0.00006 0.00016 -0.00009 -0.00007 0.00017 -0.00010 -0.00007 0.00066 0.00035 0.00075 0.00043 0.00072 0.00041 0.00028 0.00019 0.00018 0.00009 0.00022 0.00013 -0.00008 -0.00003 0.00008 0.00003 -0.00043 -0.00042 -0.00046 -0.00023 -0.00022 -0.00026 -0.00025 -0.00017 -0.00026 -0.00047 -0.00040 -0.00049 -0.00003 -0.00007 0.00007 0.00003 0.00006 0.00005 -0.00004 -0.00005 0.00016 0.00004 0.00020 0.00008 -0.00022 -0.00007 -0.00021 -0.00006 -0.00042 0.00021 -0.00030 0.00033 0.00024 0.00019 0.00012 0.00007 0.00045 -0.00018 0.00030 -0.00033 -0.00027 -0.00022 -0.00012 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="136">-0.00005 -0.00005 -0.00050 0.00069 -0.00005 -0.00006 -0.00006 -0.00006 -0.00007 -0.00007 -0.00022 -0.00023 -0.00004 -0.00005 0.00007 -0.00002 0.00008 -0.00002 0.00001 -0.00003 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00006 0.00000 0.00006 0.00002 -0.00019 0.00024 0.00016 0.00023 0.00011 -0.00067 -0.00004 -0.00004 -0.00004 0.00004 0.00000 -0.00008 -0.00005 0.00012 -0.00005 0.00011 -0.00006 -0.00005 0.00013 -0.00009 -0.00006 0.00004 0.00002 -0.00006 0.00004 0.00003 0.00009 -0.00005 -0.00005 0.00016 0.00016 -0.00001 -0.00018 -0.00006 -0.00008 0.00013 -0.00001 0.00017 -0.00009 -0.00018 -0.00004 0.00014 -0.00007 -0.00007 0.00015 -0.00007 -0.00008 0.00086 0.00085 0.00080 0.00079 0.00086 0.00085 0.00038 0.00011 0.00032 0.00005 0.00033 0.00006 0.00002 -0.00011 0.00008 0.00001 -0.00047 -0.00043 -0.00044 -0.00048 -0.00044 -0.00045 -0.00054 -0.00052 -0.00059 -0.00056 -0.00054 -0.00061 -0.00016 -0.00010 0.00013 0.00019 0.00019 0.00012 -0.00010 -0.00018 0.00007 0.00002 0.00002 -0.00003 -0.00014 -0.00007 -0.00007 0.00000 -0.00030 0.00018 -0.00025 0.00023 0.00031 0.00024 0.00026 0.00019 0.00034 -0.00014 0.00027 -0.00021 -0.00024 -0.00038 -0.00017 -0.00031</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="136">3.06968 3.06953 3.57008 3.60941 2.64349 1.87944 2.64343 1.87943 2.36549 2.36548 2.79715 2.79708 2.64935 2.64937 2.68146 2.06776 2.68149 2.06762 2.67361 2.82135 2.67375 2.82129 2.06949 2.08356 2.08815 2.10415 2.08348 2.10418 2.08817 2.16510 1.83853 1.85517 1.83866 1.85464 1.90180 1.91084 1.91103 1.94327 1.94313 2.02659 2.06109 2.06155 2.16009 2.05532 2.11732 2.11004 2.05498 2.11834 2.10936 2.09745 2.12077 2.06492 2.09774 2.12098 2.06443 2.10068 2.09129 2.09116 1.90245 1.86992 1.99137 1.88208 1.92097 1.89346 1.90230 1.99151 1.86992 1.92107 1.88216 1.89330 2.13935 1.95467 2.18917 2.13941 1.95460 2.18917 -3.12817 -0.83664 0.84003 3.13155 -1.14379 1.14773 -2.71364 0.39683 -0.37728 2.73320 1.59608 -1.57664 0.01757 -3.12695 -0.01744 3.12662 -0.77963 -2.81181 1.37532 -3.02749 1.22351 -0.87254 0.78097 -1.37410 2.81315 3.02890 0.87383 -1.22210 3.12400 0.01656 0.01542 -3.09202 -3.12446 -0.01670 -0.01589 3.09187 -0.00505 -3.13668 3.10255 -0.02909 0.00599 3.13816 -3.10196 0.03022 -0.00398 -3.13367 3.12796 -0.00172 -0.02051 3.12363 3.13086 -0.00819 0.00350 3.13318 -3.12897 0.00071 0.02349 -3.12113 -3.12735 0.01122</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">0.000105 0.000018 0.004379 0.000918</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.507785e-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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 1 1 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">2 3 8 9 17 28 18 29 17 18 15 16 10 11 12 19 13 20 14 18 14 17 21 22 23 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.6244 1.6244 1.8895 1.9097 1.3989 0.9946 1.3989 0.9946 1.2518 1.2518 1.4803 1.4803 1.402 1.402 1.4189 1.0942 1.4189 1.0941 1.4148 1.493 1.4149 1.493 1.0951 1.1026 1.105 1.1134 1.1025 1.1135 1.105</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">2 2 2 3 3 8 17 18 1 1 15 1 1 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 8 8 8 22 22 23 8 8 8 25 25 26 4 4 6 5 5 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 1 1 1 1 1 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">3 8 9 8 9 9 28 29 15 16 16 10 11 11 12 19 19 13 20 20 14 18 18 14 17 17 13 21 21 22 23 24 23 24 24 25 26 27 26 27 27 6 13 13 7 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="47">124.0625 105.3258 106.2844 105.3341 106.2567 109.0031 109.4858 109.4965 111.3436 111.3307 116.1153 118.096 118.1213 123.7572 117.7638 121.307 120.8998 117.7445 121.3645 120.8623 120.1786 121.5085 118.3104 120.1952 121.521 118.2817 120.3546 119.8249 119.8172 108.9931 107.1296 114.0976 107.8457 110.0672 108.4917 108.9862 114.1055 107.1286 110.0744 107.8497 108.4802 122.5677 111.9979 125.4342 122.571 111.994 125.4348</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">2 2 3 3 9 9 2 2 3 3 8 8 28 28 29 29 1 1 1 16 16 16 1 1 1 15 15 15 1 1 11 11 1 1 10 10 9 9 19 19 9 9 20 20 10 10 18 18 10 10 14 14 11 11 17 17 11 11 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">8 8 8 8 8 8 9 9 9 9 9 9 17 17 18 18 15 15 15 15 15 15 16 16 16 16 16 16 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 14 14 14 14 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">15 16 15 16 15 16 10 11 10 11 10 11 6 13 7 12 22 23 24 22 23 24 25 26 27 25 26 27 12 19 12 19 13 20 13 20 14 18 14 18 14 17 14 17 13 21 13 21 5 7 5 7 12 21 12 21 4 6 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">-179.2797 -47.9846 48.0846 179.3797 -65.5837 65.7115 -155.5022 22.7304 -21.6348 156.5977 91.4294 -90.338 1.0054 -179.1548 -1.0038 179.1411 -44.6427 -161.0804 78.8252 -173.4349 70.1273 -49.9671 44.777 -78.7005 161.2154 173.5755 50.098 -69.9861 179.001 0.9545 0.876 -177.1706 -179.0293 -0.9632 -0.9047 177.1614 -0.2933 -179.7197 177.7616 -1.6648 0.3511 179.8075 -177.7252 1.7312 -0.2109 -179.556 179.2337 -0.1115 -1.1929 178.957 179.3703 -0.4798 0.1812 179.5264 -179.2926 0.0526 1.3598 -178.8059 -179.1737</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.440836"
                                 y3="0.102127"
                                 z3="0.725221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.812616"
                                 y3="-1.137043"
                                 z3="1.369217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.706691"
                                 y3="1.390736"
                                 z3="1.323151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.114354"
                                 y3="-3.624479"
                                 z3="0.033621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.412549"
                                 y3="3.491306"
                                 z3="-0.092639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.187244"
                                 y3="-2.791627"
                                 z3="-0.134355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.408023"
                                 y3="2.482384"
                                 z3="-0.230061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.168284"
                                 y3="0.10432"
                                 z3="-0.831102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.714723"
                                 y3="0.024205"
                                 z3="0.416609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.019802"
                                 y3="1.203253"
                                 z3="0.293244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.081498"
                                 y3="-1.215736"
                                 z3="0.336656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.403026"
                                 y3="1.141869"
                                 z3="0.048009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.30167"
                                 y3="-1.278997"
                                 z3="0.09144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.049729"
                                 y3="-0.099911"
                                 z3="-0.049525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.96902"
                                 y3="1.328128"
                                 z3="-1.639048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.069646"
                                 y3="-1.159172"
                                 z3="-1.595309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.005184"
                                 y3="-2.573945"
                                 z3="-0.012405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.212184"
                                 y3="2.368906"
                                 z3="-0.101128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.468454"
                                 y3="2.186831"
                                 z3="0.395204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.650051"
                                 y3="-2.150799"
                                 z3="0.473046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.134651"
                                 y3="-0.14859"
                                 z3="-0.231882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.17122"
                                 y3="2.220705"
                                 z3="-1.013699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.709258"
                                 y3="1.352039"
                                 z3="-2.460124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.966937"
                                 y3="1.418118"
                                 z3="-2.086711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.346171"
                                 y3="-2.009435"
                                 z3="-0.940114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.077674"
                                 y3="-1.347349"
                                 z3="-2.03493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.807768"
                                 y3="-1.15065"
                                 z3="-2.418532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.570968"
                                 y3="-4.509912"
                                 z3="-0.017949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.941562"
                                 y3="4.333019"
                                 z3="-0.175206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                        </bondArray>
