<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000070046</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Jun-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="1.8006"
                        y3="2.1424"
                        z3="-0.0339"/>
                  <atom elementType="F" id="a2" x3="2.5118" y3="2.1356" z3="1.3827"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.3917"
                        y3="-2.0246"
                        z3="0.0085"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.8281"
                        y3="1.7804"
                        z3="-0.9856"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.0738"
                        y3="3.3914"
                        z3="-0.0972"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.3022"
                        y3="1.8798"
                        z3="-0.6085"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-4.0517"
                        y3="0.0606"
                        z3="0.5298"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.9735"
                        y3="-0.5131"
                        z3="-0.0264"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.0434"
                        y3="-1.4972"
                        z3="-0.0162"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.6152"
                        y3="0.8449"
                        z3="-0.0220"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.3887"
                        y3="-1.0945"
                        z3="-0.0020"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.7266"
                        y3="0.2591"
                        z3="0.0021"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.7265"
                        y3="1.2269"
                        z3="-0.0079"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.3189"
                        y3="-0.9157"
                        z3="-0.0406"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.3149"
                        y3="-2.8551"
                        z3="-0.0205"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.6568"
                        y3="-2.2694"
                        z3="-0.0447"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.6567"
                        y3="-3.2372"
                        z3="-0.0346"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.1196"
                        y3="0.6857"
                        z3="0.0169"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.0023"
                        y3="2.2769"
                        z3="0.0147"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.1546"
                        y3="-0.2293"
                        z3="0.0084"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.4223"
                        y3="-3.6530"
                        z3="-0.0295"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.7010"
                        y3="-2.5688"
                        z3="-0.0436"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.9210"
                        y3="-4.2907"
                        z3="-0.0387"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.1062"
                        y3="-2.8165"
                        z3="0.4906"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.2422"
                        y3="2.1601"
                        z3="-0.5932"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
               </bondArray>
               <formula concise="C 11 H 7 F 1 O 5 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">263.17810319999984</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/C11H7FO5S/c12-18(16,17)9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,13-14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,14,15,13,8,9,12,10,11,18,2,3,6,7,4,5,1/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:25SFOO1O1OO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:s1;;s1;s1;;;;s8;s1s8;s3s9;s11;s10s12;s8;s9;s14;s15s16;s6s7s12;s13;s14;s15;s16;s17;s3;s6;/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-32088.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=000070046.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000070046</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 19 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 1 1 3 3 6 6 7 8 8 8 9 9 10 11 12 12 13 14 14 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">2 4 5 10 11 24 18 25 18 9 10 14 11 15 13 12 13 18 19 16 20 17 21 17 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.5851 1.4466 1.4465 1.7575 1.3679 0.9701 1.3603 0.981 1.2339 1.4151 1.4045 1.4044 1.4044 1.4044 1.3951 1.3951 1.3917 1.4569 1.0859 1.3952 1.0826 1.3952 1.0864 1.3917 1.0863 1.0862</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="41">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">2 2 2 4 4 5 11 18 9 9 10 8 8 11 1 1 8 3 3 9 11 11 13 10 10 12 8 8 16 9 9 17 14 14 17 15 15 16 6 6 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 1 1 1 1 1 3 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">4 5 10 5 10 10 24 25 10 14 14 11 15 15 8 13 13 9 12 12 13 18 18 12 19 19 16 20 20 17 21 21 17 22 22 16 23 23 7 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">105.5568 105.5606 107.0617 122.9701 107.3851 107.3899 110.0643 111.8558 119.2781 119.282 121.4399 119.2769 119.2771 121.4459 122.8023 116.5248 120.6729 120.4977 118.8215 120.6809 120.0409 121.0434 118.9157 120.0502 120.6145 119.3248 120.6748 123.8697 115.363 120.6767 122.4833 116.8326 120.0419 120.014 119.94 120.0474 119.9794 119.9732 122.3034 112.3779 125.3187</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">2 2 4 4 5 5 24 24 25 25 10 10 14 14 9 9 14 14 9 9 10 10 8 8 15 15 8 8 11 11 1 1 8 8 3 3 9 9 11 11 18 18 11 11 13 13 8 8 20 20 9 9 21 21 14 14 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 1 1 1 1 1 3 3 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">10 10 10 10 10 10 11 11 18 18 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 13 13 13 13 12 12 12 12 13 13 13 13 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="58">8 13 8 13 8 13 9 12 7 12 11 15 11 15 1 13 1 13 16 20 16 20 3 12 3 12 17 21 17 21 12 19 12 19 13 18 13 18 10 19 10 19 6 7 6 7 17 22 17 22 16 23 16 23 15 23 15 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="58">-70.0055 110.0045 42.9527 -137.0372 177.0296 -2.9604 32.169 -147.8102 0.0088 -179.9379 0.0047 -179.9953 180.0 -0.0001 -179.9969 -0.0073 0.008 179.9975 0.0007 -176.3368 179.9959 3.6584 -179.9795 -0.0007 0.0205 179.9993 0.0026 -178.9772 -179.9974 1.0228 179.996 -1.1877 0.0058 178.8221 179.9783 -0.0167 -0.0008 -179.9958 -0.0018 -178.8333 179.9933 1.1618 -150.0604 29.9948 29.9446 -150.0002 -0.004 -179.262 176.631 -2.627 -0.0059 -179.9448 179.0297 -0.9093 0.0066 179.9455 179.2651 -0.7959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">135</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= 8001 NPrTT= 41439 LenC2= 7115 LenP2D= 23713.