<?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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000102950</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.0053"
                        y3="-0.1865"
                        z3="-0.0014"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.2896"
                        y3="-1.8595"
                        z3="-0.0577"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.2954"
                        y3="-1.8574"
                        z3="0.0606"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.3687"
                        y3="-0.1109"
                        z3="-1.5005"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.3683"
                        y3="-0.1063"
                        z3="1.5009"/>
                  <atom elementType="N" id="a6" x3="3.6547" y3="1.3013" z3="1.0666"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.6492"
                        y3="1.3031"
                        z3="-1.0683"/>
                  <atom elementType="C" id="a8" x3="1.3080" y3="1.0044" z3="0.4163"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.3036"
                        y3="0.9987"
                        z3="-0.4175"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.6244"
                        y3="0.3061"
                        z3="0.7626"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.6225"
                        y3="0.3047"
                        z3="-0.7627"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.1389"
                        y3="-0.5499"
                        z3="-0.3796"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.1400"
                        y3="-0.5479"
                        z3="0.3807"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.9693"
                        y3="1.6093"
                        z3="1.2648"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.4458"
                        y3="1.6698"
                        z3="-0.4441"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.9660"
                        y3="1.6029"
                        z3="-1.2672"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.4421"
                        y3="1.6678"
                        z3="0.4401"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.4851"
                        y3="-0.3261"
                        z3="1.6481"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.4862"
                        y3="-0.3292"
                        z3="-1.6476"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.4969"
                        y3="0.8310"
                        z3="1.3968"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.3416"
                        y3="1.8936"
                        z3="1.8349"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.4932"
                        y3="0.8354"
                        z3="-1.3975"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.3341"
                        y3="1.8929"
                        z3="-1.8376"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.6074"
                        y3="-2.3895"
                        z3="-0.8196"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.6151"
                        y3="-2.3850"
                        z3="0.8232"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
               </bondArray>
               <formula concise="C 6 H 12 N 2 O 4 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.14019999999994</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/C6H12N2O4S/c7-3(5(9)10)1-13-2-4(8)6(11)12/h3-4,9,11H,1-2,7-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,12,13,6,7,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)/CRV:5.3,6.3,10.1,12.1/rA:25SOOO1O1NNCCCCC3C3HHHHHHHHHHHH/rB:;;;;;;s1;s1;s6s8;s7s9;s2s4s10;s3s5s11;s8;s8;s9;s9;s10;s11;s6;s6;s7;s7;s2;s3;/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-31778.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=000102950.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000102950</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">32 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">0 0 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">8 9 12 24 13 25 12 13 10 20 21 11 22 23 10 14 15 11 16 17 12 18 13 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.8214 1.8065 1.357 0.981 1.357 0.9809 1.2255 1.2256 1.4644 1.0196 1.0194 1.4643 1.0195 1.0193 1.5299 1.0957 1.0964 1.5298 1.0959 1.0965 1.5173 1.0969 1.5173 1.097</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">8 12 13 10 10 20 11 11 22 1 1 1 10 10 14 1 1 1 11 11 16 6 6 6 8 8 12 7 7 7 9 9 13 2 2 4 3 3 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">1 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="39">9 24 25 20 21 21 22 23 23 10 14 15 14 15 15 11 16 17 16 17 17 8 12 18 12 18 18 9 13 19 13 19 19 4 10 10 5 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="39">98.1668 111.9092 111.9002 109.5683 109.5874 106.1194 109.5745 109.5895 106.1202 111.9566 108.401 107.9072 110.0404 110.2743 108.1504 111.9593 108.5966 108.1176 109.9219 110.1457 107.9924 110.0109 107.5248 108.2677 112.2654 109.6659 109.0032 110.0147 107.5333 108.2248 112.2672 109.6966 108.9988 122.8093 113.8008 123.3684 122.8198 113.8011 123.358</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">9 9 9 8 8 8 24 24 25 25 20 20 20 21 21 21 22 22 22 23 23 23 1 1 1 14 14 14 15 15 15 1 1 1 16 16 16 17 17 17 6 6 8 8 18 18 7 7 9 9 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 1 1 1 1 1 2 2 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">8 8 8 9 9 9 12 12 13 13 10 10 10 10 10 10 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="52">10 14 15 11 16 17 4 10 5 11 8 12 18 8 12 18 9 13 19 9 13 19 6 12 18 6 12 18 6 12 18 7 13 19 7 13 19 7 13 19 2 4 2 4 2 4 3 5 3 5 3 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="52">-177.1166 61.3155 -55.5894 -177.1153 61.3309 -55.6054 0.5932 178.9593 0.5882 178.9653 173.711 -63.7503 53.8841 57.6553 -179.806 -62.1716 173.7274 -63.7239 53.8871 57.6661 -179.7852 -62.1742 178.9581 59.2625 -62.0678 -60.4217 179.8827 58.5524 58.8031 -60.8925 177.7772 178.961 59.2509 -62.0964 -60.2506 -179.9608 58.6919 58.6257 -61.0845 177.5682 117.805 -63.8393 -121.0603 57.2955 0.6492 179.0049 117.7965 -63.8364 -121.0572 57.3099 0.6892 179.0563</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">125</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">150</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">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 5671 NPrTT= 28274 LenC2= 5058 LenP2D= 16468.</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= 162 RedAO= T EigKep= 3.57D-03 NBF= 162</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162</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 21 out of a maximum of 125</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="69">0.00044 0.00357 0.00447 0.00526 0.00756 0.00800 0.00846 0.01685 0.01923 0.02256 0.02260 0.02940 0.03980 0.04613 0.04831 0.05074 0.05186 0.05213 0.05492 0.05553 0.05933 0.06394 0.06642 0.07102 0.11461 0.11590 0.13832 0.14396 0.14629 0.15759 0.15999 0.16012 0.16026 0.16067 0.16992 0.17369 0.18669 0.19302 0.19997 0.22534 0.23577 0.24745 0.24939 0.25083 0.25725 0.27294 0.30102 0.30369 0.31196 0.32516 0.34010 0.34039 0.34133 0.34151 0.34357 0.34903 0.36436 0.38705 0.43376 0.44411 0.44441 0.44503 0.46762 0.50360 0.51205 0.52045 0.53563 0.92427 0.93029</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.79087467D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00160234 0.00000144 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000078 0.00000022 0.00000022</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="115">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="115">3.58159 3.58091 2.65602 1.88114 2.65610 1.88120 2.35558 2.35557 2.79720 1.93571 1.93475 2.79789 1.93562 1.93469 2.91086 2.08592 2.07740 2.91004 2.08609 2.07739 2.89353 2.11206 2.89380 2.11140 1.79330 1.90927 1.90913 1.98812 1.98397 1.97820 1.98811 1.98457 1.97870 1.96274 1.83911 1.88988 1.90982 1.96553 1.89130 1.96244 1.83976 1.89026 1.91028 1.96433 1.89144 1.91256 1.87120 1.98470 1.95000 1.89390 1.85172 1.91238 1.86773 1.98483 1.94958 1.89529 1.85426 2.12452 1.91760 2.24105 2.12472 1.91657 2.24185 -1.83576 2.36815 0.34738 -1.83687 2.36623 0.34480 0.02313 -3.11332 0.02312 -3.10847 -3.02420 -0.90478 1.13624 0.95718 3.07660 -1.16557 -3.04312 -0.92640 1.11557 0.93694 3.05366 -1.18756 -2.87674 1.33518 -0.70032 -0.83926 -2.91052 1.33717 1.26533 -0.80594 -2.84144 -2.88851 1.32810 -0.71112 -0.85011 -2.91668 1.32728 1.25419 -0.81238 -2.85160 1.02477 -2.11124 3.12048 -0.01554 -1.10180 2.04537 1.04914 -2.08159 -3.14102 0.01144 -1.07712 2.07534</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="115">-0.00011 0.00000 0.00004 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00008 -0.00003 -0.00001 -0.00009 0.00000 0.00000 0.00001 0.00002 0.00001 0.00004 0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00003 0.00009 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00008 -0.00001 -0.00001 -0.00005 -0.00002 0.00001 0.00007 -0.00002 -0.00003 -0.00005 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00004 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00004 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00004 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="115">-0.00040 -0.00011 0.00005 -0.00003 0.00001 -0.00003 -0.00005 -0.00004 -0.00018 -0.00010 -0.00010 -0.00026 -0.00010 -0.00009 -0.00001 0.00008 0.00005 0.00006 0.00001 0.00007 0.00002 -0.00003 0.00016 -0.00007 -0.00002 -0.00009 -0.00008 0.00040 0.00039 0.00024 0.00032 0.00032 0.00020 0.00038 -0.00012 0.00008 -0.00027 -0.00011 0.00004 -0.00006 -0.00002 0.00003 -0.00010 0.00006 0.00009 -0.00009 -0.00003 -0.00010 0.00010 0.00004 0.00009 0.00018 0.00003 -0.00010 -0.00011 -0.00006 0.00005 0.00002 0.00009 -0.00011 0.00001 0.00008 -0.00009 0.00047 0.00066 0.00064 0.00026 0.00043 0.00032 0.00007 0.00033 0.00008 0.00017 -0.00006 -0.00002 0.00002 -0.00121 -0.00116 -0.00112 0.00044 0.00043 0.00045 -0.00050 -0.00051 -0.00048 0.00022 0.00026 0.00006 0.00013 0.00017 -0.00003 -0.00008 -0.00004 -0.00024 0.00035 0.00027 0.00030 0.00023 0.00015 0.00018 0.00031 0.00023 0.00026 -0.00030 -0.00002 -0.00038 -0.00009 -0.00022 0.00007 0.00004 0.00013 0.00022 0.00031 0.00012 0.00021</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="115">-0.00043 -0.00005 0.00003 0.00004 -0.00001 0.00005 0.00006 0.00004 -0.00015 -0.00004 0.00000 -0.00013 0.00002 0.00002 0.00003 0.00003 0.00002 0.00009 0.00003 -0.00007 -0.00006 0.00012 -0.00007 0.00014 0.00025 -0.00002 0.00007 -0.00012 -0.00002 0.00023 -0.00002 0.00004 0.00004 0.00043 -0.00003 0.00037 -0.00050 -0.00004 -0.00026 0.00028 0.00000 0.00004 -0.00030 0.00011 -0.00016 -0.00017 0.00013 0.00008 0.00024 -0.00027 0.00002 -0.00009 0.00004 0.00012 0.00016 -0.00016 -0.00006 -0.00006 0.00003 0.00003 -0.00001 0.00002 -0.00001 0.00113 0.00151 0.00165 -0.00100 -0.00080 -0.00063 -0.00003 -0.00043 -0.00003 -0.00038 -0.00020 0.00006 0.00022 -0.00041 -0.00014 0.00001 0.00079 0.00095 0.00098 0.00072 0.00088 0.00090 0.00071 0.00051 0.00051 0.00062 0.00043 0.00042 -0.00007 -0.00027 -0.00027 -0.00020 -0.00029 -0.00021 -0.00021 -0.00031 -0.00022 -0.00055 -0.00064 -0.00056 -0.00051 -0.00095 -0.00050 -0.00094 -0.00068 -0.00112 -0.00123 -0.00161 -0.00122 -0.00160 -0.00137 -0.00174</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="115">-0.00083 -0.00016 0.00008 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00034 -0.00014 -0.00010 -0.00039 -0.00008 -0.00007 0.00001 0.00011 0.00007 0.00015 0.00005 0.00000 -0.00003 0.00009 0.00008 0.00007 0.00023 -0.00011 -0.00001 0.00029 0.00038 0.00047 0.00030 0.00036 0.00024 0.00081 -0.00014 0.00045 -0.00077 -0.00016 -0.00022 0.00022 -0.00001 0.00007 -0.00040 0.00017 -0.00007 -0.00027 0.00010 -0.00003 0.00034 -0.00023 0.00012 0.00009 0.00007 0.00002 0.00005 -0.00022 -0.00001 -0.00003 0.00012 -0.00009 0.00000 0.00010 -0.00010 0.00159 0.00217 0.00229 -0.00074 -0.00037 -0.00031 0.00004 -0.00010 0.00005 -0.00021 -0.00027 0.00005 0.00024 -0.00162 -0.00130 -0.00111 0.00123 0.00139 0.00143 0.00022 0.00037 0.00042 0.00093 0.00078 0.00058 0.00076 0.00060 0.00040 -0.00015 -0.00031 -0.00051 0.00015 -0.00002 0.00009 0.00001 -0.00016 -0.00004 -0.00024 -0.00041 -0.00030 -0.00081 -0.00096 -0.00087 -0.00103 -0.00089 -0.00105 -0.00119 -0.00148 -0.00100 -0.00129 -0.00125 -0.00154</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="115">3.58076 3.58075 2.65610 1.88115 2.65611 1.88122 2.35558 2.35557 2.79686 1.93557 1.93465 2.79749 1.93554 1.93462 2.91088 2.08603 2.07747 2.91019 2.08614 2.07739 2.89349 2.11215 2.89388 2.11146 1.79353 1.90916 1.90912 1.98840 1.98435 1.97867 1.98841 1.98493 1.97894 1.96355 1.83897 1.89032 1.90905 1.96537 1.89108 1.96266 1.83975 1.89033 1.90989 1.96449 1.89137 1.91229 1.87129 1.98467 1.95034 1.89367 1.85183 1.91247 1.86780 1.98485 1.94963 1.89507 1.85425 2.12449 1.91771 2.24097 2.12472 1.91667 2.24175 -1.83416 2.37032 0.34967 -1.83761 2.36586 0.34448 0.02317 -3.11342 0.02317 -3.10868 -3.02447 -0.90473 1.13648 0.95556 3.07530 -1.16667 -3.04189 -0.92502 1.11700 0.93716 3.05403 -1.18714 -2.87581 1.33596 -0.69974 -0.83850 -2.90992 1.33756 1.26517 -0.80625 -2.84195 -2.88836 1.32808 -0.71102 -0.85009 -2.91684 1.32724 1.25395 -0.81280 -2.85190 1.02397 -2.11220 3.11960 -0.01656 -1.10269 2.04432 1.04795 -2.08306 3.14116 0.01015 -1.07837 2.07380</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">0.000112 0.000026 0.006203 0.001602</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.156075e-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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">8 9 12 24 13 25 12 13 10 20 21 11 22 23 10 14 15 11 16 17 12 18 13 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.8953 1.8949 1.4055 0.9955 1.4055 0.9955 1.2465 1.2465 1.4802 1.0243 1.0238 1.4806 1.0243 1.0238 1.5404 1.1038 1.0993 1.5399 1.1039 1.0993 1.5312 1.1177 1.5313 1.1173</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">8 12 13 10 10 20 11 11 22 1 1 1 10 10 14 1 1 1 11 11 16 6 6 6 8 8 12 7 7 7 9 9 13 2 2 4 3 3 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">1 2 3 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="39">9 24 25 20 21 21 22 23 23 10 14 15 14 15 15 11 16 17 16 17 17 8 12 18 12 18 18 9 13 19 13 19 19 4 10 10 5 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="39">102.7485 109.393 109.385 113.9106 113.6732 113.3424 113.9106 113.7074 113.3709 112.4567 105.3735 108.2819 109.4244 112.6166 108.3636 112.4395 105.4104 108.3038 109.4513 112.5476 108.3718 109.5814 107.2117 113.7149 111.7268 108.5127 106.0955 109.5715 107.0129 113.7223 111.7025 108.5921 106.2414 121.7261 109.8702 128.4029 121.7373 109.8112 128.4485</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">9 9 9 8 8 8 24 24 25 25 20 20 20 21 21 21 22 22 22 23 23 23 1 1 1 14 14 14 15 15 15 1 1 1 16 16 16 17 17 17 6 6 8 8 18 18 7 7 9 9 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 1 1 1 1 1 2 2 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">8 8 8 9 9 9 12 12 13 13 10 10 10 10 10 10 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="51">10 14 15 11 16 17 4 10 5 11 8 12 18 8 12 18 9 13 19 9 13 19 6 12 18 6 12 18 6 12 18 7 13 19 7 13 19 7 13 19 2 4 2 4 2 4 3 5 3 5 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="51">-105.1812 135.6852 19.9036 -105.2451 135.5749 19.7553 1.3255 -178.3801 1.3244 -178.1022 -173.2741 -51.8401 65.1016 54.8423 176.2763 -66.782 -174.3579 -53.079 63.9175 53.6827 174.9616 -68.0419 -164.8252 76.5003 -40.1253 -48.0859 -166.7605 76.6139 72.4978 -46.1767 -162.8023 -165.4995 76.0946 -40.7441 -48.7077 -167.1136 76.0478 71.8599 -46.5461 -163.3847 58.7153 -120.9651 178.7902 -0.8902 -63.1284 117.1912 60.1111 -119.2663 180.0328 0.6555 -61.7146</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.0053"
                                 y3="-0.1865"
                                 z3="-0.0014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.2896"
                                 y3="-1.8595"
                                 z3="-0.0577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.2954"
                                 y3="-1.8574"
                                 z3="0.0606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.3687"
                                 y3="-0.1109"
                                 z3="-1.5005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.3683"
                                 y3="-0.1063"
                                 z3="1.5009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="3.6547" y3="1.3013" z3="1.0666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.6492"
                                 y3="1.3031"
                                 z3="-1.0683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="1.3080" y3="1.0044" z3="0.4163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.3036"
                                 y3="0.9987"
                                 z3="-0.4175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.6244"
                                 y3="0.3061"
                                 z3="0.7626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.6225"
                                 y3="0.3047"
                                 z3="-0.7627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.1389"
                                 y3="-0.5499"
                                 z3="-0.3796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.1400"
                                 y3="-0.5479"
                                 z3="0.3807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.9693"
                                 y3="1.6093"
                                 z3="1.2648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.4458"
                                 y3="1.6698"
                                 z3="-0.4441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.9660"
                                 y3="1.6029"
                                 z3="-1.2672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.4421"
                                 y3="1.6678"
                                 z3="0.4401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.4851"
                                 y3="-0.3261"
                                 z3="1.6481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.4862"
                                 y3="-0.3292"
                                 z3="-1.6476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.4969"
                                 y3="0.8310"
                                 z3="1.3968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.3416"
                                 y3="1.8936"
                                 z3="1.8349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.4932"
                                 y3="0.8354"
                                 z3="-1.3975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.3341"
                                 y3="1.8929"
                                 z3="-1.8376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.6074"
                                 y3="-2.3895"
                                 z3="-0.8196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.6151"
                                 y3="-2.3850"
                                 z3="0.8232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 12 N 2 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.14019999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H12N2O4S/c7-3(5(9)10)1-13-2-4(8)6(11)12/h3-4,9,11H,1-2,7-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,12,13,6,7,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)/CRV:5.3,6.3,10.1,12.1/rA:25SOOO1O1NNCCCCC3C3HHHHHHHHHHHH/rB:;;;;;;s1;s1;s6s8;s7s9;s2s4s10;s3s5s11;s8;s8;s9;s9;s10;s11;s6;s6;s7;s7;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 3.695736 0.000000 3.690597 6.586063 0.000000 3.692816 2.268376 7.063818 0.000000 3.684170 7.059078 2.268508 7.375337 0.000000 4.092649 3.374612 7.700215 2.943825 7.175826 0.000000 4.078626 7.692223 3.374663 7.171967 2.943824 7.609517 0.000000 1.821393 3.514732 5.432100 3.027293 4.927250 2.453169 5.183347 0.000000 1.806494 5.421831 3.514705 4.922854 3.027254 5.184482 2.453169 2.741479 0.000000 2.782386 2.409400 6.341732 2.418573 6.052075 1.464362 6.610920 1.529855 4.159509 0.000000 2.769583 6.335117 2.409418 6.050748 2.418475 6.613833 1.464345 4.162746 1.529803 5.464110 0.000000 3.187646 1.356975 6.580543 1.225539 6.787983 2.405096 7.070093 2.530119 4.704828 1.517256 5.837023 0.000000 3.178515 6.576644 1.356983 6.789187 1.225553 7.075164 2.405221 4.711221 2.530111 5.839818 1.517266 6.324764 0.000000 2.403748 4.377827 5.626346 4.045132 4.670525 2.710262 5.183402 1.095707 2.892929 2.165616 4.325941 3.474674 4.724563 0.000000 2.397399 4.000608 5.930838 2.825671 5.487542 2.701342 5.146175 1.096373 2.830244 2.169078 4.303030 2.792457 5.160237 1.775120 0.000000 2.393146 5.617939 4.377537 4.667029 4.044105 5.185408 2.707213 2.891963 1.095911 4.323511 2.164217 4.719384 3.473873 3.186919 2.549264 0.000000 2.386995 5.922722 4.000722 5.483931 2.825416 5.148222 2.698067 2.829084 1.096519 4.300541 2.167513 5.155159 2.792082 2.549196 3.020228 1.773628 0.000000 2.990390 2.430697 