                        <formula concise="C10H11NO6S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.1750999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11NO6S/c1-11(2)18(16,17)8-4-6(9(12)13)3-7(5-8)10(14)15/h3-5,12,14H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,14,10,11,12,13,9,18,17,8,5,7,4,6,2,3,1/E:(1,2)(4,5)(6,7)(9,10)(12,14)(13,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1,16.1,17.1/rA:29SO1O1OOO1O1NC3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:s1;s1;;;;;s1;s1;s9;s9;s10;s11;s12s13;s8;s8;s4s6s13;s5s7s12;s10;s11;s14;s15;s15;s15;s16;s16;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4301535 0.3076178 0.2048628</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="210">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="210">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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   O  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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="210">0.74089 1.22758 0.97492 1.00636 1.14426 0.40709 1.79967 1.80102 1.79908 0.20829 0.20668 0.20889 0.75042 0.76840 0.73349 0.44872 0.17384 0.43868 1.13252 0.85904 0.95742 1.02280 1.23242 1.02134 1.16071 0.44498 0.31172 0.40766 1.13252 0.85904 0.95741 1.02282 1.24104 1.00486 1.16855 0.45218 0.29875 0.41362 1.13229 0.85946 0.94748 0.88357 1.20870 0.99403 1.26602 0.42432 0.21327 0.51724 1.13229 0.85946 0.94748 0.88356 1.21152 0.99182 1.26540 0.42832 0.20982 0.51668 1.13246 0.85920 0.97389 0.83987 1.08973 1.30028 1.01815 0.20316 0.42998 0.35724 1.13246 0.85920 0.97389 0.83985 1.08270 1.30656 1.01891 0.19428 0.43904 0.35706 1.15941 0.83085 0.82376 0.79398 1.19002 0.92610 0.90527 0.45211 0.09150 0.14850 1.17422 0.81382 0.74400 0.54698 0.87506 0.95451 0.84315 -0.03633 -0.01131 0.24294 1.17438 0.81382 0.75427 0.59974 0.92186 0.97074 0.71770 0.00364 0.16806 0.17447 1.17438 0.81382 0.75428 0.59958 0.92707 0.96483 0.71841 0.02282 0.14710 0.17622 1.17429 0.81390 0.75586 0.42471 0.91839 0.91121 0.80648 -0.22147 -0.09447 0.22541 1.17429 0.81390 0.75586 0.42472 0.92162 0.90780 0.80666 -0.23456 -0.08061 0.22467 1.17439 0.81382 0.75434 0.63472 0.97280 0.92117 0.71282 0.19914 0.14107 0.18450 1.17425 0.81441 0.73163 0.69823 0.95171 0.83246 0.90300 0.20491 0.11831 0.18418 1.17425 0.81441 0.73164 0.69826 0.95350 0.82360 0.91012 0.20567 0.11177 0.18986 1.17453 0.81381 0.80694 0.18901 0.86153 0.88322 0.74593 0.11184 0.13716 0.16271 1.17453 0.81381 0.80694 0.18895 0.87295 0.87089 0.74684 0.11589 0.13333 0.16253 0.49874 0.17779 0.49875 0.17781 0.50137 0.18762 0.50423 0.21873 0.50738 0.24511 0.51430 0.26214 0.50425 0.21876 0.51430 0.26200 0.50739 0.24518 0.46653 0.13905 0.46652 0.13904</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.1335 -0.0865 -4.5524</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5552</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-137.1122 -93.3187 -112.6758</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.1351 16.9109 -0.9907</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-22.7433 21.0502 1.6931 2.1351 16.9109 -0.9907</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">34.0935 -4.4182 -15.2698 58.4184 4.5553 -44.0155 29.1937 0.4575 -13.4754 0.5546</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4139.2266 -1607.2856 -559.1012 41.5953 143.9784 66.5513 -2.1025 22.8669 16.1674 -1065.2994 -687.4342 -501.2532 4.3733 35.2793 6.5859</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-2.509957"
                                 y3="0.112404"
                                 z3="0.71489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.914906"
                                 y3="-1.28936"
                                 z3="1.428933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.793562"
                                 y3="1.57655"
                                 z3="1.358607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.231323"
                                 y3="-3.688211"
                                 z3="0.135454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.545895"
                                 y3="3.554665"
                                 z3="0.034167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.329675"
                                 y3="-2.729651"
                                 z3="-0.15997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.552498"
                                 y3="2.410332"
                                 z3="-0.236547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.419252"
                                 y3="0.110124"
                                 z3="-0.941393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.629785"
                                 y3="0.025395"
                                 z3="0.392166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.077497"
                                 y3="1.230775"
                                 z3="0.280755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.029886"
                                 y3="-1.239617"
                                 z3="0.317905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.477651"
                                 y3="1.157831"
                                 z3="0.062568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.370964"
                                 y3="-1.294537"
                                 z3="0.098821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.118482"
                                 y3="-0.10014"
                                 z3="-0.02978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.126747"
                                 y3="1.335754"
                                 z3="-1.718289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.234591"
                                 y3="-1.173426"
                                 z3="-1.655261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.096622"
                                 y3="-2.596256"
                                 z3="0.009723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.313039"
                                 y3="2.38891"
                                 z3="-0.062534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.424559"
                                 y3="2.196826"
                                 z3="0.390341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.612746"
                                 y3="-2.155275"
                                 z3="0.455766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.200539"
                                 y3="-0.149653"
                                 z3="-0.190989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.186645"
                                 y3="2.208694"
                                 z3="-1.047426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.922727"
                                 y3="1.437257"
                                 z3="-2.47798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.142268"
                                 y3="1.320316"
                                 z3="-2.238195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.370192"
                                 y3="-2.003242"
                                 z3="-0.942105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.252643"
                                 y3="-1.2696"
                                 z3="-2.171305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.036455"
                                 y3="-1.243036"
                                 z3="-2.41236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.7537"
                                 y3="-4.533042"
                                 z3="0.084594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.139134"
                                 y3="4.349516"
                                 z3="-0.039856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                        </bondArray>
                        <formula concise="C10H11NO6S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.1750999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11NO6S/c1-11(2)18(16,17)8-4-6(9(12)13)3-7(5-8)10(14)15/h3-5,12,14H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,14,10,11,12,13,9,18,17,8,5,7,4,6,2,3,1/E:(1,2)(4,5)(6,7)(9,10)(12,14)(13,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1,16.1,17.1/rA:29SO1O1OOO1O1NC3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:s1;s1;;;;;s1;s1;s9;s9;s10;s11;s12s13;s8;s8;s4s6s13;s5s7s12;s10;s11;s14;s15;s15;s15;s16;s16;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 1.624433 0.000000 1.624355 2.869340 0.000000 5.364476 4.961732 6.738955 0.000000 5.363067 6.731173 4.949542 7.250412 0.000000 6.553164 6.602563 7.638290 2.325768 6.535456 0.000000 6.552792 7.634714 6.596377 6.535937 2.325777 5.145380 0.000000 1.889470 2.798457 2.798552 6.100393 6.121215 7.363624 7.375166 0.000000 1.909651 2.832886 2.832317 4.161790 4.161429 4.855148 4.855379 3.093006 0.000000 2.852042 4.077237 3.086147 5.054587 2.759976 5.143527 3.706021 3.869982 1.401998 0.000000 2.852422 3.091957 4.080657 2.760353 5.054575 3.706105 5.144222 3.859461 1.402016 2.473003 0.000000 4.173663 5.210591 4.483113 4.852847 2.397973 4.311848 2.441971 5.107376 2.415023 1.418929 2.843523 0.000000 4.173796 4.487527 5.212819 2.398023 4.852787 2.441941 4.312496 5.099146 2.414802 2.843125 1.418941 2.454956 0.000000 4.692777 5.373740 5.372810 3.699812 3.699938 2.897976 2.898556 5.616204 2.783302 2.456296 2.456578 1.414809 1.414887 0.000000 2.792378 4.103792 3.104237 6.904300 5.461525 7.787250 6.925503 1.480303 3.522198 3.778144 4.513222 4.939999 5.518127 5.694320 0.000000 2.792144 3.102884 4.103691 5.429106 6.932681 6.909944 7.805169 1.480272 3.523371 4.527501 3.764028 5.530906 4.929768 5.696448 2.512287 0.000000 5.390238 5.370060 6.568538 1.398899 6.175574 1.251803 5.219784 6.217232 3.801659 4.335491 2.541157 3.805139 1.492980 2.496524 6.762419 5.763545 0.000000 5.389635 6.563958 5.362550 6.175817 1.398873 5.219454 1.251798 6.230925 3.801732 2.541018 4.335924 1.493010 3.805434 2.496857 5.782900 6.782567 4.990384 0.000000 2.966316 4.408401 2.633336 6.118871 2.419355 6.218303 4.031819 3.885361 2.181108 1.094223 3.459791 2.192111 3.936814 3.452480 3.534060 4.841422 5.429075 2.781445 0.000000 2.967983 2.645147 4.415609 2.419314 6.118896 4.031343 6.218788 3.867889 2.181665 3.460115 1.094149 3.937136 2.191662 3.452382 4.820167 3.506357 2.781024 5.429408 4.356660 0.000000 5.787837 6.428199 6.427307 4.062730 4.063313 2.583414 2.584468 6.667250 3.878414 3.446958 3.447120 2.177648 2.177635 1.095119 6.676348 6.678556 2.691613 2.692296 4.357206 4.356828 0.000000 2.821009 4.294482 