</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= 202 RedAO= T EigKep= 1.84D-04 NBF= 202</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</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 15 out of a maximum of 135</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">0.00145 0.00470 0.00904 0.01664 0.01802 0.01905 0.01999 0.02001 0.02048 0.02084 0.02091 0.02117 0.02147 0.02165 0.02171 0.02176 0.02212 0.02241 0.02892 0.06136 0.09552 0.12687 0.15338 0.15462 0.15995 0.16001 0.16051 0.16122 0.16575 0.16705 0.21427 0.22005 0.22632 0.23772 0.24557 0.24985 0.24992 0.25036 0.25133 0.25298 0.25390 0.26438 0.28118 0.28833 0.34068 0.35236 0.35263 0.35286 0.35303 0.35732 0.38040 0.39241 0.41848 0.42538 0.43905 0.44843 0.45693 0.45866 0.46414 0.46854 0.47958 0.49530 0.51130 0.52022 0.52940 0.53726 0.70559 0.90439 0.97529</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.65383915D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00055851 0.00000031</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000030 0.00000012</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="125">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="125">3.53305 3.04039 3.03497 3.52701 2.60595 1.87207 2.66652 1.87843 2.36155 2.73779 2.70896 2.70310 2.74691 2.70565 2.61463 2.67600 2.69907 2.81531 2.06625 2.63966 2.06481 2.63871 2.07562 2.69423 2.06832 2.06785 1.81528 1.87569 1.69871 2.11652 1.97882 1.92261 1.96168 1.89588 2.02462 2.08285 2.17567 2.09111 2.06870 2.12336 2.10685 2.00699 2.16934 2.11298 2.05482 2.11538 2.06988 2.13644 2.07687 2.09589 2.11926 2.06803 2.10201 2.09065 2.09048 2.11476 2.11712 2.05130 2.10501 2.08934 2.08883 2.09301 2.09618 2.09399 2.11811 1.92738 2.23769 -1.13340 2.00784 0.76468 -2.37726 -3.08280 0.05844 -0.00124 3.14122 0.00487 -3.13639 -0.00396 -3.14063 3.12773 -0.00894 -3.12586 0.01612 0.02622 -3.11498 0.00858 3.13999 3.13935 -0.01243 3.13821 -0.00429 -0.00847 3.13222 0.00368 -3.14046 -3.13289 0.00615 3.12248 -0.01606 -0.01948 3.12517 -3.14093 0.00120 0.00154 -3.13952 0.00988 -3.13468 -3.13223 0.00640 -3.12044 0.02151 0.02168 -3.11956 -0.00277 3.14126 -3.13418 0.00985 0.00213 3.14107 -3.13701 0.00193 -0.00266 3.14157 3.13650 -0.00245</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="125">0.00010 -0.00011 -0.00010 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="125">0.00022 -0.00014 -0.00013 -0.00043 0.00000 0.00002 -0.00008 0.00001 0.00002 -0.00004 0.00014 0.00003 0.00005 0.00000 0.00000 -0.00005 -0.00006 0.00001 0.00002 -0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00008 -0.00005 0.00004 0.00009 -0.00004 0.00002 0.00000 -0.00003 0.00003 -0.00005 0.00003 0.00003 0.00004 -0.00007 0.00005 0.00010 -0.00014 -0.00001 0.00005 -0.00003 0.00000 0.00000 0.00000 0.00012 -0.00011 -0.00002 0.00002 -0.00006 0.00004 0.00000 -0.00009 0.00009 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00008 -0.00002 -0.00006 0.00014 0.00016 0.00006 0.00008 0.00018 0.00019 0.00068 0.00100 -0.00005 -0.00011 -0.00011 -0.00016 -0.00017 -0.00022 -0.00002 -0.00003 0.00004 0.00003 0.00017 0.00014 0.00011 0.00008 0.00056 0.00023 0.00061 0.00029 0.00008 0.00032 0.00002 0.00027 0.00004 0.00002 0.00005 0.00003 -0.00053 -0.00049 -0.00021 -0.00018 0.00007 0.00009 0.00004 0.00006 -0.00052 -0.00059 -0.00049 -0.00056 0.00002 -0.00002 0.00005 0.00001 0.00012 0.00017 -0.00012 -0.00006 -0.00017 -0.00022 -0.00013 -0.00018</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="125">0.00018 -0.00004 -0.00003 -0.00002 -0.00003 -0.00002 0.00002 0.00000 -0.00001 -0.00003 -0.00002 0.00001 0.00004 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00007 -0.00003 -0.00006 -0.00002 -0.00001 0.00004 -0.00005 0.00004 0.00001 0.00004 -0.00005 -0.00002 -0.00003 0.00005 -0.00004 0.00002 0.00002 0.00009 -0.00009 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00004 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00003 -0.00004 0.00000 0.00003 -0.00003 0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00000 -0.00016 -0.00018 -0.00011 -0.00014 -0.00011 -0.00014 0.00069 0.00061 -0.00005 -0.00007 -0.00005 -0.00001 -0.00002 0.00002 -0.00006 -0.00003 -0.00010 -0.00007 -0.00013 0.00001 -0.00009 0.00004 0.00000 0.00008 -0.00005 0.00003 0.00014 0.00008 0.00018 0.00012 0.00012 -0.00005 0.00009 -0.00008 0.00006 0.00009 -0.00002 0.00001 -0.00007 0.00011 -0.00009 0.00008 -0.00070 -0.00073 -0.00067 -0.00070 0.00008 0.00015 -0.00005 0.00001 -0.00019 -0.00014 -0.00013 -0.00009 0.00007 0.00003 0.00001 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="125">0.00040 -0.00018 -0.00016 -0.00045 -0.00002 0.00000 -0.00005 0.00002 0.00001 -0.00006 0.00012 0.00004 0.00009 0.00004 0.00000 -0.00006 -0.00006 0.00000 0.00002 -0.00004 0.00000 -0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00008 -0.00003 0.00007 -0.00005 0.00006 -0.00005 0.00001 0.00004 -0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00001 0.00012 -0.00013 0.00007 -0.00004 -0.00003 0.00000 0.00001 -0.00001 0.00010 -0.00006 -0.00004 0.00001 -0.00006 0.00005 0.00001 -0.00006 0.00005 0.00001 0.00001 -0.00001 -0.00001 0.00004 -0.00002 0.00008 -0.00003 -0.00005 -0.00001 -0.00003 -0.00005 -0.00007 0.00007 0.00005 0.00137 0.00161 -0.00009 -0.00018 -0.00016 -0.00017 -0.00019 -0.00019 -0.00008 -0.00006 -0.00005 -0.00004 0.00004 0.00015 0.00001 0.00012 0.00056 0.00031 0.00057 