6.187020 3.277307 5.859375 2.086753 6.903822 2.161741 4.513983 1.096901 5.683084 2.142220 5.770377 2.488040 3.072631 4.912240 4.567034 0.000000 2.980806 6.182998 2.430668 5.860815 3.277322 6.909129 2.086279 4.520412 2.162176 5.686027 1.097021 5.770466 2.142262 4.917351 4.572203 2.487714 3.071912 5.964518 0.000000 4.822870 3.288151 8.350621 3.248747 7.921536 1.019566 8.523998 3.340738 6.079935 2.045479 7.458303 2.628050 7.826625 3.614849 3.660835 6.126663 6.073486 2.334389 7.705720 0.000000 4.347477 4.203617 7.827382 3.891484 7.009559 1.019380 7.592664 2.634128 5.239469 2.045571 6.696463 3.303905 7.077200 2.456348 2.972875 5.316291 4.988009 2.386536 7.143661 1.629653 0.000000 4.809846 8.344431 3.288153 7.919316 3.248526 8.525088 1.019535 6.080490 3.340751 7.456971 2.045515 7.823307 2.628053 6.125820 6.072637 3.612087 3.657714 7.702041 2.333858 9.414352 8.541211 0.000000 4.333179 7.818053 4.203500 7.004026 3.891472 7.591291 1.019301 5.236276 2.634238 6.691987 2.045523 7.070556 3.303942 5.312680 4.983880 2.453030 2.969554 7.137027 2.385951 8.538942 7.619201 1.629573 0.000000 4.309787 0.981014 6.979006 2.390109 7.697929 4.145117 8.145882 4.281734 5.979925 3.276569 6.787754 1.948646 7.096451 5.224433 4.614264 6.087330 6.598938 3.406864 6.485552 4.009396 5.045985 8.738059 8.219471 0.000000 4.306277 6.980474 0.980882 7.703543 2.390117 8.154633 4.144999 5.990869 4.281564 6.795370 3.276403 7.101467 1.948451 6.096406 6.607584 5.224064 4.614529 6.490914 3.406697 8.745068 8.229558 4.009182 5.045716 7.406978 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3632084 0.2837930 0.2720274</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="50">-13.99114 -13.99097 -10.03610 -10.03608 -9.95647 -9.95640 -9.92984 -9.92889 -7.68052 -5.70399 -5.69878 -5.68858 -1.03959 -1.03959 -0.95004 -0.95003 -0.84229 -0.84086 -0.75914 -0.70314 -0.66129 -0.62965 -0.58732 -0.54588 -0.53230 -0.47604 -0.47568 -0.45208 -0.44626 -0.44399 -0.42917 -0.41250 -0.40986 -0.39473 -0.39066 -0.38153 -0.37053 -0.35877 -0.35475 -0.33404 -0.32947 -0.32825 -0.28258 -0.28176 -0.27917 -0.23306 -0.23302 -0.19873 -0.19657 -0.18705</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="107">-0.05240 -0.04976 0.00729 0.03464 0.03738 0.04234 0.07458 0.07854 0.09068 0.11573 0.12024 0.13368 0.13665 0.14689 0.15542 0.16293 0.16924 0.17415 0.18155 0.18403 0.19628 0.20617 0.21746 0.22394 0.26676 0.26900 0.27764 0.30400 0.31327 0.31708 0.32325 0.33043 0.35730 0.36887 0.38527 0.40345 0.41579 0.42004 0.45049 0.45496 0.47661 0.48364 0.48653 0.48979 0.50242 0.51320 0.52269 0.55023 0.58208 0.59645 0.59840 0.62704 0.63570 0.65767 0.67648 0.68758 0.72836 0.74285 0.74656 0.77750 0.78635 0.80098 0.81006 0.82355 0.85583 0.86567 0.87083 0.89164 0.93804 0.94669 0.96080 0.96360 0.97007 0.98799 1.00473 1.02485 1.03286 1.06364 1.10155 1.10900 1.16534 1.17104 1.24340 1.29121 1.43823 1.45307 1.61344 1.63306 1.71012 1.71759 5.17149 5.17508 5.34435 7.41091 22.38454 22.41937 22.54854 22.57306 22.62494 22.64076 31.46265 31.47339 41.44511 41.45329 41.54176 41.54404 191.65997</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="162">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="162">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="162">-88.07673 -18.81785 -18.81785 -18.76281 -18.76281 -13.99114 -13.99097 -10.03610 -10.03608 -9.95647 -9.95640 -9.92984 -9.92889 -7.68052 -5.70399 -5.69878 -5.68858 -1.03959 -1.03959 -0.95004 -0.95003 -0.84229 -0.84086 -0.75914 -0.70314 -0.66129 -0.62965 -0.58732 -0.54588 -0.53230 -0.47604 -0.47568 -0.45208 -0.44626 -0.44399 -0.42917 -0.41250 -0.40986 -0.39473 -0.39066 -0.38153 -0.37053 -0.35877 -0.35475 -0.33404 -0.32947 -0.32825 -0.28258 -0.28176 -0.27917 -0.23306 -0.23302 -0.19873 -0.19657 -0.18705 -0.05240 -0.04976 0.00729 0.03464 0.03738 0.04234 0.07458 0.07854 0.09068 0.11573 0.12024 0.13368 0.13665 0.14689 0.15542 0.16293 0.16924 0.17415 0.18155 0.18403 0.19628 0.20617 0.21746 0.22394 0.26676 0.26900 0.27764 0.30400 0.31327 0.31708 0.32325 0.33043 0.35730 0.36887 0.38527 0.40345 0.41579 0.42004 0.45049 0.45496 0.47661 0.48364 0.48653 0.48979 0.50242 0.51320 0.52269 0.55023 0.58208 0.59645 0.59840 0.62704 0.63570 0.65767 0.67648 0.68758 0.72836 0.74285 0.74656 0.77750 0.78635 0.80098 0.81006 0.82355 0.85583 0.86567 0.87083 0.89164 0.93804 0.94669 0.96080 0.96360 0.97007 0.98799 1.00473 1.02485 1.03286 1.06364 1.10155 1.10900 1.16534 1.17104 1.24340 1.29121 1.43823 1.45307 1.61344 1.63306 1.71012 1.71759 5.17149 5.17508 5.34435 7.41091 22.38454 22.41937 22.54854 22.57306 22.62494 22.64076 31.46265 31.47339 41.44511 41.45329 41.54176 41.54404 191.65997</array>
                     <matrix cols="162"
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                        <scalar dataType="xsd:string" dictRef="x:label">25  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="162">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="162">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  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  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="162">0.74100 1.22742 0.97673 1.00912 1.06722 0.86610 1.79083 1.79588 1.81080 0.21180 0.21146 0.20897 0.60666 0.66682 0.85882 0.35129 0.50079 0.86740 1.13229 0.85943 0.95314 0.86375 1.24097 1.03644 1.19869 0.48388 0.22325 0.40202 1.13229 0.85943 0.95315 0.86370 1.24057 1.03704 1.19852 0.48334 0.22391 0.40177 1.13250 0.85917 0.97815 0.83362 1.03396 1.27141 1.08656 0.35905 0.42434 0.21551 1.13250 0.85917 0.97817 0.83361 1.03443 1.27067 1.08679 0.35921 0.42385 0.21570 1.15942 0.83095 0.84612 0.81589 0.93231 1.00413 1.12113 0.15651 0.25377 0.42504 1.15942 0.83095 0.84613 0.81583 0.93236 1.00451 1.12077 0.15615 0.25449 0.42460 1.17425 0.81416 0.71898 0.76964 0.84579 0.87973 0.96051 0.09082 0.15352 0.29099 1.17423 0.81416 0.71894 0.76915 0.84919 0.88331 0.96127 0.08923 0.15232 0.29459 1.17428 0.81412 0.73132 0.58822 0.84371 0.87155 0.91128 0.03034 0.07423 0.14876 1.17428 0.81412 0.73121 0.58827 0.84386 0.87141 0.91101 0.03110 0.07455 0.14773 1.17459 0.81390 0.81049 0.21103 0.74776 0.81478 0.89942 0.16984 0.07898 0.10354 1.17458 0.81390 0.81043 0.21135 0.74801 0.81447 0.89953 0.16980 0.07923 0.10352 0.51418 0.22373 0.50802 0.19260 0.51418 0.22327 0.50800 0.19200 0.51850 0.23338 0.51846 0.23312 0.50935 0.21907 0.50935 0.22333 0.50940 0.21915 0.50939 0.22330 0.47689 0.13978 0.47697 0.13973</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0037 -1.4022 0.0050</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4023</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-79.6672 -78.4274 -82.5974</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0354 20.9252 -0.0047</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.5634 1.8033 -2.3667 0.0354 20.9252 -0.0047</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.2177 -34.2642 0.0342 0.2019 -73.2796 0.2841 -0.0022 6.8072 0.0262 49.2000</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3672.1947 -554.8899 -437.6651 0.1601 246.3580 -0.1228 0.1711 59.4578 -0.0958 -695.8727 -689.7434 -134.6267 -0.2780 -64.3552 0.1960</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="0.002856"
                                 y3="-1.394804"
                                 z3="0.036697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.041621"
                                 y3="0.770213"
                                 z3="-0.899085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.041028"
                                 y3="0.760116"
                                 z3="0.893054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.811137"
                                 y3="1.275749"
                                 z3="-1.274883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.818461"
                                 y3="1.331307"
                                 z3="1.219466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.257121"
                                 y3="0.542361"
                                 z3="1.770247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.255912"
                                 y3="0.460514"
                                 z3="-1.778842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.99347"
                                 y3="-0.184626"
                                 z3="1.107351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.992227"
                                 y3="-0.239638"
                                 z3="-1.088548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.476798"
                                 y3="-0.115112"
                                 z3="0.697934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.475686"
                                 y3="-0.158617"
                                 z3="-0.683382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.674853"
                                 y3="0.709285"
                                 z3="-0.577089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.676609"
                                 y3="0.714304"
                                 z3="0.558641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.914809"
                                 y3="-0.573298"
                                 z3="2.137483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.497737"
                                 y3="0.795787"
                                 z3="1.068301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.910655"
                                 y3="-0.673681"
                                 z3="-2.100265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.502161"
                                 y3="0.74438"
                                 z3="-1.093139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.827034"
                                 y3="-1.148583"
                                 z3="0.456233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.825511"
                                 y3="-1.182712"
                                 z3="-0.405502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.234566"
                                 y3="0.721894"
                                 z3="1.521986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.145883"
                                 y3="0.102771"
                                 z3="2.688184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.238269"
                                 y3="0.630802"
                                 z3="-1.544031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.128632"
                                 y3="0.001676"
                                 z3="-2.685166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.164734"