2.518553 7.462649 5.037700 8.224187 6.790746 2.114082 3.657423 3.657186 4.870328 4.908366 5.861596 5.874580 1.102574 3.436640 7.219280 5.590082 3.113909 5.284767 6.862317 0.000000 3.734377 4.869714 4.001727 7.724292 6.379665 8.679495 7.864470 2.091858 4.590703 4.863645 5.489703 5.974659 6.490436 6.697274 1.104997 2.822421 7.660969 6.754613 4.587089 5.698169 7.647845 1.784214 0.000000 3.211691 4.566750 3.664263 6.488503 4.874269 7.117824 6.133930 2.185623 3.298973 3.358643 4.189160 4.292287 4.964061 5.004876 1.113435 2.784193 6.193614 5.071998 3.260061 4.655814 5.907406 1.816004 1.800335 0.000000 2.821630 2.517684 4.294263 5.017388 7.484073 6.784366 8.240212 2.113935 3.661349 4.882705 3.650807 5.873954 4.905542 5.880448 3.436659 1.102531 5.580653 7.236280 5.300258 3.095265 6.868367 4.217248 3.808049 3.772755 0.000000 3.210337 3.660696 4.566557 4.827923 6.524303 6.110606 7.140368 2.185702 3.298797 4.206426 3.337322 4.979729 4.276052 5.006047 2.785166 1.113451 5.043115 6.219089 4.681883 3.221054 5.908733 3.772795 3.195356 2.593129 1.816061 0.000000 3.734582 4.001943 4.869809 6.341902 7.756678 7.844945 8.699050 2.091823 4.591261 5.504290 4.848397 6.503445 5.962286 6.698220 2.821251 1.105002 6.731443 7.683019 5.721326 4.558521 7.648794 3.807841 2.683506 3.192029 1.784228 1.800221 0.000000 6.336893 5.841627 7.721906 0.994587 8.090533 2.407432 7.179781 7.026455 5.153150 6.005808 3.752634 5.697607 3.261074 4.449356 7.842954 6.260764 1.968335 6.946073 7.080214 3.375146 4.624218 8.434422 8.627461 7.405114 5.805882 5.638256 7.112300 0.000000 6.335362 7.713468 5.828939 8.090730 0.994585 7.179584 2.407638 7.048466 5.152822 3.752291 6.005917 3.261120 5.697777 4.449716 6.295189 7.873331 6.946079 1.968435 3.375154 7.080310 4.625143 5.827713 7.153451 5.686753 8.457202 7.443470 8.662754 8.891788 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4169312 0.2811398 0.1919755</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= 203 203 204 204 204 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 9045 NPrTT= 46163 LenC2= 7959 LenP2D= 25530.</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= 210 RedAO= T EigKep= 6.70D-04 NBF= 210</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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= 203 203 203 203 203 MxSgAt= 29 MxSgA2= 29.</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">-1289.79105478083</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.58886235825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.202192422586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.19865085737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.609788499124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.23347260193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034821744564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.40827456148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.174801959548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.43637444079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028099879309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.44125604846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004881607672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.44172640467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000470356204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.44174655335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020148687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.44174849200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001938645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.44152686375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000221628249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.44152712841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000264659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.44152719687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.44152739772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000200856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.44152741839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.44152741959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.44152741974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.44152741979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.44152741977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1290.44152742</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">1.287380175584e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.076738088852e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.977937554813e+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=250283378.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153428 IEndB=      153428 NGot=   939524096 MDV=   693937579</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   693937579 LenY=   693893038</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=  22155 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">5.25391223e-02 -3.40137931e-02 -1.79106673e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">16 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.049854840 -0.003806500 -0.102911299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.050818482 -0.158342345 0.081324483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037212762 0.164786560 0.075415324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022692103 -0.018532342 0.002008262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021060115 0.020467166 0.001351864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.070641063 0.001368176 -0.006950877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.070259080 -0.007518246 -0.006853393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017060349 -0.000266631 -0.053350323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.049891912 -0.002220615 -0.006060734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006060526 0.017658123 -0.001645007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007668068 -0.017150706 -0.000964296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003291805 -0.003318756 0.000373117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003469593 0.003016116 0.000317395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009801300 -0.000437297 -0.001875935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010516921 0.008774573 0.005716135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011222999 -0.007716270 0.005996768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.047356781 -0.002215366 0.004573270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.046995276 0.006321425 0.004449086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002277695 -0.005264782 0.000162103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002730073 0.005057315 -0.000101742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003663534 0.000166842 0.000809242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001940170 -0.003305810 -0.000830820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000079436 -0.003287186 0.001944210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007079490 -0.001270228 -0.002009473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002236585 0.003083923 -0.000947740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007169463 0.000653543 -0.001971639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000158231 0.003375748 0.001856513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001057019 0.006110811 -0.000016438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000549033 -0.006187241 0.000191943</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.164786560</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.034776253</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">-1290.51788523285</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.51789403115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008798293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.51789124456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002786590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.51789451315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003268595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.51789462344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000110285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.51789463659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.51789463901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.51789463992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.51789463996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.51789463996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1290.51789464</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.285502573480e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.970239499426e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.926253235068e+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=250283378.