0.00032 0.00021 0.00040 0.00020 0.00039 0.00016 -0.00004 0.00015 -0.00005 -0.00047 -0.00041 -0.00023 -0.00017 0.00000 0.00020 -0.00005 0.00014 -0.00122 -0.00132 -0.00116 -0.00126 0.00011 0.00013 0.00000 0.00002 -0.00007 0.00003 -0.00025 -0.00015 -0.00009 -0.00019 -0.00012 -0.00021</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="125">3.53345 3.04021 3.03480 3.52656 2.60593 1.87206 2.66647 1.87845 2.36157 2.73773 2.70908 2.70314 2.74699 2.70569 2.61463 2.67595 2.69901 2.81531 2.06627 2.63962 2.06481 2.63867 2.07560 2.69424 2.06832 2.06785 1.81527 1.87561 1.69868 2.11658 1.97877 1.92267 1.96163 1.89589 2.02466 2.08283 2.17564 2.09113 2.06870 2.12335 2.10686 2.00711 2.16922 2.11306 2.05478 2.11535 2.06988 2.13645 2.07685 2.09599 2.11920 2.06799 2.10201 2.09059 2.09054 2.11477 2.11707 2.05135 2.10502 2.08935 2.08881 2.09300 2.09622 2.09397 2.11819 1.92736 2.23764 -1.13342 2.00781 0.76463 -2.37733 -3.08274 0.05849 0.00013 -3.14035 0.00478 -3.13658 -0.00413 -3.14080 3.12754 -0.00914 -3.12594 0.01605 0.02617 -3.11502 0.00862 3.14013 3.13936 -0.01231 3.13877 -0.00397 -0.00790 3.13254 0.00389 -3.14006 -3.13269 0.00654 3.12264 -0.01609 -0.01934 3.12512 -3.14139 0.00079 0.00131 -3.13969 0.00988 -3.13449 -3.13228 0.00654 -3.12166 0.02019 0.02052 -3.12081 -0.00266 3.14139 -3.13418 0.00987 0.00206 3.14110 -3.13726 0.00178 -0.00276 3.14139 3.13638 -0.00266</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">0.000111 0.000018 0.004083 0.000559</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">-7.663335e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 1 1 3 3 6 6 7 8 8 8 9 9 10 11 12 12 13 14 14 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">2 4 5 10 11 24 18 25 18 9 10 14 11 15 13 12 13 18 19 16 20 17 21 17 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.8696 1.6089 1.606 1.8664 1.379 0.9907 1.4111 0.994 1.2497 1.4488 1.4335 1.4304 1.4536 1.4318 1.3836 1.4161 1.4283 1.4898 1.0934 1.3968 1.0927 1.3963 1.0984 1.4257 1.0945 1.0943</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="41">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">2 2 2 4 4 5 11 18 9 9 10 8 8 11 1 1 8 3 3 9 11 11 13 10 10 12 8 8 16 9 9 17 14 14 17 15 15 16 6 6 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 1 1 1 1 1 3 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">4 5 10 5 10 10 24 25 10 14 14 11 15 15 8 13 13 9 12 12 13 18 18 12 19 19 16 20 20 17 21 21 17 22 22 16 23 23 7 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">104.0081 107.4692 97.3287 121.2674 113.3781 110.1575 112.3962 108.626 116.0024 119.3384 124.6565 119.812 118.5276 121.6598 120.7138 114.992 124.2943 121.065 117.7325 121.2024 118.5953 122.409 118.9956 120.0856 121.4245 118.4896 120.436 119.7855 119.7759 121.167 121.3022 117.5306 120.6083 119.7105 119.681 119.9206 120.1023 119.9769 121.3586 110.4309 128.2104</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="57">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">2 2 4 4 5 5 24 24 25 25 10 10 14 14 9 9 14 14 9 9 10 10 8 8 15 15 8 8 11 11 1 1 8 8 3 3 9 9 11 11 18 18 11 11 13 13 8 8 20 20 9 9 21 21 14 14 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 1 1 1 1 1 3 3 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">10 10 10 10 10 10 11 11 18 18 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 13 13 13 13 12 12 12 12 13 13 13 13 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="57">8 13 8 13 8 13 9 12 7 12 11 15 11 15 1 13 1 13 16 20 16 20 3 12 3 12 17 21 17 21 12 19 12 19 13 18 13 18 10 19 10 19 6 7 6 7 17 22 17 22 16 23 16 23 15 23 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="57">-64.9392 115.0406 43.8131 -136.2072 -176.6317 3.3481 -0.0712 -180.0211 0.2793 -179.7021 -0.2272 -179.9451 179.2055 -0.5124 -179.0987 0.9235 1.5026 -178.4752 0.4914 179.908 179.8715 -0.7119 179.8061 -0.2456 -0.485 179.4632 0.2109 -179.9351 -179.5016 0.3524 178.9047 -0.9201 -1.1164 179.0588 -179.9618 0.0686 0.0883 -179.8813 0.5659 -179.6042 -179.4633 0.3666 -178.7881 1.2322 1.2423 -178.7374 -0.1585 179.9809 -179.5751 0.5643 0.1218 179.9701 -179.7375 0.1108 -0.1526 179.9989 179.708</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.8006"
                                 y3="2.1424"
                                 z3="-0.0339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a2" x3="2.5118" y3="2.1356" z3="1.3827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.3917"
                                 y3="-2.0246"
                                 z3="0.0085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.8281"
                                 y3="1.7804"
                                 z3="-0.9856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.0738"
                                 y3="3.3914"
                                 z3="-0.0972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.3022"
                                 y3="1.8798"
                                 z3="-0.6085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.0517"
                                 y3="0.0606"
                                 z3="0.5298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.9735"
                                 y3="-0.5131"
                                 z3="-0.0264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.0434"
                                 y3="-1.4972"
                                 z3="-0.0162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.6152"
                                 y3="0.8449"
                                 z3="-0.0220">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.3887"
                                 y3="-1.0945"
                                 z3="-0.0020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.7266"
                                 y3="0.2591"
                                 z3="0.0021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.7265"
                                 y3="1.2269"
                                 z3="-0.0079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.3189"
                                 y3="-0.9157"
                                 z3="-0.0406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.3149"