                                 y3="1.329193"
                                 z3="-1.713531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.168067"
                                 y3="1.35352"
                                 z3="1.682186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 12 N 2 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.14019999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H12N2O4S/c7-3(5(9)10)1-13-2-4(8)6(11)12/h3-4,9,11H,1-2,7-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,12,13,6,7,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)/CRV:5.3,6.3,10.1,12.1/rA:25SOOO1O1NNCCCCC3C3HHHHHHHHHHHH/rB:;;;;;;s1;s1;s6s8;s7s9;s2s4s10;s3s5s11;s8;s8;s9;s9;s10;s11;s6;s6;s7;s7;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.677030 0.000000 4.661547 8.278953 0.000000 3.481663 2.317725 6.262081 0.000000 3.485372 6.256488 2.317888 4.404413 0.000000 4.165099 2.791539 7.353901 3.449862 5.165978 0.000000 4.166288 7.356893 2.800928 5.156895 3.437208 7.417704 0.000000 1.895296 3.772098 5.126853 2.911411 3.196495 2.468210 5.177216 0.000000 1.894934 5.137638 3.771133 3.192173 2.911608 5.180849 2.467993 2.961079 0.000000 2.862732 2.404774 6.579221 2.503918 4.562168 1.480213 6.271342 1.540362 3.903993 0.000000 2.861789 6.586694 2.404063 4.558962 2.504525 6.275089 1.480578 3.904157 1.539926 5.141694 0.000000 3.455935 1.405507 6.875097 1.246517 4.878975 2.424230 6.056407 2.542334 3.822240 1.531189 5.224232 0.000000 3.449680 6.874788 1.405549 4.880256 1.246515 6.058606 2.421535 3.818198 2.541728 5.221584 1.531334 5.470654 0.000000 2.433070 4.561000 5.280806 3.983293 3.455581 2.620303 5.813887 1.103823 3.762365 2.173027 4.429976 3.480183 4.129036 0.000000 2.471397 4.053440 4.542287 2.728717 2.382101 2.858523 4.723189 1.099312 2.818527 2.209885 3.580576 2.730316 3.216033 1.786475 0.000000 2.433337 5.296480 4.562343 3.448142 3.983052 5.816355 2.624870 3.762136 1.103911 4.429080 2.173056 4.133827 3.480644 4.615290 3.765995 0.000000 2.471372 4.547997 4.058176 2.380490 2.724936 4.729905 2.852002 2.818177 1.099308 3.580624 2.208643 3.218844 2.730844 3.765767 2.382071 1.786636 0.000000 2.865766 2.644596 7.141723 3.147412 5.320997 2.184239 6.677349 2.171434 4.218920 1.117653 5.513401 2.131335 5.811275 2.610394 3.095291 4.553189 4.131271 0.000000 2.870572 7.156469 2.634067 5.319620 3.158316 6.686417 2.184376 4.227235 2.171836 5.520129 1.117302 5.819201 2.133169 4.563787 4.138905 2.607299 3.095882 5.717956 0.000000 4.959220 2.429227 8.299546 3.741957 6.091145 1.024336 8.189692 3.390930 5.921047 2.114093 7.118035 2.615145 6.977996 3.616234 3.764994 6.445280 5.410728 2.572093 7.562237 0.000000 4.376269 3.757170 7.436819 4.343194 5.320822 1.023827 7.814428 2.685984 5.612923 2.110982 6.560321 3.354361 6.229794 2.395419 3.180718 6.323577 5.293231 2.578596 6.846963 1.711304 0.000000 4.958721 8.306140 2.448472 6.089639 3.739397 8.195922 1.024284 5.921642 3.391448 7.118631 2.114379 6.980858 2.620494 6.446519 5.411215 3.617193 3.764930 7.555512 2.565339 9.010976 8.527377 0.000000 4.377775 7.429217 3.769796 5.292776 4.327888 7.805184 1.023795 5.604429 2.677994 6.548271 2.111676 6.214912 3.351783 6.319648 5.279174 2.391159 3.159827 6.830918 2.586799 8.510907 8.261516 1.711514 0.000000 5.273015 0.995459 8.628595 2.394721 6.663415 3.685047 7.471604 4.506211 5.426424 3.278766 6.882584 1.973710 7.234973 5.386259 4.633570 5.469976 4.744133 3.554813 7.542157 3.292758 4.681588 8.433678 7.476601 0.000000 5.259041 8.625670 0.995488 6.670921 2.394838 7.469883 3.688930 5.416437 4.505672 6.876035 3.278205 7.234979 1.973676 5.454865 4.738950 5.387691 4.638141 7.529603 3.548713 8.427862 7.488008 3.306922 4.688462 8.998170 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2538937 0.3297831 0.3109041</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= 155 155 155 155 155 MxSgAt= 25 MxSgA2= 25.</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 5671 NPrTT= 28274 LenC2= 5116 LenP2D= 16788.</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= 162 RedAO= T EigKep= 4.45D-03 NBF= 162</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162</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= 158 158 158 158 158 MxSgAt= 25 MxSgA2= 25.</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">-1043.04091859572</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.90162738181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.139291213911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.26273379718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.361106415371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.17168283429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.091050962886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.37711365878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.205430824490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.41008242049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032968761707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.41060235574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000519935249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.41073618784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000133832106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.41073905304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002865200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.41067922483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000059828210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.41067833288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000891955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.41067960013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001267250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.41067962026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.41067963825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.41067963852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.41067963850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.41067963853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1043.41067964</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.040414986031e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.318065158236e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.305022437418e+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=89430774.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       99276 IEndB=       99276 NGot=   402653184 MDV=   315387703</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   315387703 LenY=   315361018</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=  13203 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.45978756e-03 -5.51683655e-01 1.98017590e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="25">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="25">16 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004573168 -0.043051106 0.001487930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000059664 -0.021788096 0.024627740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000104049 -0.021748699 -0.024639907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009547925 0.011483280 -0.034870964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009520168 0.011519675 0.034842465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006809925 0.011560071 0.002715423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006848342 0.011517181 -0.002633559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009736705 0.013544367 -0.001963702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013218443 0.017458191 0.000739463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002231429 -0.007712758 0.011637338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001761009 -0.007558962 -0.011832235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014418435 0.014111461 0.005033630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014422241 0.014109792 -0.005058546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000334392 0.003784061 0.006735506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005507907 0.002975775 -0.003632695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000659101 0.003927940 -0.006783827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005779595 0.003121784 0.003484307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009453039 -0.012390843 0.002797375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009484917 -0.012435127 -0.002716840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012308289 -0.002719140 -0.002650495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004642707 0.011187637 0.003889800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012330834 -0.002679627 0.002638321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004724326 0.011195529 -0.003942982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003186223 -0.004675501 -0.010377815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003250548 -0.004736884 0.010474268</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.043051106</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012103505</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">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">-1043.44062984630</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.44077680668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000146960379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.44077525018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001556493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.44077802472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002774542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.44087266159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000094636867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.44087156460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001096992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.44087295899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001394385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.44087294312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000015867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.44087297141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.44087297172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.44087297172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.44087297176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</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">-1043.44087297</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.039491928581e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.339421039665e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.316684302992e+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=89430774.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       99276 IEndB=       99276 NGot=   402653184 MDV=   315387703</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   315387703 LenY=   315361018</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=  13203 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">