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153428 IEndB=      153428 NGot=   939524096 MDV=   693937579</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   693937579 LenY=   693893038</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=  22155 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="210">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="210">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="210">-88.309254 -18.835607 -18.835516 -18.791255 -18.791196 -18.777803 -18.777773 -14.054130 -10.065673 -10.065616 -9.983168 -9.972547 -9.972518 -9.966846 -9.966711 -9.960501 -9.943846 -9.943827 -7.900564 -5.920568 -5.918169 -5.918077 -1.041934 -1.041804 -0.987663 -0.962063 -0.961986 -0.895575 -0.858595 -0.842168 -0.755744 -0.749449 -0.673968 -0.662628 -0.648249 -0.643347 -0.590170 -0.576625 -0.543179 -0.518456 -0.482455 -0.479048 -0.478297 -0.449972 -0.449869 -0.439226 -0.432929 -0.430851 -0.428756 -0.422744 -0.422704 -0.400238 -0.382643 -0.381626 -0.379836 -0.373710 -0.366153 -0.361246 -0.357544 -0.356417 -0.303781 -0.301132 -0.285093 -0.282273 -0.271311 -0.262378 -0.259721 -0.253486 -0.251415 -0.250625 -0.220343 -0.131141 -0.119028 -0.101593 -0.075385 -0.022281 -0.019244 -0.009880 0.005139 0.015846 0.021364 0.060942 0.073433 0.082290 0.086024 0.097795 0.116155 0.127582 0.128247 0.132521 0.136480 0.150757 0.158124 0.165342 0.169679 0.176389 0.190060 0.193040 0.198880 0.215671 0.231062 0.234277 0.234722 0.242521 0.250499 0.256593 0.264441 0.280009 0.290544 0.295834 0.304187 0.306842 0.327659 0.334528 0.341702 0.352286 0.353517 0.360234 0.377718 0.382377 0.400456 0.410123 0.428572 0.434585 0.439022 0.443170 0.452489 0.474127 0.486567 0.508062 0.513989 0.514489 0.549467 0.555879 0.561422 0.579265 0.595973 0.597723 0.607654 0.615813 0.627309 0.633303 0.636818 0.654477 0.668121 0.686251 0.696873 0.731213 0.737122 0.758101 0.769670 0.772445 0.779666 0.804112 0.809670 0.815735 0.817402 0.828902 0.844822 0.871772 0.902658 0.910261 0.922873 0.938187 0.965358 0.986361 1.003398 1.016385 1.031395 1.049470 1.080082 1.083703 1.090571 1.113985 1.116991 1.134286 1.138648 1.185966 1.276783 1.340104 1.364891 1.437275 1.442492 1.524299 1.555378 1.583627 1.692739 1.703382 5.060053 5.089916 5.136515 7.382940 22.209588 22.434593 22.470224 22.489794 22.547714 22.556676 22.571143 22.669703 22.671269 22.744616 31.436058 41.426352 41.429676 41.434895 41.446330 41.515238 41.519229 191.626884</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="210">121.098137 29.116072 29.116072 29.116994 29.116995 29.118663 29.118676 22.048757 15.956245 15.956624 15.952704 15.953582 15.953651 15.952878 15.953307 15.953070 15.956708 15.957953 18.406953 17.468287 17.476046 17.476691 2.509804 2.511881 2.561771 2.846595 2.848497 2.843340 1.930142 1.549528 1.679549 1.788028 1.464473 2.410052 1.754737 1.735642 1.604619 1.839279 2.060590 1.595312 1.504063 1.695113 1.624984 1.624986 1.807958 1.581369 1.624539 2.113905 2.280011 1.574248 1.176643 2.361844 1.683627 1.439985 1.146951 1.519625 1.410801 2.324248 1.218525 2.088446 2.158186 2.382419 1.585582 1.398154 2.166188 2.392254 2.459908 2.297986 2.351677 2.250339 1.747817 1.777827 1.779332 3.228555 2.374613 2.724111 2.904958 2.202039 2.790679 1.651053 1.569703 1.228993 1.866702 1.547368 1.230742 1.708519 2.024760 1.788796 1.565017 2.036969 1.551905 1.183345 1.355873 1.497888 1.412053 1.896375 1.699851 1.815649 1.500913 1.226418 1.521252 1.592118 2.137618 1.523970 1.335049 1.256677 1.654373 1.313953 1.427390 1.371890 1.625502 2.249914 1.511733 2.056694 2.552588 2.070655 1.756687 1.706208 2.903151 2.236486 1.910300 2.945681 1.702815 1.735913 1.764821 1.619073 2.194868 3.192797 1.802908 2.047864 2.297878 2.319540 2.849921 2.317092 2.834651 3.346296 2.371738 2.526809 2.398852 2.246159 2.198023 2.604304 2.660655 2.758752 2.545521 2.326639 2.461838 2.702656 2.598782 2.788041 2.652703 2.685171 2.611287 2.706608 2.659680 2.781405 2.894711 2.860593 2.763242 2.724527 2.841799 2.755462 2.772596 2.955827 3.014025 2.957766 2.989698 2.885705 2.938604 2.783316 2.714565 2.779576 3.101567 2.849552 2.925662 2.757394 3.089335 2.587791 2.760295 3.855458 2.906571 4.843246 3.347677 4.712102 4.772052 4.809354 5.170102 5.180704 13.880089 13.803517 13.885455 29.756884 57.410923 57.409482 57.400817 57.389914 57.405418 57.396689 57.400584 57.395816 57.399448 57.384885 80.072598 105.854800 105.854253 105.852752 105.852406 105.841506 105.841264 495.406705</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.285502573480D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3064.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-23T01:19:57.000+01:00</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">S O O O O O O N C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">1.161693 -0.550607 -0.550791 -0.446374 -0.446356 -0.203967 -0.203954 -0.321487 -0.147039 -0.298683 -0.298512 0.285695 0.285649 -0.508781 -0.613100 -0.613077 0.113333 0.113339 0.323464 0.323441 0.311013 0.277039 0.247511 0.223556 0.276993 0.223706 0.247438 0.394424 0.394435</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-18.77780 -18.77777 -14.05413 -10.06567 -10.06562 -9.98317 -9.97255 -9.97252 -9.96685 -9.96671 -9.96050 -9.94385 -9.94383 -7.90056 -5.92057 -5.91817 -5.91808 -1.04193 -1.04180 -0.98766 -0.96206 -0.96199 -0.89557 -0.85860 -0.84217 -0.75574 -0.74945 -0.67397 -0.66263 -0.64825 -0.64335 -0.59017 -0.57662 -0.54318 -0.51846 -0.48246 -0.47905 -0.47830 -0.44997 -0.44987 -0.43923 -0.43293 -0.43085 -0.42876 -0.42274 -0.42270 -0.40024 -0.38264 -0.38163 -0.37984 -0.37371 -0.36615 -0.36125 -0.35754 -0.35642 -0.30378 -0.30113 -0.28509 -0.28227 -0.27131 -0.26238 -0.25972 -0.25349 -0.25142 -0.25062 -0.22034</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="139">-0.13114 -0.11903 -0.10159 -0.07538 -0.02228 -0.01924 -0.00988 0.00514 0.01585 0.02136 0.06094 0.07343 0.08229 0.08602 0.09780 0.11616 0.12758 0.12825 0.13252 0.13648 0.15076 0.15812 0.16534 0.16968 0.17639 0.19006 0.19304 0.19888 0.21567 0.23106 0.23428 0.23472 0.24252 0.25050 0.25659 0.26444 0.28001 0.29054 0.29583 0.30419 0.30684 0.32766 0.33453 0.34170 0.35229 0.35352 0.36023 0.37772 0.38238 0.40046 0.41012 0.42857 0.43459 0.43902 0.44317 0.45249 0.47413 0.48657 0.50806 0.51399 0.51449 0.54947 0.55588 0.56142 0.57926 0.59597 0.59772 0.60765 0.61581 0.62731 0.63330 0.63682 0.65448 0.66812 0.68625 0.69687 0.73121 0.73712 0.75810 0.76967 0.77244 0.77967 0.80411 0.80967 0.81574 0.81740 0.82890 0.84482 0.87177 0.90266 0.91026 0.92287 0.93819 0.96536 0.98636 1.00340 1.01638 1.03139 1.04947 1.08008 1.08370 1.09057 1.11398 1.11699 1.13429 1.13865 1.18597 1.27678 1.34010 1.36489 1.43728 1.44249 1.52430 1.55538 1.58363 1.69274 1.70338 5.06005 5.08992 5.13652 7.38294 22.20959 22.43459 22.47022 22.48979 22.54771 22.55668 22.57114 22.66970 22.67127 22.74462 31.43606 41.42635 41.42968 41.43490 41.44633 41.51524 41.51923 191.62688</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="210">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="210">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="210">-88.30925 -18.83561 -18.83552 -18.79125 -18.79120 -18.77780 -18.77777 -14.05413 -10.06567 -10.06562 -9.98317 -9.97255 -9.97252 -9.96685 -9.96671 -9.96050 -9.94385 -9.94383 -7.90056 -5.92057 -5.91817 -5.91808 -1.04193 -1.04180 -0.98766 -0.96206 -0.96199 -0.89557 -0.85860 -0.84217 -0.75574 -0.74945 -0.67397 -0.66263 -0.64825 -0.64335 -0.59017 -0.57662 -0.54318 -0.51846 -0.48246 -0.47905 -0.47830 -0.44997 -0.44987 -0.43923 -0.43293 -0.43085 -0.42876 -0.42274 -0.42270 -0.40024 -0.38264 -0.38163 -0.37984 -0.37371 -0.36615 -0.36125 -0.35754 -0.35642 -0.30378 -0.30113 -0.28509 -0.28227 -0.27131 -0.26238 -0.25972 -0.25349 -0.25142 -0.25062 -0.22034 -0.13114 -0.11903 -0.10159 -0.07538 -0.02228 -0.01924 -0.00988 0.00514 0.01585 0.02136 0.06094 0.07343 0.08229 0.08602 0.09780 0.11616 0.12758 0.12825 0.13252 0.13648 0.15076 0.15812 0.16534 0.16968 0.17639 0.19006 0.19304 0.19888 0.21567 0.23106 0.23428 0.23472 0.24252 0.25050 0.25659 0.26444 0.28001 0.29054 0.29583 0.30419 0.30684 0.32766 0.33453 0.34170 0.35229 0.35352 0.36023 0.37772 0.38238 0.40046 0.41012 0.42857 0.43459 0.43902 0.44317 0.45249 0.47413 0.48657 0.50806 0.51399 0.51449 0.54947 0.55588 0.56142 0.57926 0.59597 0.59772 0.60765 0.61581 0.62731 0.63330 0.63682 0.65448 0.66812 0.68625 0.69687 0.73121 0.73712 0.75810 0.76967 0.77244 0.77967 0.80411 0.80967 0.81574 0.81740 0.82890 0.84482 0.87177 0.90266 0.91026 0.92287 0.93819 0.96536 0.98636 1.00340 1.01638 1.03139 1.04947 1.08008 1.08370 1.09057 1.11398 1.11699 1.13429 1.13865 1.18597 1.27678 1.34010 1.36489 1.43728 1.44249 1.52430 1.55538 1.58363 1.69274 1.70338 5.06005 5.08992 5.13652 7.38294 22.20959 22.43459 22.47022 22.48979 22.54771 22.55668 22.57114 22.66970 22.67127 22.74462 31.43606 41.42635 41.42968 41.43490 41.44633 41.51524 41.51923 191.62688</array>
                        <matrix cols="210"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="210">0.39617 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11467 0.00000 -0.00005 0.00012 0.00006 0.00002 0.02330 0.00004 0.00003 0.00001 0.00010 0.00016 -0.00001 0.00534 -0.00003 0.01919 0.00433 0.00002 -0.00145 0.00000 0.01149 0.00569 -0.00375 -0.00357 0.00042 -0.00065 -0.00550 0.00001 -0.00066 -0.00094 -0.00001 0.00041 0.00197 0.00000 0.00156 -0.00141 -0.00002 -0.00001 0.00091 0.00002 0.00000 -0.00163 -0.00005 0.00000 0.00041 -0.00001 -0.00144 0.00027 0.00000 -0.00001 0.00002 -0.00086 0.00237 0.00001 -0.00157 0.02009 0.00585 0.00268 0.00304 0.00000 -0.00001 -0.00114 -0.00001 0.00404 -0.00011 0.00187 0.00004 0.00209 0.00001 -0.00027 0.00151 0.00250 -0.00126 0.00002 0.00002 0.00140 0.00193 0.00000 0.00001 0.00004 0.00429 -0.00217 -0.00018 0.00017 0.00301 0.00000 0.00057 0.00001 -0.00086 -0.00001 -0.00083 0.00009 0.00015 -0.00239 -0.00076 -0.00067 0.00001 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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                     <module cmlx:templateRef="l601.grossorbpop">
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">S O O O O O O N C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">0.977431 -0.525391 -0.525751 -0.434731 -0.434558 -0.227582 -0.227594 -0.237210 -0.078499 -0.309009 -0.307618 0.273344 0.272773 -0.471448 -0.614113 -0.614371 0.116799 0.116867 0.328009 0.327212 0.317008 0.279115 0.254182 0.209743 0.279176 0.209891 0.254193 0.396059 0.396073</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.05061312e-01 -5.37739166e-02 -1.86266904e+00</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">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">4.7650</scalar>
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                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.45E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.134E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-18.0014781,16.563498,1.4379801,1.8317341,14.3634215,-0.7569345</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H11N1O6S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2050613 -0.0537739 -1.862669</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="-2.50995721"
                        y3="0.11240375"
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                        <array dataType="xsd:double" id="a1.0" size="3">-0.000137379 0.000007116 -0.000018884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000003554 0.000021172 0.000017191</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000000134 -0.000017301 0.000016372</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.3" size="3">-0.000007821 -0.000001922 -0.000004581</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.4" size="3">0.000002397 -0.000004723 -0.000000697</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000060877 0.000028441 -0.000012607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000054990 -0.000031978 -0.000002693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000034664 0.000005869 0.000047678</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000126191 -0.000003067 -0.000053907</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000040052 -0.000002434 0.000000692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000048516 0.000010546 -0.000002863</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000031080 0.000019564 0.000008284</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.12" size="3">0.000030421 -0.000024885 0.000000299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000021620 -0.000003725 -0.000031720</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000005190 -0.000031522 0.000029637</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.18" size="3">0.000016015 -0.000001588 -0.000002611</array>