                                 y3="-2.8551"
                                 z3="-0.0205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.6568"
                                 y3="-2.2694"
                                 z3="-0.0447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.6567"
                                 y3="-3.2372"
                                 z3="-0.0346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.1196"
                                 y3="0.6857"
                                 z3="0.0169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.0023"
                                 y3="2.2769"
                                 z3="0.0147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.1546"
                                 y3="-0.2293"
                                 z3="0.0084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.4223"
                                 y3="-3.6530"
                                 z3="-0.0295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.7010"
                                 y3="-2.5688"
                                 z3="-0.0436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.9210"
                                 y3="-4.2907"
                                 z3="-0.0387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.1062"
                                 y3="-2.8165"
                                 z3="0.4906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.2422"
                                 y3="2.1601"
                                 z3="-0.5932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 7 F 1 O 5 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">263.17810319999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H7FO5S/c12-18(16,17)9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,13-14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,14,15,13,8,9,12,10,11,18,2,3,6,7,4,5,1/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:25SFOO1O1OO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:s1;;s1;s1;;;;s8;s1s8;s3s9;s11;s10s12;s8;s9;s14;s15s16;s6s7s12;s13;s14;s15;s16;s17;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 1.585121 0.000000 5.911097 6.575713 0.000000 1.446559 2.415586 6.535486 0.000000 1.446460 2.415571 6.430701 2.542075 0.000000 5.141760 6.150846 4.056358 6.142692 4.657868 0.000000 6.237072 6.936324 2.715771 7.251607 6.144763 2.273096 0.000000 2.781336 3.371578 3.689230 3.101572 3.906430 4.934209 5.088332 0.000000 4.080115 4.656523 2.406922 4.464069 5.015287 4.730193 4.334896 1.415148 0.000000 1.757504 2.690015 4.156490 2.588554 2.588558 4.094023 4.764406 1.404479 2.432945 0.000000 4.544246 5.250223 1.367920 5.197492 5.118229 3.588284 2.951040 2.432819 1.404351 2.788779 0.000000 3.998657 4.836460 2.378589 4.902570 4.202785 2.341371 2.392480 2.808495 2.432712 2.414077 1.395144 0.000000 2.687945 3.639518 3.653137 3.727927 2.816756 2.724193 3.564594 2.432682 2.808454 1.395092 2.414009 1.391739 0.000000 3.101718 3.372451 4.839610 2.901942 4.483814 6.303499 6.470167 1.404418 2.432940 2.450031 3.712110 4.212843 3.723743 0.000000 5.213683 5.630491 2.831299 5.360546 6.292899 5.987356 5.279331 2.432849 1.404382 3.712167 2.449961 3.723772 4.212766 2.788851 0.000000 4.494127 4.632766 5.054712 4.161192 5.878206 7.283091 7.124810 2.432781 2.808591 3.723911 4.212871 5.060603 4.865407 1.395241 2.414151 0.000000 5.381524 5.622003 4.226322 5.239550 6.654474 7.148688 6.616635 2.808478 2.432751 4.212888 3.723800 4.865406 5.060489 2.414106 1.395216 1.391740 0.000000 5.131562 5.973298 2.806356 6.130131 4.991837 1.360273 1.233948 4.265262 3.772155 3.738394 2.483039 1.456934 2.453659 5.669662 4.932996 6.488698 6.181006 0.000000 2.806546 3.773631 4.520329 3.989872 2.358988 2.415700 3.804754 3.419002 3.894133 2.160620 3.393512 2.143895 1.085853 4.607182 5.298460 5.836213 6.121929 2.648562 0.000000 2.731312 2.809741 5.829627 2.265730 4.177361 6.820494 7.230952 2.199762 3.440259 2.757423 4.624960 4.905577 4.145325 1.082562 3.867759 2.100627 3.360508 6.340574 4.853957 0.000000 6.207090 6.641622 2.555713 6.403207 7.201838 6.264259 5.222661 3.436166 2.188885 4.616012 2.735070 4.123921 4.889420 3.873901 1.086365 3.375713 2.120178 5.109002 5.958361 4.951502 0.000000 5.080061 5.057658 6.117178 4.534849 6.513758 8.315886 8.206515 3.415473 3.894818 4.601736 5.299088 6.120290 5.831927 2.154750 3.398261 1.086276 2.150814 7.557514 6.753165 2.403023 4.263483 0.000000 6.434228 6.608082 4.872045 6.211095 7.728896 8.104416 7.411488 3.894633 3.415116 5.299036 4.601212 5.831580 6.119977 3.398375 2.154260 2.151067 1.086155 7.083452 7.189013 4.244874 2.428539 2.476563 0.000000 6.334736 6.829719 0.970070 6.903475 6.999709 4.969273 3.473357 3.880399 2.500508 4.590711 1.929442 3.137203 4.301297 4.845279 2.474760 4.824110 3.822596 3.676517 5.233335 5.882358 1.950835 5.836977 4.321084 0.000000 6.068654 7.037137 4.614987 7.091353 5.479231 0.981021 2.388581 5.888190 5.598097 5.064618 4.368570 3.208805 3.684235 7.267320 6.800542 8.216905 8.014980 1.950976 3.298505 7.796397 6.978648 9.260615 8.938978 5.523012 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4905569 0.3545252 0.2169209</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.794928"
                                 y3="0.236958"
                                 z3="-0.041883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.759461"
                                 y3="1.219547"
                                 z3="-0.090122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.378682"
                                 y3="-0.945349"
                                 z3="-0.018428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.345513"
                                 y3="-2.916715"
                                 z3="0.073575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.709521"
                                 y3="-2.301077"
                                 z3="0.042707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.689292"
                                 y3="-3.295976"