                  <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="162">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="162">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="162">-88.068271 -18.816928 -18.816525 -18.774937 -18.774571 -13.983268 -13.983195 -10.042344 -10.041906 -9.954493 -9.954204 -9.917749 -9.917715 -7.669029 -5.692521 -5.687486 -5.678044 -1.023266 -1.022831 -0.943742 -0.943300 -0.818684 -0.817671 -0.722032 -0.683666 -0.646977 -0.618404 -0.572088 -0.531600 -0.510653 -0.467316 -0.461680 -0.446157 -0.437589 -0.437340 -0.431335 -0.410317 -0.408330 -0.377254 -0.376754 -0.366651 -0.363196 -0.342245 -0.341736 -0.337210 -0.334941 -0.311866 -0.283569 -0.282403 -0.259283 -0.242391 -0.242191 -0.186959 -0.185924 -0.184624 -0.059212 -0.058658 0.015931 0.016624 0.032128 0.032698 0.086934 0.089198 0.102275 0.122635 0.123368 0.126078 0.136509 0.144084 0.146740 0.150612 0.175182 0.181933 0.191150 0.202435 0.205990 0.218262 0.220724 0.222417 0.257784 0.265959 0.287554 0.305378 0.312656 0.316577 0.333749 0.367698 0.373384 0.381397 0.384207 0.393827 0.406966 0.409408 0.439448 0.445169 0.467237 0.486939 0.490534 0.491257 0.497407 0.499198 0.526884 0.543051 0.578892 0.598109 0.603051 0.630665 0.648751 0.658733 0.661014 0.683480 0.687556 0.720128 0.745000 0.758956 0.792353 0.801928 0.821349 0.823639 0.858553 0.868975 0.880193 0.892742 0.908969 0.952607 0.966730 0.968680 0.978747 0.980294 1.012481 1.022425 1.079524 1.085427 1.145012 1.152101 1.220209 1.266754 1.272431 1.331221 1.402670 1.444176 1.559931 1.576423 1.696674 1.723054 5.165671 5.182919 5.268452 7.449688 22.372336 22.378537 22.550599 22.551105 22.630383 22.661741 31.461312 31.469624 41.442057 41.447164 41.527081 41.536139 191.690072</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.039491928581D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2953.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-30T09:41:29.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">S O O O O N N C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">0.230885 -0.393871 -0.393739 -0.194277 -0.194101 -0.545275 -0.545214 -0.698369 -0.706400 -0.187806 -0.187540 0.175664 0.175171 0.262086 0.299383 0.262548 0.300004 0.248121 0.248426 0.271582 0.267323 0.271453 0.267310 0.383331 0.383303</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                           <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">11  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">12  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">13  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">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="162">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="162">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  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  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="162">0.74103 1.22737 0.97759 1.00865 1.06589 0.87045 1.80127 1.79515 1.79887 0.21068 0.21226 0.21103 0.73287 0.64718 0.70317 0.71715 0.57138 0.57366 1.13236 0.85938 0.95261 0.89331 1.09327 1.21546 1.13678 0.32645 0.45528 0.36736 1.13236 0.85938 0.95271 0.89333 1.09332 1.20979 1.14218 0.32661 0.44806 0.37399 1.13253 0.85915 0.97676 0.85747 1.18284 1.05253 1.14209 0.34391 0.34071 0.34009 1.13253 0.85915 0.97675 0.85747 1.18288 1.05678 1.13777 0.34522 0.33441 0.34556 1.15929 0.83121 0.82774 0.79219 0.99061 1.17315 0.91707 0.26189 0.49489 0.17335 1.15928 0.83121 0.82771 0.79165 0.98733 1.17709 0.91644 0.25623 0.49958 0.17390 1.17435 0.81415 0.71760 0.80076 0.84762 0.91059 0.87977 0.10651 0.23652 0.20788 1.17434 0.81415 0.71740 0.80131 0.84732 0.91731 0.87399 0.10617 0.24167 0.20298 1.17438 0.81409 0.73576 0.55751 0.87445 0.90723 0.80911 0.04707 0.13406 0.04541 1.17438 0.81409 0.73572 0.55808 0.87440 0.90712 0.80926 0.04702 0.13558 0.04434 1.17474 0.81391 0.81728 0.22854 0.77816 0.76462 0.86141 0.03665 0.15586 0.13529 1.17474 0.81391 0.81734 0.22845 0.77766 0.77530 0.85090 0.03716 0.15173 0.13779 0.51045 0.24135 0.50061 0.17557 0.51046 0.24172 0.50055 0.17552 0.50877 0.24724 0.50901 0.24732 0.49544 0.20249 0.50067 0.22096 0.49564 0.20315 0.50055 0.22073 0.47163 0.14859 0.47173 0.14887</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">S O O O O N N C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">0.134333 -0.432264 -0.431739 -0.228073 -0.228537 -0.621383 -0.620421 -0.695738 -0.696652 -0.099086 -0.099995 0.233540 0.235026 0.248206 0.323823 0.247828 0.323937 0.243985 0.243665 0.302074 0.278364 0.301211 0.278724 0.379776 0.379399</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">1.23100485e-02 -3.89599115e-01 -1.03853433e-03</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0313 -0.9903 -0.0026</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.9908</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-62.1136 -91.0204 -74.4062</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.1024 0.3179 0.2606</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.7331 -15.1737 1.4405 0.1024 0.3179 0.2606</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0631 -43.0935 -0.0240 -0.6480 16.1621 -0.7347 0.9309 -22.8209 -0.8823 -32.4353</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2930.2919 -491.3228 -598.9232 -7.5941 -140.7584 -7.8976 -3.1852 -58.6659 -0.2227 -581.7905 -457.3076 -206.4089 1.9351 -73.7180 -0.4446</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1043.440873</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.97E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.423E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">10.2102525,-11.2812394,1.0709869,0.0761674,0.2363587,0.1937338</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H12N2O4S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.01231 -0.3895991 -0.0010385</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="0.00285594"
                        y3="-1.39480357"
                        z3="0.03669702">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000054834 0.000104522 0.000071329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000040797 -0.000002672 -0.000000534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000003810 -0.000016752 -0.000002406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000016907 0.000011099 -0.000016781</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000011345 -0.000007058 0.000017140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000005034 -0.000063463 -0.000040728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000039327 -0.000069051 0.000076253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000077263 -0.000149875 -0.000149826</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000028861 -0.000015431 0.000055896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000042387 0.000129518 0.000045487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000058659 0.000091115 -0.000066254</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000004059 -0.000010339 0.000038272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000036639 0.000019894 -0.000042437</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000030751 0.000007492 0.000021717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000010138 0.000017590 0.000033282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000016397 -0.000012197 -0.000013528</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000005892 -0.000018214 -0.000016252</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000004157 -0.000031818 0.000003291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000005814 -0.000041284 -0.000001242</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000028124 0.000005455 -0.000005692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000025647 0.000025818 -0.000001065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000792 0.000008594 -0.000001916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001113 0.000004646 -0.000006222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000006750 0.000008153 -0.000010523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000004762 0.000004259 0.000012738</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.04162088"
                        y3="0.77021314"
                        z3="-0.89908472"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.0410275"
                        y3="0.76011622"
                        z3="0.89305445"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.81113694"
                        y3="1.27574944"
                        z3="-1.27488342"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.81846129"
                        y3="1.33130655"
                        z3="1.21946621"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.25712132"
                        y3="0.54236099"
                        z3="1.77024719"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.25591232"
                        y3="0.46051414"
                        z3="-1.77884192"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.99347"
                        y3="-0.18462585"
                        z3="1.10735078"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.99222709"
                        y3="-0.23963814"
                        z3="-1.08854791"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.47679791"
                        y3="-0.11511201"
                        z3="0.6979337"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.47568572"
                        y3="-0.15861721"
                        z3="-0.68338183"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.67485265"
                        y3="0.70928458"
                        z3="-0.5770894"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.67660894"
                        y3="0.71430378"
                        z3="0.55864148"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.91480888"
                        y3="-0.57329837"
                        z3="2.13748263"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.49773711"
                        y3="0.79578741"
                        z3="1.06830085"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.910655"
                        y3="-0.6736813"