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                        <array dataType="xsd:double" id="a1.25" size="3">0.000005521 0.000002490 0.000000323</array>
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                        <array dataType="xsd:double" id="a1.27" size="3">-0.000011733 0.000024212 -0.000004446</array>
                     </property>
                     <property dictRef="cc:force">
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                  <atom elementType="O"
                        id="a2"
                        x3="-2.91490572"
                        y3="-1.28936036"
                        z3="1.42893253"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.79356216"
                        y3="1.57655036"
                        z3="1.35860688"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.23132271"
                        y3="-3.68821142"
                        z3="0.13545353"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.54589539"
                        y3="3.55466464"
                        z3="0.03416707"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.3296753"
                        y3="-2.72965081"
                        z3="-0.15997006"/>
                  <atom elementType="O"
                        id="a7"
                        x3="3.55249847"
                        y3="2.41033215"
                        z3="-0.23654733"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.41925207"
                        y3="0.1101236"
                        z3="-0.94139307"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.62978528"
                        y3="0.02539531"
                        z3="0.39216593"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.07749669"
                        y3="1.23077467"
                        z3="0.28075521"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.02988568"
                        y3="-1.23961674"
                        z3="0.31790531"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.47765111"
                        y3="1.15783123"
                        z3="0.06256794"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.37096376"
                        y3="-1.29453749"
                        z3="0.0988212"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.11848213"
                        y3="-0.10014035"
                        z3="-0.02978013"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.12674669"
                        y3="1.33575405"
                        z3="-1.71828937"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.23459126"
                        y3="-1.17342591"
                        z3="-1.65526101"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.09662195"
                        y3="-2.59625563"
                        z3="0.00972315"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.31303927"
                        y3="2.38890962"
                        z3="-0.06253388"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.42455937"
                        y3="2.19682622"
                        z3="0.39034058"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.61274581"
                        y3="-2.15527539"
                        z3="0.45576635"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.20053893"
                        y3="-0.14965313"
                        z3="-0.1909887"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.18664473"
                        y3="2.20869352"
                        z3="-1.04742552"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.9227267"
                        y3="1.43725671"
                        z3="-2.47798045"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.14226814"
                        y3="1.32031578"
                        z3="-2.23819535"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.37019151"
                        y3="-2.00324213"
                        z3="-0.94210514"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.25264344"
                        y3="-1.26959953"
                        z3="-2.17130493"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.03645501"
                        y3="-1.24303554"
                        z3="-2.41235974"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.75370024"
                        y3="-4.53304233"
                        z3="0.08459355"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.13913382"
                        y3="4.34951612"
                        z3="-0.03985554"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.1750999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H11NO6S/c1-11(2)18(16,17)8-4-6(9(12)13)3-7(5-8)10(14)15/h3-5,12,14H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,14,10,11,12,13,9,18,17,8,5,7,4,6,2,3,1/E:(1,2)(4,5)(6,7)(9,10)(12,14)(13,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1,16.1,17.1/rA:29SO1O1OOO1O1NC3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:s1;s1;;;;;s1;s1;s9;s9;s10;s11;s12s13;s8;s8;s4s6s13;s5s7s12;s10;s11;s14;s15;s15;s15;s16;s16;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000257552</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Feb-2018</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">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H11NO6S)]</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="-2.50996"
                        y3="0.1124"
                        z3="0.71489"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.91491"
                        y3="-1.28936"
                        z3="1.42893"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.79356"
                        y3="1.57655"
                        z3="1.35861"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.23132"
                        y3="-3.68821"
                        z3="0.13545"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.5459"
                        y3="3.55466"
                        z3="0.03417"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.32967"
                        y3="-2.72965"
                        z3="-0.15997"/>
                  <atom elementType="O"
                        id="a7"
                        x3="3.5525"
                        y3="2.41033"
                        z3="-0.23655"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.41925"
                        y3="0.11012"
                        z3="-0.94139"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.62979"
                        y3="0.0254"
                        z3="0.39217"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.0775"
                        y3="1.23078"
                        z3="0.28076"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.02989"
                        y3="-1.23962"
                        z3="0.31791"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.47765"
                        y3="1.15783"
                        z3="0.06257"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.37096"
                        y3="-1.29454"
                        z3="0.09882"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.11848"
                        y3="-0.10014"
                        z3="-0.02978"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.12675"
                        y3="1.33575"
                        z3="-1.71829"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.23459"
                        y3="-1.17343"
                        z3="-1.65526"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.09662"
                        y3="-2.59626"
                        z3="0.00972"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.31304"
                        y3="2.38891"
                        z3="-0.06253"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.42456"
                        y3="2.19683"
                        z3="0.39034"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.61275"
                        y3="-2.15528"
                        z3="0.45577"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.20054"
                        y3="-0.14965"
                        z3="-0.19099"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.18664"
                        y3="2.20869"
                        z3="-1.04743"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.92273"
                        y3="1.43726"
                        z3="-2.47798"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.14227"
                        y3="1.32032"
                        z3="-2.2382"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.37019"
                        y3="-2.00324"
                        z3="-0.94211"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.25264"
                        y3="-1.2696"
                        z3="-2.17131"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.03646"
                        y3="-1.24304"
                        z3="-2.41236"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.7537"
                        y3="-4.53304"
                        z3="0.08459"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.13913"
                        y3="4.34952"
                        z3="-0.03986"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
               </bondArray>