                                 z3="0.08751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.215905"
                                 y3="0.684515"
                                 z3="-0.044924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.043122"
                                 y3="2.275047"
                                 z3="-0.121824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.171548"
                                 y3="-0.194627"
                                 z3="-0.059274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.407777"
                                 y3="-3.715058"
                                 z3="0.113875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.761573"
                                 y3="-2.602536"
                                 z3="0.058662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.960163"
                                 y3="-4.355105"
                                 z3="0.135253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.100701"
                                 y3="-2.99268"
                                 z3="0.085685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.246008"
                                 y3="2.360235"
                                 z3="-0.122335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 7 F 1 O 5 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">263.17810319999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H7FO5S/c12-18(16,17)9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,13-14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,14,15,13,8,9,12,10,11,18,2,3,6,7,4,5,1/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:25SFOO1O1OO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:s1;;s1;s1;;;;s8;s1s8;s3s9;s11;s10s12;s8;s9;s14;s15s16;s6s7s12;s13;s14;s15;s16;s17;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 1.869609 0.000000 6.040447 6.602802 0.000000 1.608905 2.745951 6.884323 0.000000 1.606035 2.806695 6.686555 2.801828 0.000000 5.092119 6.090603 4.244137 6.387216 4.596841 0.000000 6.454943 7.264976 2.727840 7.612804 6.431170 2.321225 0.000000 2.876030 3.327222 3.777704 3.398715 4.175764 5.037055 5.282132 0.000000 4.192943 4.617779 2.466443 4.787008 5.290555 4.876510 4.478812 1.448777 0.000000 1.866416 2.805209 4.178587 2.907774 2.851098 4.058328 4.890661 1.433518 2.444371 0.000000 4.663437 5.281986 1.379011 5.535936 5.373976 3.722035 3.029378 2.511150 1.453601 2.800047 0.000000 4.112293 4.949854 2.392570 5.228880 4.430006 2.382907 2.466656 2.907852 2.500202 2.436319 1.416079 0.000000 2.753168 3.770009 3.693137 3.996460 3.016173 2.675860 3.702762 2.490868 2.852763 1.383603 2.445682 1.428285 0.000000 3.228899 3.285499 4.951147 3.199526 4.779090 6.430893 6.691065 1.430421 2.485122 2.536370 3.813243 4.337905 3.813117 0.000000 5.351872 5.556805 2.916942 5.694504 6.597352 6.191163 5.431748 2.475929 1.431768 3.755951 2.519459 3.813196 4.284440 2.833465 0.000000 4.623985 4.509166 5.158902 4.446693 6.174751 7.436718 7.322332 2.453906 2.848506 3.795086 4.302000 5.170961 4.944318 1.396850 2.443051 0.000000 5.530814 5.520840 4.313061 5.565045 6.970731 7.338440 6.782230 2.847408 2.463552 4.278487 3.798156 4.963683 5.139834 2.451923 1.396344 1.425727 0.000000 5.250480 6.133737 2.856507 6.453561 5.181837 1.411061 1.249680 4.396981 3.880988 3.786787 2.546796 1.489796 2.514442 5.827226 5.066221 6.635670 6.318449 0.000000 2.845296 3.977406 4.562864 4.205710 2.489834 2.253465 3.942859 3.479672 3.946144 2.165047 3.429785 2.173801 1.093411 4.700041 5.377813 5.920330 6.208558 2.693825 0.000000 2.785552 2.721665 5.919498 2.449608 4.388837 6.853438 7.421744 2.189246 3.476844 2.797951 4.696190 4.985223 4.177760 1.092653 3.926052 2.158935 3.440493 6.447686 4.885350 0.000000 6.346272 6.568617 2.622159 6.745917 7.500931 6.486408 5.331353 3.485630 2.211446 4.652153 2.781490 4.191286 4.951325 3.931048 1.098372 3.423734 2.138697 5.221785 6.028314 5.023443 0.000000 5.218105 4.931954 6.228822 4.791929 6.813884 8.472192 8.416097 3.444709 3.942983 4.690273 5.396483 6.240796 5.922010 2.159768 3.430510 1.094507 2.185415 7.713665 6.848977 2.481947 4.315581 0.000000 6.591806 6.497306 4.965085 6.533995 8.053358 8.317403 7.573835 3.941637 3.454286 5.372648 4.680613 5.934571 6.206762 3.438781 2.163300 2.188409 1.094261 7.226473 7.283181 4.337612 2.453010 2.514447 0.000000 6.522279 6.966193 0.990655 7.223281 7.342294 5.225336 3.669263 3.966132 2.528057 4.664495 1.980928 3.246587 4.424102 4.926182 2.447422 4.859876 3.802109 3.844801 5.376846 5.970487 1.840819 5.875304 4.283605 0.000000 6.048721 7.026617 4.780348 7.342241 5.437794 0.994023 2.382162 5.999752 5.740015 5.051580 4.486800 3.243852 3.668544 7.404337 6.997617 8.374632 8.201496 1.968539 3.204020 7.845473 7.190062 9.422485 9.147607 5.770555 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4586189 0.3361360 0.2046225</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= 197 197 197 197 197 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="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= 8001 NPrTT= 41439 LenC2= 7080 LenP2D= 23330.</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= 202 RedAO= T EigKep= 1.94D-04 NBF= 202</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</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= 196 196 196 196 196 