                        z3="-2.10026514"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.50216119"
                        y3="0.74437992"
                        z3="-1.09313947"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.82703379"
                        y3="-1.14858341"
                        z3="0.45623289"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.82551119"
                        y3="-1.18271169"
                        z3="-0.40550164"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.23456615"
                        y3="0.72189351"
                        z3="1.52198594"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.14588276"
                        y3="0.1027706"
                        z3="2.68818414"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.23826854"
                        y3="0.63080229"
                        z3="-1.54403149"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.12863234"
                        y3="0.00167621"
                        z3="-2.68516612"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.16473394"
                        y3="1.32919323"
                        z3="-1.71353061"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.16806715"
                        y3="1.35351952"
                        z3="1.68218637"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.14019999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H12N2O4S/c7-3(5(9)10)1-13-2-4(8)6(11)12/h3-4,9,11H,1-2,7-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,12,13,6,7,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)/CRV:5.3,6.3,10.1,12.1/rA:25SOOO1O1NNCCCCC3C3HHHHHHHHHHHH/rB:;;;;;;s1;s1;s6s8;s7s9;s2s4s10;s3s5s11;s8;s8;s9;s9;s10;s11;s6;s6;s7;s7;s2;s3;/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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000102950</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">69</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H12N2O4S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.00286"
                        y3="-1.3948"
                        z3="0.0367"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.04162"
                        y3="0.77021"
                        z3="-0.89909"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.04103"
                        y3="0.76012"
                        z3="0.89305"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.81114"
                        y3="1.27575"
                        z3="-1.27488"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.81846"
                        y3="1.33131"
                        z3="1.21947"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.25712"
                        y3="0.54236"
                        z3="1.77025"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.25591"
                        y3="0.46051"
                        z3="-1.77884"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.99347"
                        y3="-0.18463"
                        z3="1.10735"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.99223"
                        y3="-0.23964"
                        z3="-1.08855"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.4768"
                        y3="-0.11511"
                        z3="0.69793"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.47569"
                        y3="-0.15862"
                        z3="-0.68338"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.67485"
                        y3="0.70929"
                        z3="-0.57709"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.67661"
                        y3="0.7143"
                        z3="0.55864"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.91481"
                        y3="-0.5733"
                        z3="2.13748"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.49774"
                        y3="0.79579"
                        z3="1.0683"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.91066"
                        y3="-0.67368"
                        z3="-2.10026"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.50216"
                        y3="0.74438"
                        z3="-1.09314"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.82703"
                        y3="-1.14858"
                        z3="0.45623"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.82551"
                        y3="-1.18271"
                        z3="-0.4055"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.23457"
                        y3="0.72189"
                        z3="1.52199"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.14588"
                        y3="0.10277"
                        z3="2.68818"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.23827"
                        y3="0.6308"
                        z3="-1.54403"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.12863"
                        y3="0.00168"
                        z3="-2.68517"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.16473"
                        y3="1.32919"
                        z3="-1.71353"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.16807"
                        y3="1.35352"
                        z3="1.68219"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
               </bondArray>
               <formula concise="C 6 H 12 N 2 O 4 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.14019999999994</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/C6H12N2O4S/c7-3(5(9)10)1-13-2-4(8)6(11)12/h3-4,9,11H,1-2,7-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,12,13,6,7,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)/CRV:5.3,6.3,10.1,12.1/rA:25SOOO1O1NNCCCCC3C3HHHHHHHHHHHH/rB:;;;;;;s1;s1;s6s8;s7s9;s2s4s10;s3s5s11;s8;s8;s9;s9;s10;s11;s6;s6;s7;s7;s2;s3;/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-28430.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=000102950-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=3GB</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">000102950</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">32 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">0 0 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">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">0.000143 0.000054 0.030811 0.008280</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">-1.850598e-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">939.8039120512</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">162</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">372</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">162</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">55</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.002856"
                                 y3="-1.394804"
                                 z3="0.036697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.041621"
                                 y3="0.770213"
                                 z3="-0.899085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.041028"
                                 y3="0.760116"
                                 z3="0.893054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.811137"
                                 y3="1.275749"
                                 z3="-1.274883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.818461"
                                 y3="1.331307"
                                 z3="1.219466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.257121"
                                 y3="0.542361"
                                 z3="1.770247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.255912"
                                 y3="0.460514"
                                 z3="-1.778842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.99347"
                                 y3="-0.184626"
                                 z3="1.107351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.992227"
                                 y3="-0.239638"
                                 z3="-1.088548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.476798"
                                 y3="-0.115112"
                                 z3="0.697934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.475686"
                                 y3="-0.158617"
                                 z3="-0.683382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.674853"
                                 y3="0.709285"
                                 z3="-0.577089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.676609"
                                 y3="0.714304"
                                 z3="0.558641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.914809"
                                 y3="-0.573298"
                                 z3="2.137483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.497737"
                                 y3="0.795787"
                                 z3="1.068301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.910655"
                                 y3="-0.673681"
                                 z3="-2.100265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.502161"
                                 y3="0.74438"
                                 z3="-1.093139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.827034"
                                 y3="-1.148583"
                                 z3="0.456233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.825511"
                                 y3="-1.182712"
                                 z3="-0.405502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.234566"
                                 y3="0.721894"
                                 z3="1.521986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.145883"
                                 y3="0.102771"
                                 z3="2.688184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.238269"
                                 y3="0.630802"
                                 z3="-1.544031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.128632"
                                 y3="0.001676"
                                 z3="-2.685166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.164734"
                                 y3="1.329193"
                                 z3="-1.713531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.168067"
                                 y3="1.35352"