               <formula concise="C10H11NO6S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.1750999999999</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/C10H11NO6S/c1-11(2)18(16,17)8-4-6(9(12)13)3-7(5-8)10(14)15/h3-5,12,14H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,14,10,11,12,13,9,18,17,8,5,7,4,6,2,3,1/E:(1,2)(4,5)(6,7)(9,10)(12,14)(13,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1,16.1,17.1/rA:29SO1O1OOO1O1NC3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:s1;s1;;;;;s1;s1;s9;s9;s10;s11;s12s13;s8;s8;s4s6s13;s5s7s12;s10;s11;s14;s15;s15;s15;s16;s16;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29592.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=000257552-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000257552</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">32 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="29">0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000219 0.000046 0.031270 0.012108</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.593967e-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">1467.9658373103</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">210</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">488</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">210</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">71</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">71</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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="-2.509957"
                                 y3="0.112404"
                                 z3="0.71489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.914906"
                                 y3="-1.28936"
                                 z3="1.428933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.793562"
                                 y3="1.57655"
                                 z3="1.358607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.231323"
                                 y3="-3.688211"
                                 z3="0.135454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.545895"
                                 y3="3.554665"
                                 z3="0.034167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.329675"
                                 y3="-2.729651"
                                 z3="-0.15997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.552498"
                                 y3="2.410332"
                                 z3="-0.236547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.419252"
                                 y3="0.110124"
                                 z3="-0.941393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.629785"
                                 y3="0.025395"
                                 z3="0.392166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.077497"
                                 y3="1.230775"
                                 z3="0.280755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.029886"
                                 y3="-1.239617"
                                 z3="0.317905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.477651"
                                 y3="1.157831"
                                 z3="0.062568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.370964"
                                 y3="-1.294537"
                                 z3="0.098821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.118482"
                                 y3="-0.10014"
                                 z3="-0.02978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.126747"
                                 y3="1.335754"
                                 z3="-1.718289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.234591"
                                 y3="-1.173426"
                                 z3="-1.655261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.096622"
                                 y3="-2.596256"
                                 z3="0.009723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.313039"
                                 y3="2.38891"
                                 z3="-0.062534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.424559"
                                 y3="2.196826"
                                 z3="0.390341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.612746"
                                 y3="-2.155275"
                                 z3="0.455766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.200539"
                                 y3="-0.149653"
                                 z3="-0.190989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.186645"
                                 y3="2.208694"
                                 z3="-1.047426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.922727"
                                 y3="1.437257"
                                 z3="-2.47798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.142268"
                                 y3="1.320316"
                                 z3="-2.238195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.370192"
                                 y3="-2.003242"
                                 z3="-0.942105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.252643"
                                 y3="-1.2696"
                                 z3="-2.171305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.036455"
                                 y3="-1.243036"
                                 z3="-2.41236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.7537"
                                 y3="-4.533042"
                                 z3="0.084594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.139134"
                                 y3="4.349516"
                                 z3="-0.039856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                        </bondArray>
                        <formula concise="C10H11NO6S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.1750999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11NO6S/c1-11(2)18(16,17)8-4-6(9(12)13)3-7(5-8)10(14)15/h3-5,12,14H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,14,10,11,12,13,9,18,17,8,5,7,4,6,2,3,1/E:(1,2)(4,5)(6,7)(9,10)(12,14)(13,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1,16.1,17.1/rA:29SO1O1OOO1O1NC3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:s1;s1;;;;;s1;s1;s9;s9;s10;s11;s12s13;s8;s8;s4s6s13;s5s7s12;s10;s11;s14;s15;s15;s15;s16;s16;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 1.624433 0.000000 1.624354 2.869340 0.000000 5.364475 4.961732 6.738955 0.000000 5.363066 6.731173 4.949542 7.250412 0.000000 6.553164 6.602563 7.638290 2.325767 6.535456 0.000000 6.552791 7.634714 6.596377 6.535936 2.325777 5.145380 0.000000 1.889470 2.798458 2.798552 6.100393 6.121214 7.363624 7.375165 0.000000 1.909651 2.832886 2.832317 4.161790 4.161429 4.855147 4.855378 3.093006 0.000000 2.852042 4.077238 3.086147 5.054587 2.759975 5.143527 3.706021 3.869982 1.401999 0.000000 2.852422 3.091957 4.080657 2.760353 5.054575 3.706105 5.144222 3.859460 1.402016 2.473004 0.000000 4.173663 5.210591 4.483113 4.852846 2.397974 4.311848 2.441970 5.107376 2.415022 1.418928 2.843523 0.000000 4.173796 4.487528 5.212819 2.398024 4.852787 2.441941 4.312495 5.099146 2.414802 2.843125 1.418941 2.454955 0.000000 4.692777 5.373740 5.372810 3.699812 3.699938 2.897976 2.898556 5.616204 2.783302 2.456295 2.456578 1.414809 1.414887 0.000000 2.792378 4.103792 3.104236 6.904300 5.461525 7.787250 6.925503 1.480302 3.522198 3.778145 4.513222 4.939999 5.518127 5.694320 0.000000 2.792144 3.102884 4.103690 5.429106 6.932680 6.909944 7.805168 1.480273 3.523371 4.527501 3.764027 5.530906 4.929768 5.696448 2.512287 0.000000 5.390238 5.370060 6.568538 1.398898 6.175575 1.251803 5.219784 6.217233 3.801659 4.335492 2.541158 3.805140 1.492980 2.496524 6.762419 5.763545 0.000000 5.389634 6.563959 5.362550 6.175816 1.398873 5.219455 1.251798 6.230924 3.801732 2.541018 4.335924 1.493010 3.805433 2.496857 5.782900 6.782567 4.990384 0.000000 2.966316 4.408400 2.633336 6.118870 2.419354 6.218303 4.031818 3.885361 2.181108 1.094223 3.459791 2.192111 3.936814 3.452479 3.534061 4.841422 5.429075 2.781445 0.000000 2.967983 2.645147 4.415608 2.419315 6.118896 4.031342 6.218788 3.867889 2.181664 3.460115 1.094149 3.937135 2.191663 3.452382 4.820166 3.506356 2.781024 5.429408 4.356659 0.000000 5.787837 6.428199 6.427307 4.062729 4.063313 2.583414 2.584468 6.667250 3.878414 3.446957 3.447121 2.177647 2.177635 1.095120 6.676348 6.678555 2.691614 2.692296 4.357206 4.356828 0.000000 2.821010 4.294482 2.518554 7.462649 5.037699 8.224187 6.790746 2.114083 3.657424 3.657187 4.870329 4.908366 5.861596 5.874580 1.102574 3.436640 7.219281 5.590082 3.113910 5.284768 6.862318 0.000000 3.734377 4.869714 4.001727 7.724292 6.379665 8.679495 7.864470 2.091858 4.590704 4.863645 5.489703 5.974659 6.490437 6.697274 1.104997 2.822422 7.660970 6.754613 4.587089 5.698169 7.647845 1.784213 0.000000 3.211691 4.566750 3.664263 6.488503 4.874268 7.117824 6.133929 2.185623 3.298973 3.358643 4.189160 4.292287 4.964061 5.004876 1.113436 2.784193 6.193614 5.071997 3.260061 4.655813 5.907406 1.816004 1.800335 0.000000 2.821630 2.517684 4.294262 5.017389 7.484073 6.784366 8.240211 2.113935 3.661349 4.882705 3.650807 5.873954 4.905543 5.880449 3.436658 1.102531 5.580654 7.236281 5.300258 3.095265 6.868368 4.217249 3.808049 3.772756 0.000000 3.210338 3.660696 4.566557 4.827922 6.524303 6.110605 7.140368 2.185703 3.298797 4.206427 3.337321 4.979729 4.276052 5.006046 2.785166 1.113451 5.043115 6.219089 4.681883 3.221053 5.908733 3.772796 3.195357 2.593130 1.816061 0.000000 3.734582 4.001943 4.869809 6.341902 7.756678 7.844945 8.699050 2.091823 4.591262 5.504290 4.848397 6.503445 5.962287 6.698220 2.821252 1.105002 6.731443 7.683019 5.721326 4.558521 7.648795 3.807842 2.683507 3.192029 1.784228 1.800222 0.000000 6.336893 5.841627 7.721905 0.994587 8.090533 2.407432 7.179781 7.026455 5.153149 6.005807 3.752634 5.697607 3.261074 4.449356 7.842953 6.260764 1.968335 6.946073 7.080213 3.375146 4.624218 8.434422 8.627461 7.405114 5.805882 5.638255 7.112300 0.000000 6.335362 7.713468 5.828939 8.090730 0.994585 7.179584 2.407638 7.048466 5.152822 3.752290 6.005918 3.261120 5.697776 4.449715 6.295189 7.873331 6.946079 1.968434 3.375154 7.080310 4.625143 5.827713 7.153451 5.686752 8.457202 7.443470 8.662754 8.891787 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H11NO6S</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="-2.276886"
                                 y3="-0.01519"