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">-1295.38853079073</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.74366429687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.644866493854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.47477763486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.731113337985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.88045933027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.405681695412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.92617675346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045717423186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.01483559938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.088658845925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.01810381573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003268216346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.01915617416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001052358431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.01928598611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000129811951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.01930670503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020718920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.01931198826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005283233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.01931258545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000597192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.01919779618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000114789271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.01919792104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000124858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.01919782752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000093525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.01919814129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000313777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.01919815355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.01919815448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.01919815466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.01919815462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.01919815461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</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">-1296.01919815</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.293457983974e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.022276909431e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.946848139504e+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=214522804.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143436 IEndB=      143436 NGot=   939524096 MDV=   729183905</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   729183905 LenY=   729142660</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=  20503 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">-2.52863128e-01 -2.18790217e+00 3.07684352e-01</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 9 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.076283057 -0.072417540 -0.014810856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.057736583 -0.006145138 0.123470591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014055168 0.005866529 -0.005630803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.129853141 -0.033517472 -0.114297636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.081145798 0.151757406 -0.007448533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009984728 0.026454330 -0.015370655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025346624 -0.012285663 0.012555406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017921511 0.005181222 -0.000851337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004537359 -0.006204988 -0.001142530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044857671 -0.007346122 0.011934374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014377399 0.007460617 0.007177818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003399971 -0.005678052 -0.008534917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022949935 0.010339229 0.000829238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023893800 -0.018799826 0.006260276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010616026 -0.018701212 -0.000360009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011508446 0.014654100 0.000549397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016503598 -0.016688156 -0.000218125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002987146 -0.010336291 0.005016000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001100033 0.004872914 -0.001313931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000193931 0.008954077 -0.003143228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006434225 -0.003232053 -0.001228236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005655395 -0.000698823 -0.000170357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000534739 -0.005951118 -0.000193326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001553134 -0.019214533 0.005129921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010448038 0.001676563 0.001791460</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.151757406</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.036472570</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.11619810549</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.11620650215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008396662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.11620528077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001221377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.11620654770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001266931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.11620662872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000081014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.11620664271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.11620664553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.11620664568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.11620664568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.11620664574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</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">-1296.11620665</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.291047937534e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.913306513832e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.894337349210e+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=214522804.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143436 IEndB=      143436 NGot=   939524096 MDV=   729183905</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   729183905 LenY=   729142660</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=  20503 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="202">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202</array>