                                 z3="1.682186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 12 N 2 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.14019999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H12N2O4S/c7-3(5(9)10)1-13-2-4(8)6(11)12/h3-4,9,11H,1-2,7-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,12,13,6,7,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)/CRV:5.3,6.3,10.1,12.1/rA:25SOOO1O1NNCCCCC3C3HHHHHHHHHHHH/rB:;;;;;;s1;s1;s6s8;s7s9;s2s4s10;s3s5s11;s8;s8;s9;s9;s10;s11;s6;s6;s7;s7;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.677030 0.000000 4.661548 8.278954 0.000000 3.481663 2.317725 6.262081 0.000000 3.485372 6.256488 2.317889 4.404412 0.000000 4.165098 2.791539 7.353901 3.449862 5.165978 0.000000 4.166288 7.356893 2.800928 5.156895 3.437208 7.417704 0.000000 1.895296 3.772099 5.126854 2.911411 3.196495 2.468209 5.177216 0.000000 1.894934 5.137638 3.771133 3.192173 2.911608 5.180848 2.467993 2.961079 0.000000 2.862732 2.404775 6.579221 2.503918 4.562168 1.480213 6.271342 1.540362 3.903993 0.000000 2.861790 6.586694 2.404062 4.558962 2.504526 6.275089 1.480577 3.904157 1.539927 5.141695 0.000000 3.455936 1.405506 6.875097 1.246516 4.878974 2.424229 6.056407 2.542334 3.822240 1.531189 5.224232 0.000000 3.449680 6.874788 1.405550 4.880256 1.246515 6.058606 2.421534 3.818198 2.541728 5.221584 1.531333 5.470654 0.000000 2.433071 4.561000 5.280806 3.983293 3.455581 2.620302 5.813887 1.103823 3.762365 2.173027 4.429977 3.480183 4.129037 0.000000 2.471397 4.053440 4.542287 2.728717 2.382101 2.858523 4.723189 1.099311 2.818527 2.209885 3.580576 2.730316 3.216033 1.786475 0.000000 2.433337 5.296480 4.562342 3.448142 3.983052 5.816354 2.624870 3.762136 1.103911 4.429081 2.173056 4.133827 3.480643 4.615290 3.765995 0.000000 2.471372 4.547997 4.058176 2.380490 2.724935 4.729904 2.852002 2.818177 1.099308 3.580624 2.208643 3.218844 2.730843 3.765767 2.382071 1.786636 0.000000 2.865766 2.644596 7.141724 3.147411 5.320996 2.184239 6.677349 2.171434 4.218920 1.117652 5.513401 2.131335 5.811275 2.610394 3.095291 4.553189 4.131271 0.000000 2.870572 7.156469 2.634067 5.319620 3.158316 6.686417 2.184376 4.227235 2.171836 5.520129 1.117303 5.819201 2.133170 4.563787 4.138905 2.607299 3.095882 5.717956 0.000000 4.959220 2.429228 8.299547 3.741957 6.091144 1.024336 8.189691 3.390930 5.921047 2.114093 7.118036 2.615144 6.977996 3.616234 3.764994 6.445280 5.410727 2.572093 7.562237 0.000000 4.376269 3.757170 7.436819 4.343193 5.320822 1.023827 7.814428 2.685984 5.612923 2.110981 6.560322 3.354361 6.229794 2.395419 3.180718 6.323577 5.293231 2.578596 6.846963 1.711304 0.000000 4.958722 8.306140 2.448471 6.089640 3.739398 8.195922 1.024285 5.921642 3.391448 7.118632 2.114379 6.980859 2.620493 6.446520 5.411215 3.617193 3.764931 7.555513 2.565339 9.010976 8.527377 0.000000 4.377775 7.429217 3.769795 5.292776 4.327888 7.805183 1.023795 5.604428 2.677993 6.548271 2.111675 6.214912 3.351783 6.319648 5.279174 2.391158 3.159827 6.830918 2.586798 8.510906 8.261516 1.711515 0.000000 5.273015 0.995459 8.628596 2.394721 6.663415 3.685048 7.471603 4.506211 5.426424 3.278766 6.882584 1.973710 7.234973 5.386260 4.633571 5.469976 4.744133 3.554812 7.542157 3.292759 4.681588 8.433679 7.476601 0.000000 5.259042 8.625670 0.995488 6.670921 2.394839 7.469883 3.688930 5.416437 4.505672 6.876035 3.278204 7.234979 1.973676 5.454865 4.738950 5.387691 4.638140 7.529603 3.548714 8.427862 7.488008 3.306921 4.688461 8.998170 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H12N2O4S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.003068"
                                 y3="-0.010797"
                                 z3="1.61568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.002615"
                                 y3="1.060791"
                                 z3="-0.547838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.997759"
                                 y3="-1.068776"
                                 z3="-0.541436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.760634"
                                 y3="1.334895"
                                 z3="-1.067684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.760914"
                                 y3="-1.310206"
                                 z3="-1.098971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.329695"
                                 y3="-1.635362"
                                 z3="-0.282087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.326704"
                                 y3="1.637965"
                                 z3="-0.279836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.036996"
                                 y3="-1.057145"
                                 z3="0.425903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.039243"
                                 y3="1.054025"
                                 z3="0.439555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.502153"
                                 y3="-0.58691"
                                 z3="0.35584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.504032"
                                 y3="0.585748"
                                 z3="0.359036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.650288"
                                 y3="0.682654"
                                 z3="-0.487252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.648779"
                                 y3="-0.676713"
                                 z3="-0.495495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.999842"
                                 y3="-2.083658"
                                 z3="0.830028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.544477"
                                 y3="-1.053819"
                                 z3="-0.556899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.002111"
                                 y3="2.074742"
                                 z3="0.858336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.545378"
                                 y3="1.064263"
                                 z3="-0.542519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.837295"
                                 y3="-0.315069"
                                 z3="1.386825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.846504"
                                 y3="0.308989"
                                 z3="1.385916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.296671"
                                 y3="-1.349032"
                                 z3="-0.461635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.255061"
                                 y3="-2.550387"
                                 z3="0.171102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.297577"
                                 y3="1.359559"
                                 z3="-0.450291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.239598"
                                 y3="2.555689"
                                 z3="0.16553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.093989"
                                 y3="1.871116"
                                 z3="-1.118769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.088932"
                                 y3="-1.871455"
                                 z3="-1.123148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 12 N 2 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.14019999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H12N2O4S/c7-3(5(9)10)1-13-2-4(8)6(11)12/h3-4,9,11H,1-2,7-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,12,13,6,7,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)/CRV:5.3,6.3,10.1,12.1/rA:25SOOO1O1NNCCCCC3C3HHHHHHHHHHHH/rB:;;;;;;s1;s1;s6s8;s7s9;s2s4s10;s3s5s11;s8;s8;s9;s9;s10;s11;s6;s6;s7;s7;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2538937 0.3297831 0.3109041</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= 5671 NPrTT= 28274 LenC2= 5116 LenP2D= 16788.</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= 162 RedAO= T EigKep= 4.45D-03 NBF= 162</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162</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= 158 158 158 158 158 MxSgAt= 25 MxSgA2= 25.</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">-1043.07683425787</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.93354441676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.143289841108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.29154524678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.358000830021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.14036588986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.151179356921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.41351371734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.273147827480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.43998891445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026475197110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.44067987626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000690961803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.44079350294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000113626687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.44080023835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006735407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.44087303024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072791894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.44087305681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.44087319009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000133280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.44087331571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000125619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.44087333525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.44087333573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.44087333572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1043.44087333573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1043.44087334</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.039491936275e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.339421148865e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.316684427203e+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=89431042.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       99544 IEndB=       99544 NGot=   402653184 MDV=   315387435</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   315387435 LenY=   315360750</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=  13203 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=    25.