                                 z3="-0.768317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.609004"
                                 y3="1.410783"
                                 z3="-1.471936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.599569"
                                 y3="-1.458367"
                                 z3="-1.440361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.59106"
                                 y3="3.629456"
                                 z3="-0.038152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.624795"
                                 y3="-3.620876"
                                 z3="-0.034563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.642677"
                                 y3="2.586425"
                                 z3="0.296732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.666079"
                                 y3="-2.558897"
                                 z3="0.303964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.228303"
                                 y3="-0.000218"
                                 z3="0.864067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.403815"
                                 y3="-0.005455"
                                 z3="-0.396458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.253559"
                                 y3="-1.238725"
                                 z3="-0.284626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.242031"
                                 y3="1.234249"
                                 z3="-0.288454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.649315"
                                 y3="-1.223033"
                                 z3="-0.02972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.637768"
                                 y3="1.231894"
                                 z3="-0.032897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.335307"
                                 y3="0.007806"
                                 z3="0.097306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.00339"
                                 y3="-1.246706"
                                 z3="1.630211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.013215"
                                 y3="1.265393"
                                 z3="1.60107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.410259"
                                 y3="2.503202"
                                 z3="0.093684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.433314"
                                 y3="-2.487127"
                                 z3="0.098693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.28216"
                                 y3="-2.183029"
                                 z3="-0.421079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.301479"
                                 y3="2.173582"
                                 z3="-0.427776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.413895"
                                 y3="0.01318"
                                 z3="0.286794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.079219"
                                 y3="-2.107469"
                                 z3="0.945371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.822216"
                                 y3="-1.327627"
                                 z3="2.367769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.032935"
                                 y3="-1.276475"
                                 z3="2.175253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.09824"
                                 y3="2.109458"
                                 z3="0.896869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.042091"
                                 y3="1.316442"
                                 z3="2.143365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.831287"
                                 y3="1.355704"
                                 z3="2.338384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.143959"
                                 y3="4.452654"
                                 z3="0.038351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.184973"
                                 y3="-4.439038"
                                 z3="0.042977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                        </bondArray>
                        <formula concise="C10H11NO6S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.1750999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H11NO6S/c1-11(2)18(16,17)8-4-6(9(12)13)3-7(5-8)10(14)15/h3-5,12,14H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,14,10,11,12,13,9,18,17,8,5,7,4,6,2,3,1/E:(1,2)(4,5)(6,7)(9,10)(12,14)(13,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1,16.1,17.1/rA:29SO1O1OOO1O1NC3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:s1;s1;;;;;s1;s1;s9;s9;s10;s11;s12s13;s8;s8;s4s6s13;s5s7s12;s10;s11;s14;s15;s15;s15;s16;s16;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4169312 0.2811398 0.1919755</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= 9045 NPrTT= 46163 LenC2= 7959 LenP2D= 25530.</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= 210 RedAO= T EigKep= 6.70D-04 NBF= 210</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210</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= 203 203 203 203 203 MxSgAt= 29 MxSgA2= 29.</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">-1289.80177753740</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.05903255399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.742744983404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1289.95924572854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.900213174548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.09081574628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.131570017736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.48374572771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.392929981434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.49840130295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014655575242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.51445730921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016056006261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.51746761325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003010304042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.51764499780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000177384544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.51773083078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085832985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.51774441070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013579918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.51774597475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001564047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.51790698782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000161013074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.51790773161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000743784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.51790755713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000174477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.51790777773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000220597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.51790778959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.51790779078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.51790779152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.51790779156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.51790779157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1290.51790779161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</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">-1290.51790779</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.285502525580e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.970239514025e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.926253243343e+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=250283722.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      153772 IEndB=      153772 NGot=   939524096 MDV=   693937235</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   693937235 LenY=   693892694</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=  22155 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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 939523592 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=250138713.</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= 22155 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 1.10D-14 1.11D-09 XBig12= 4.69D+02 1.17D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 1.10D-14 1.11D-09 XBig12= 3.01D+02 6.28D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 1.10D-14 1.11D-09 XBig12= 1.21D+00 1.22D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 1.10D-14 1.11D-09 XBig12= 2.19D-03 3.93D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 4 Test12= 1.10D-14 1.11D-09 XBig12= 1.23D-06 9.99D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 1.10D-14 1.11D-09 XBig12= 1.16D-10 9.99D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.10D-14 1.11D-09 XBig12= 1.41D-14 2.06D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 444 with 90 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 168.06 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">206.604 -0.143 192.225 0.397 -0.014 105.362</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">411.965 -0.212 418.116 19.632 -0.343 207.815</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">PT1890.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-23T01:27:58.