                     <array dataType="xsd:string" dictRef="x:label" size="202">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="202">-88.342522 -24.257627 -18.845227 -18.822176 -18.812956 -18.811227 -18.779733 -10.057075 -10.034478 -9.992644 -9.981407 -9.976590 -9.969885 -9.966151 -9.961762 -9.953052 -9.950339 -9.947684 -7.933035 -5.952907 -5.951385 -5.950212 -1.059416 -1.034465 -1.027147 -0.998269 -0.948915 -0.929914 -0.852761 -0.805912 -0.765110 -0.735806 -0.718809 -0.668965 -0.648228 -0.618839 -0.592519 -0.569465 -0.552572 -0.519290 -0.499733 -0.492146 -0.469880 -0.463008 -0.447203 -0.441168 -0.433791 -0.432127 -0.430448 -0.416598 -0.402508 -0.401107 -0.370624 -0.367089 -0.357599 -0.354918 -0.346778 -0.340437 -0.327511 -0.321602 -0.309519 -0.290017 -0.288620 -0.286377 -0.280843 -0.274786 -0.273716 -0.243743 -0.238901 -0.155735 -0.127619 -0.108292 -0.093058 -0.055138 -0.040927 -0.014562 -0.013432 0.002374 0.026744 0.028444 0.071301 0.088361 0.097720 0.102386 0.120392 0.128789 0.147401 0.152425 0.162397 0.182296 0.191695 0.194021 0.201353 0.208955 0.216920 0.225432 0.245995 0.248278 0.255642 0.270480 0.288736 0.293424 0.298229 0.316805 0.320095 0.322364 0.330065 0.339290 0.345353 0.347785 0.356162 0.361037 0.366038 0.377582 0.390043 0.391486 0.401034 0.417787 0.420315 0.428431 0.442627 0.458594 0.462868 0.467686 0.499862 0.511164 0.520707 0.536394 0.547360 0.552117 0.560223 0.584534 0.592599 0.605550 0.615007 0.627525 0.641131 0.653112 0.669660 0.697560 0.722215 0.727444 0.734181 0.746961 0.751732 0.766678 0.783836 0.785413 0.789867 0.802389 0.832285 0.849706 0.863318 0.886619 0.905613 0.917716 0.919982 0.947025 0.971714 1.004120 1.014441 1.022407 1.046280 1.075942 1.090355 1.119116 1.134227 1.146762 1.173607 1.196506 1.225335 1.284478 1.348262 1.390946 1.415267 1.471194 1.582112 1.678720 1.709569 1.759581 4.984379 5.036713 5.090659 7.311065 22.191825 22.423262 22.478309 22.529146 22.552504 22.575416 22.634702 22.658501 22.690685 22.730625 22.753944 41.387159 41.412236 41.445369 41.473883 41.531025 52.851850 191.545027</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="202">121.098284 37.171916 29.115646 29.116291 29.117496 29.117986 29.116744 15.956822 15.955213 15.951246 15.953441 15.953079 15.953167 15.952551 15.954334 15.955333 15.955170 15.953683 18.407985 17.469596 17.476920 17.477701 3.329558 2.531522 2.549708 3.195292 2.856061 2.882219 1.567043 1.557988 1.864771 1.660270 1.772550 2.455732 1.780422 1.656818 1.719159 2.099657 1.396695 1.764130 1.842700 1.592794 2.380617 1.652388 1.798818 1.881563 1.510508 1.336638 2.002463 2.203950 1.605977 1.484670 1.527244 1.863471 1.506549 2.265612 1.993804 1.346516 2.922587 2.902639 2.631993 2.167159 2.401599 1.874896 2.213755 2.339688 1.331270 2.545760 1.576144 3.481083 1.922553 1.852762 2.612189 1.855967 2.148211 2.932004 1.745499 2.896823 1.940107 1.651096 1.487565 1.659144 2.036068 1.699184 1.433682 2.264997 1.828856 1.610609 1.862145 1.407177 1.290568 1.640954 2.059794 1.562970 1.273904 1.739645 1.380123 1.267378 1.789982 1.478076 1.322460 2.058368 2.201117 1.624232 1.569993 1.839754 1.601028 1.652276 1.519377 2.491403 2.081968 2.184615 1.589218 2.121184 2.094046 2.033621 1.997437 1.979498 2.308383 1.574837 2.289779 2.439100 1.766748 2.463183 2.447856 2.468882 2.971836 1.749692 2.139799 2.324529 2.416728 2.663586 3.365769 2.704302 2.612206 2.470536 2.678208 2.714993 2.624160 2.593018 2.605675 2.241507 2.610120 2.576239 2.601474 2.561784 2.470559 2.574494 2.520330 2.849230 2.915412 2.851996 2.981165 2.979699 3.066035 2.983660 3.249429 3.001519 3.049101 3.060630 3.028080 2.985671 3.029941 3.011541 2.981124 2.971319 2.860815 2.943974 3.042605 3.305110 2.872762 3.142096 4.715557 2.954561 3.862442 3.914284 4.855008 5.149865 5.185391 5.552379 13.795869 13.872976 13.877620 29.716142 57.412396 57.406862 57.403318 57.399667 57.407901 57.409335 57.402390 57.399930 57.398389 57.390812 57.382056 105.855863 105.852092 105.852769 105.846513 105.841382 135.458082 495.352784</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.291047937534D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3194.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jun  9 08:44:11 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 F O O O O O C C C C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">1.228607 -0.308246 -0.352697 -0.516725 -0.524084 -0.416007 -0.208543 0.659952 0.334766 -0.596847 -0.076977 0.235088 -0.346669 -0.370811 -0.401340 -0.268636 -0.258507 0.093662 0.325357 0.289087 0.217117 0.250618 0.247404 0.370564 0.393868</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-18.81123 -18.77973 -10.05708 -10.03448 -9.99264 -9.98141 -9.97659 -9.96989 -9.96615 -9.96176 -9.95305 -9.95034 -9.94768 -7.93303 -5.95291 -5.95139 -5.95021 -1.05942 -1.03446 -1.02715 -0.99827 -0.94892 -0.92991 -0.85276 -0.80591 -0.76511 -0.73581 -0.71881 -0.66896 -0.64823 -0.61884 -0.59252 -0.56946 -0.55257 -0.51929 -0.49973 -0.49215 -0.46988 -0.46301 -0.44720 -0.44117 -0.43379 -0.43213 -0.43045 -0.41660 -0.40251 -0.40111 -0.37062 -0.36709 -0.35760 -0.35492 -0.34678 -0.34044 -0.32751 -0.32160 -0.30952 -0.29002 -0.28862 -0.28638 -0.28084 -0.27479 -0.27372 -0.24374 -0.23890</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="133">-0.15573 -0.12762 -0.10829 -0.09306 -0.05514 -0.04093 -0.01456 -0.01343 0.00237 0.02674 0.02844 0.07130 0.08836 0.09772 0.10239 0.12039 0.12879 0.14740 0.15242 0.16240 0.18230 0.19169 0.19402 0.20135 0.20895 0.21692 0.22543 0.24600 0.24828 0.25564 0.27048 0.28874 0.29342 0.29823 0.31680 0.32010 0.32236 0.33007 0.33929 0.34535 0.34778 0.35616 0.36104 0.36604 0.37758 0.39004 0.39149 0.40103 0.41779 0.42032 0.42843 0.44263 0.45859 0.46287 0.46769 0.49986 0.51116 0.52071 0.53639 0.54736 0.55212 0.56022 0.58453 0.59260 0.60555 0.61501 0.62753 0.64113 0.65311 0.66966 0.69756 0.72222 0.72744 0.73418 0.74696 0.75173 0.76668 0.78384 0.78541 0.78987 0.80239 0.83229 0.84971 0.86332 0.88662 0.90561 0.91772 0.91998 0.94702 0.97171 1.00412 1.01444 1.02241 1.04628 1.07594 1.09036 1.11912 1.13423 1.14676 1.17361 1.19651 1.22534 1.28448 1.34826 1.39095 1.41527 1.47119 1.58211 1.67872 1.70957 1.75958 4.98438 5.03671 5.09066 7.31107 22.19183 22.42326 22.47831 22.52915 22.55250 22.57542 22.63470 22.65850 22.69068 22.73062 22.75394 41.38716 41.41224 41.44537 41.47388 41.53103 52.85185 191.54503</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="202">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                        </list>