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     26 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=1111111111111111111111111</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= 402652768 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=89338987.</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= 13203 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 0 Test12= 7.54D-15 1.28D-09 XBig12= 1.65D+02 5.16D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 75 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 1 Test12= 7.54D-15 1.28D-09 XBig12= 1.07D+02 2.78D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 2 Test12= 7.54D-15 1.28D-09 XBig12= 1.80D-01 4.57D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 3 Test12= 7.54D-15 1.28D-09 XBig12= 1.31D-04 1.25D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 4 Test12= 7.54D-15 1.28D-09 XBig12= 9.82D-09 1.02D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 7.54D-15 1.28D-09 XBig12= 1.39D-12 1.37D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 7.54D-15 1.28D-09 XBig12= 5.48D-16 2.23D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.31D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 357 with 78 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 107.98 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">138.306 12.238 102.815 0.236 -0.011 82.821</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">222.430 36.096 170.501 0.811 -0.099 149.715</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">PT888.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-30T09:45:47.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-88.06826 -18.81693 -18.81652 -18.77494 -18.77457 -13.98327 -13.98319 -10.04235 -10.04191 -9.95449 -9.95420 -9.91775 -9.91771 -7.66902 -5.69251 -5.68748 -5.67803 -1.02327 -1.02283 -0.94374 -0.94330 -0.81868 -0.81767 -0.72203 -0.68366 -0.64698 -0.61840 -0.57209 -0.53160 -0.51065 -0.46731 -0.46168 -0.44616 -0.43759 -0.43734 -0.43133 -0.41032 -0.40833 -0.37725 -0.37675 -0.36665 -0.36319 -0.34224 -0.34173 -0.33721 -0.33494 -0.31186 -0.28357 -0.28240 -0.25928 -0.24239 -0.24219 -0.18695 -0.18592 -0.18462</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="107">-0.05921 -0.05866 0.01593 0.01663 0.03213 0.03270 0.08694 0.08920 0.10227 0.12263 0.12337 0.12607 0.13650 0.14408 0.14674 0.15061 0.17518 0.18193 0.19114 0.20243 0.20599 0.21826 0.22072 0.22242 0.25778 0.26596 0.28756 0.30538 0.31265 0.31658 0.33372 0.36770 0.37337 0.38140 0.38420 0.39383 0.40696 0.40941 0.43943 0.44517 0.46722 0.48694 0.49053 0.49126 0.49740 0.49920 0.52689 0.54305 0.57891 0.59810 0.60305 0.63067 0.64875 0.65874 0.66101 0.68348 0.68757 0.72014 0.74500 0.75896 0.79236 0.80193 0.82135 0.82364 0.85856 0.86898 0.88019 0.89274 0.90897 0.95261 0.96673 0.96868 0.97875 0.98030 1.01248 1.02243 1.07952 1.08543 1.14501 1.15211 1.22021 1.26675 1.27244 1.33122 1.40267 1.44418 1.55993 1.57642 1.69668 1.72306 5.16568 5.18292 5.26845 7.44970 22.37234 22.37854 22.55060 22.55111 22.63038 22.66174 31.46132 31.46963 41.44206 41.44716 41.52708 41.53614 191.69008</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="25">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="25">S O O O O N N C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="25">0.134451 -0.432266 -0.431742 -0.228056 -0.228506 -0.621371 -0.620410 -0.695810 -0.696735 -0.099097 -0.100037 0.233535 0.235001 0.248204 0.323833 0.247833 0.323954 0.243991 0.243688 0.302072 0.278359 0.301212 0.278722 0.379778 0.379400</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">S O O O O N N C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">0.134451 -0.052488 -0.052343 -0.228056 -0.228506 -0.040941 -0.040476 -0.123773 -0.124948 0.144894 0.143650 0.233535 0.235001</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">-1.05900533e-02 7.52208513e-03 3.89579808e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.38306343e+02 1.22379517e+01 1.02814719e+02 2.36002729e-01 -1.06959919e-02 8.28205573e+01</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">-9.3392 -0.0024 -0.0021 -0.0002 0.5907 10.5076 25.2212 31.8358 47.6338</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="69">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="69">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="69">25.2123 31.1358 47.6140 53.4446 65.6708 107.6784 141.5834 184.1807 204.9169 238.9335 242.9258 261.9531 264.1933 283.2886 312.6672 368.8352 392.0615 465.6798 470.8630 536.5467 540.1640 570.5469 573.0230 625.6668 628.4312 680.7961 684.6036 729.4435 731.0233 754.7003 768.1280 897.1872 940.8213 995.4839 997.6916 1042.9569 1049.5676 1088.6740 1097.6135 1151.5409 1171.5183 1206.7940 1215.8549 1241.3500 1256.6354 1258.4729 1265.0331 1300.4431 1308.6545 1388.1437 1390.8450 1431.0574 1447.8057 1626.0074 1626.5749 1678.5300 1679.6470 2881.4175 2885.0179 3034.6437 3035.8417 3131.2817 3132.0704 3467.1457 3467.4747 3515.1466 3515.5887 3601.1874 3601.7354</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="69">5.2261 8.3586 5.6523 11.8513 5.7389 5.3615 7.1103 3.6593 5.1692 1.2339 1.2678 3.4438 3.5855 2.5263 2.1828 3.7033 5.2846 3.9867 4.1988 3.7650 3.7073 1.3095 1.3124 1.3794 1.4270 3.6584 3.8257 3.9040 4.3379 2.6096 2.9022 2.0381 1.9686 3.2565 3.4094 2.3142 2.2904 2.3907 2.6172 1.1474 1.1241 1.4269 1.3792 1.1586 1.3618 1.6548 1.3921 1.3710 1.3530 1.9199 1.9187 1.0923 1.0895 1.0951 1.0949 9.2141 8.9542 1.0803 1.0804 1.0634 1.0630 1.1015 1.1014 1.0445 1.0445 1.0640 1.0640 1.0988 1.0989</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000016810 0.000069373 -0.000104408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000055594 -0.000008575 0.000016437</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000135687 0.000083366 -0.000033564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000079266 0.000014180 0.000019563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000055674 0.000043976 0.000029892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000059871 -0.000002759 -0.000007808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000004109 -0.000014881 -0.000017599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000020468 -0.000039443 -0.000002622</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000035677 -0.000050003 0.000005362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000027139 0.000013856 -0.000002980</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000032406 0.000020449 -0.000008553</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">-0.000001926 0.000011002 -0.000015341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000010143 0.000001105 -0.000002094</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">0.000002894 0.000006686 -0.000018143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">-0.000014020 0.000008457 0.000014751</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.041621"
                        y3="0.770213"
                        z3="-0.899085"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.041028"
                        y3="0.760116"
                        z3="0.893054"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.811137"
                        y3="1.275749"
                        z3="-1.274883"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.818461"
                        y3="1.331307"
                        z3="1.219466"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.257121"
                        y3="0.542361"
                        z3="1.770247"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-3.255912"
                        y3="0.460514"
                        z3="-1.778842"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.99347"
                        y3="-0.184626"
                        z3="1.107351"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.992227"
                        y3="-0.239638"
                        z3="-1.088548"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.476798"
                        y3="-0.115112"
                        z3="0.697934"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.475686"
                        y3="-0.158617"
                        z3="-0.683382"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.674853"
                        y3="0.709285"
                        z3="-0.577089"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.676609"
                        y3="0.714304"
                        z3="0.558641"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.914809"
                        y3="-0.573298"
                        z3="2.137483"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.497737"
                        y3="0.795787"
                        z3="1.068301"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.910655"
                        y3="-0.673681"
                        z3="-2.100265"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.502161"
                        y3="0.74438"
                        z3="-1.093139"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.827034"
                        y3="-1.148583"
                        z3="0.456233"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.825511"
                        y3="-1.182712"
                        z3="-0.405502"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.234566"
                        y3="0.721894"
                        z3="1.521986"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.145883"
                        y3="0.102771"
                        z3="2.688184"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.238269"
                        y3="0.630802"
                        z3="-1.544031"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.128632"
                        y3="0.001676"
                        z3="-2.685166"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.164734"
                        y3="1.329193"
                        z3="-1.713531"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.168067"
                        y3="1.35352"
                        z3="1.682186"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.14019999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H12N2O4S/c7-3(5(9)10)1-13-2-4(8)6(11)12/h3-4,9,11H,1-2,7-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,10,11,12,13,6,7,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)/CRV:5.3,6.3,10.1,12.1/rA:25SOOO1O1NNCCCCC3C3HHHHHHHHHHHH/rB:;;;;;;s1;s1;s6s8;s7s9;s2s4s10;s3s5s11;s8;s8;s9;s9;s10;s11;s6;s6;s7;s7;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