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-88.30926 -18.83561 -18.83551 -18.79125 -18.79119 -18.77781 -18.77778 -14.05413 -10.06568 -10.06561 -9.98317 -9.97255 -9.97252 -9.96684 -9.96671 -9.96050 -9.94385 -9.94382 -7.90057 -5.92057 -5.91817 -5.91808 -1.04194 -1.04180 -0.98766 -0.96206 -0.96198 -0.89558 -0.85860 -0.84216 -0.75574 -0.74945 -0.67397 -0.66263 -0.64825 -0.64335 -0.59017 -0.57663 -0.54318 -0.51845 -0.48245 -0.47905 -0.47830 -0.44997 -0.44987 -0.43923 -0.43293 -0.43085 -0.42876 -0.42274 -0.42270 -0.40024 -0.38264 -0.38163 -0.37983 -0.37371 -0.36615 -0.36125 -0.35754 -0.35642 -0.30378 -0.30113 -0.28510 -0.28227 -0.27131 -0.26238 -0.25972 -0.25349 -0.25142 -0.25063 -0.22034</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="139">-0.13114 -0.11903 -0.10159 -0.07539 -0.02228 -0.01924 -0.00988 0.00512 0.01585 0.02136 0.06094 0.07343 0.08229 0.08602 0.09780 0.11615 0.12758 0.12825 0.13252 0.13648 0.15076 0.15813 0.16534 0.16968 0.17639 0.19006 0.19304 0.19888 0.21566 0.23107 0.23428 0.23473 0.24253 0.25050 0.25659 0.26445 0.28002 0.29050 0.29584 0.30418 0.30683 0.32767 0.33454 0.34170 0.35231 0.35351 0.36024 0.37772 0.38237 0.40047 0.41013 0.42858 0.43458 0.43901 0.44318 0.45250 0.47413 0.48658 0.50806 0.51399 0.51449 0.54946 0.55588 0.56142 0.57926 0.59597 0.59772 0.60765 0.61581 0.62731 0.63330 0.63681 0.65447 0.66811 0.68625 0.69687 0.73121 0.73712 0.75810 0.76967 0.77244 0.77967 0.80411 0.80967 0.81574 0.81740 0.82890 0.84482 0.87177 0.90266 0.91025 0.92287 0.93819 0.96533 0.98636 1.00339 1.01636 1.03140 1.04947 1.08008 1.08369 1.09057 1.11398 1.11699 1.13429 1.13864 1.18597 1.27678 1.34011 1.36488 1.43726 1.44248 1.52429 1.55538 1.58363 1.69274 1.70338 5.06003 5.08992 5.13652 7.38293 22.20959 22.43459 22.47022 22.48980 22.54771 22.55668 22.57114 22.66971 22.67127 22.74462 31.43606 41.42635 41.42967 41.43489 41.44633 41.51524 41.51923 191.62688</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">S O O O O O O N C C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">0.977361 -0.525375 -0.525717 -0.434735 -0.434567 -0.227577 -0.227603 -0.237161 -0.078513 -0.308968 -0.307677 0.273346 0.272769 -0.471462 -0.614075 -0.614354 0.116787 0.116883 0.328006 0.327228 0.317009 0.279104 0.254172 0.209737 0.279174 0.209889 0.254183 0.396062 0.396072</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 O O O O O O N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">0.977361 -0.525375 -0.525717 -0.038673 -0.038495 -0.227577 -0.227603 -0.237161 -0.078513 0.019038 0.019551 0.273346 0.272769 -0.154453 0.128938 0.128893 0.116787 0.116883</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">1.58337864e-01 2.05473656e-02 1.86778869e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.06604120e+02 -1.43470484e-01 1.92225156e+02 3.96678647e-01 -1.39273700e-02 1.05361596e+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">-7.3521 -0.0020 -0.0007 -0.0002 6.9668 7.1650 23.7874 46.9918 49.6558</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="81">23.6621 46.9505 49.5403 55.2339 56.7196 91.3425 109.4130 122.4733 182.8967 185.2091 199.4266 210.7383 212.7482 217.6353 236.8177 242.7912 288.1043 295.5352 320.4312 373.8385 374.2170 417.4794 427.6264 443.7827 454.4768 484.0294 522.8067 542.2449 594.9363 599.6760 612.9696 617.1196 676.7530 730.4301 749.3426 752.3764 813.1798 846.8350 857.3836 949.2272 957.5516 966.2363 982.0550 993.1745 1015.9414 1019.8176 1064.3059 1080.0874 1087.0790 1107.6194 1118.2973 1174.7513 1175.5626 1208.1781 1254.2219 1303.4566 1330.4227 1391.1817 1406.0525 1417.8272 1426.5771 1441.1519 1455.3795 1462.2423 1470.5901 1475.9586 1562.7077 1613.4065 1644.2107 1654.9365 2918.4050 2921.5577 3042.0769 3043.6085 3098.2234 3099.8782 3164.9625 3170.1591 3171.9829 3534.6691 3534.8463</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">5.0534 5.4395 2.9454 13.0191 6.3851 9.5393 6.3863 8.0592 3.6463 3.9101 3.4404 2.9063 2.9566 1.6270 1.6570 4.6576 7.8355 4.4009 8.2350 5.6586 3.5747 6.5916 9.7436 3.4098 4.7639 8.9397 4.5737 4.9109 4.9282 1.4457 3.9360 1.2555 3.0147 3.1987 7.8254 8.6882 16.5098 8.7352 4.3017 1.5716 8.2592 1.5327 5.8625 1.4636 1.4302 4.2568 2.3961 1.2277 1.6854 1.3700 1.3590 5.2486 2.1120 1.6794 1.2233 2.2740 2.6968 8.1335 1.1333 1.1500 3.9488 4.2170 1.0478 1.0512 1.0447 1.0557 7.0835 7.0612 9.4139 9.3323 1.0468 1.0463 1.0871 1.0857 1.0984 1.0997 1.0925 1.0920 1.0938 1.0644 1.0644</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0017 0.0071 0.0043 0.0234 0.0121 0.0469 0.0450 0.0712 0.0719 0.0790 0.0806 0.0760 0.0788 0.0454 0.0548 0.1618 0.3832 0.2265 0.4982 0.4659 0.2949 0.6769 1.0498 0.3957 0.5797 1.2340 0.7365 0.8508 1.0277 0.3063 0.8713 0.2817 0.8135 1.0055 2.5889 2.8977 6.4323 3.6908 1.8631 0.8343 4.4618 0.8431 3.3312 0.8506 0.8698 2.6084 1.5991 0.8439 1.1735 0.9903 1.0014 4.2676 1.7196 1.4444 1.1337 2.2763 2.8124 9.2746 1.3200 1.3621 4.7348 5.1602 1.3076 1.3243 1.3311 1.3550 10.1918 10.8298 14.9946 15.0592 5.2528 5.2616 5.9275 5.9256 6.2122 6.2258 6.4477 6.4661 6.4840 7.8350 7.8361</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">2.0248 4.7768 0.3328 0.0007 2.1203 2.6646 0.0096 1.5711 2.1808 0.0243 0.3889 0.2788 1.6065 0.0712 4.0366 3.5599 2.0166 4.9051 0.3125 3.8527 9.9639 12.8437 95.3340 0.0176 53.3288 3.2404 18.2284 44.7035 80.9606 293.9703 25.4000 1.0686 17.1638 72.6942 0.0349 3.3116 80.8919 27.4998 46.0243 10.8961 43.2205 1.7308 2.4605 11.5196 1.0895 22.0274 513.5078 0.3338 33.4810 20.1208 156.6445 12.7887 1.1581 15.5755 4.9677 167.5413 19.0493 0.0697 27.2424 2.0941 2.4810 0.2620 25.3971 2.6435 15.1063 48.1912 38.0334 35.5542 7.1077 480.5127 21.3922 92.4826 1.2689 38.8805 1.4191 1.8676 9.2427 12.7378 7.3493 118.9997 2.2066</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">16 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="7047">0.00 0.05 0.00 0.00 0.12 0.14 0.00 0.12 -0.14 0.05 0.02 -0.14 -0.05 0.02 0.14 0.04 0.00 -0.09 -0.04 0.00 0.09 0.00 -0.12 0.00 0.00 0.03 0.00 -0.01 0.03 0.03 0.01 0.03 -0.03 -0.02 0.02 0.04 0.02 0.02 -0.04 0.00 0.01 0.00 -0.04 -0.21 -0.15 0.04 -0.21 0.15 0.03 0.01 -0.09 -0.03 0.01 0.09 -0.02 0.03 0.05 0.02 0.03 -0.05 0.00 0.01 0.00 -0.04 -0.13 -0.25 -0.06 -0.29 -0.18 -0.06 -0.30 -0.12 0.03 -0.12 0.26 0.06 -0.29 0.13 0.06 -0.29 0.18 0.06 0.01 -0.17 -0.06 0.01 0.17 -0.02 0.00 -0.04 -0.08 0.00 -0.01 -0.07 0.01 -0.02 -0.02 0.00 -0.13 -0.03 0.00 -0.13 -0.07 0.00 0.21 -0.08 -0.01 0.21 0.14 -0.01 0.06 -0.02 0.00 -0.10 -0.02 0.00 -0.08 -0.02 0.00 -0.08 -0.04 0.00 -0.02 -0.03 0.00 -0.02 -0.04 0.00 0.03 0.28 0.01 0.05 0.21 0.00 0.03 -0.04 0.00 0.04 -0.05 0.00 0.04 -0.02 0.00 -0.10 -0.02 0.00 -0.10 -0.06 0.00 0.10 0.20 -0.01 0.07 0.40 0.00 0.17 0.37 0.04 -0.10 0.10 0.00 0.04 0.29 0.02 -0.11 0.32 -0.02 0.14 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               <property>
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                        z3="1.358607"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.231323"
                        y3="-3.688211"
                        z3="0.135454"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.545895"
                        y3="3.554665"
                        z3="0.034167"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.329675"
                        y3="-2.729651"
                        z3="-0.15997"/>
                  <atom elementType="O"
                        id="a7"
                        x3="3.552498"
                        y3="2.410332"
                        z3="-0.236547"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-3.419252"
                        y3="0.110124"
                        z3="-0.941393"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.629785"
                        y3="0.025395"
                        z3="0.392166"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.077497"
                        y3="1.230775"
                        z3="0.280755"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.029886"
                        y3="-1.239617"
                        z3="0.317905"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.477651"
                        y3="1.157831"
                        z3="0.062568"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.370964"
                        y3="-1.294537"
                        z3="0.098821"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.118482"
                        y3="-0.10014"
                        z3="-0.02978"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.126747"
                        y3="1.335754"
                        z3="-1.718289"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.234591"
                        y3="-1.173426"
                        z3="-1.655261"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.096622"
                        y3="-2.596256"
                        z3="0.009723"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.313039"
                        y3="2.38891"
                        z3="-0.062534"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.424559"
                        y3="2.196826"
                        z3="0.390341"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.612746"
                        y3="-2.155275"
                        z3="0.455766"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.200539"
                        y3="-0.149653"
                        z3="-0.190989"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.186645"
                        y3="2.208694"
                        z3="-1.047426"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.922727"
                        y3="1.437257"
                        z3="-2.47798"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.142268"
                        y3="1.320316"
                        z3="-2.238195"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.370192"
                        y3="-2.003242"
                        z3="-0.942105"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.252643"
                        y3="-1.2696"
                        z3="-2.171305"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.036455"
                        y3="-1.243036"
                        z3="-2.41236"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.7537"
                        y3="-4.533042"
                        z3="0.084594"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.139134"
                        y3="4.349516"
                        z3="-0.039856"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.1750999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H11NO6S/c1-11(2)18(16,17)8-4-6(9(12)13)3-7(5-8)10(14)15/h3-5,12,14H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,14,10,11,12,13,9,18,17,8,5,7,4,6,2,3,1/E:(1,2)(4,5)(6,7)(9,10)(12,14)(13,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1,16.1,17.1/rA:29SO1O1OOO1O1NC3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:s1;s1;;;;;s1;s1;s9;s9;s10;s11;s12s13;s8;s8;s4s6s13;s5s7s12;s10;s11;s14;s15;s15;s15;s16;s16;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