                     </module>
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                     </module>
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               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">S F O O O O O C C C C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">1.056462 -0.340759 -0.338288 -0.472714 -0.472688 -0.452503 -0.203105 0.628010 0.308133 -0.411964 -0.085403 0.165421 -0.339948 -0.383074 -0.346721 -0.240788 -0.266875 0.111985 0.341765 0.294521 0.190715 0.248310 0.245751 0.368940 0.394817</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.75335721e-01 -2.63688151e+00 -1.21879932e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">6.8174</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-20.7616 0.7208 -1.3318</array>
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                  </list>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.304E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.211E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-5.316805,8.4881821,-3.1713771,-15.4357609,0.5358848,-0.9901869</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H7F1O5S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4753357 -2.6368815 -0.1218799</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="1.80077662"
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                        <array dataType="xsd:double" id="a1.0" size="3">-0.000024138 0.000057275 -0.000164944</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000031313 -0.000010337 0.000093297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000010664 0.000006163 -0.000017510</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000089383 0.000018569 0.000066899</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.4" size="3">0.000046735 -0.000083547 0.000005591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000017314 -0.000002029 0.000005822</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000011053 -0.000011680 -0.000000093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000022557 -0.000029429 0.000000026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000033540 0.000029182 -0.000004114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000010134 0.000055199 0.000001124</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.10" size="3">-0.000020296 0.000008580 -0.000013449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000001380 -0.000015287 0.000010632</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000002366 -0.000021691 -0.000001793</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000026630 -0.000028368 -0.000006314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000026096 -0.000023487 0.000003958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000618 0.000028643 -0.000007394</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.16" size="3">-0.000022565 -0.000002049 -0.000002140</array>
                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000006301 -0.000004604 0.000004808</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="2.58396783"
                        y3="1.97047724"
                        z3="1.48167733"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.44391792"
                        y3="-2.06394991"
                        z3="0.05312452"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.00015932"
                        y3="1.94892844"
                        z3="-1.23246467"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.03893116"
                        y3="3.63984267"
                        z3="-0.1625902"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.2890751"
                        y3="2.09127781"
                        z3="-0.12711802"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-4.24773066"
                        y3="-0.01801443"
                        z3="0.01413549"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.00885278"
                        y3="-0.5340268"
                        z3="-0.04045146"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.0346188"
                        y3="-1.53769896"
                        z3="0.01212335"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.56774369"
                        y3="0.82865635"
                        z3="-0.09955013"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.42997921"
                        y3="-1.13038372"
                        z3="0.00781687"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.79492786"
                        y3="0.23695771"
                        z3="-0.04188309"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.75946149"
                        y3="1.2195469"
                        z3="-0.09012208"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.37868181"
                        y3="-0.94534941"
                        z3="-0.01842804"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.34551263"
                        y3="-2.91671483"
                        z3="0.07357531"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.70952132"
                        y3="-2.30107707"
                        z3="0.04270658"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.68929194"
                        y3="-3.2959755"
                        z3="0.08751009"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.21590486"
                        y3="0.68451464"
                        z3="-0.04492384"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.04312158"
                        y3="2.27504693"
                        z3="-0.12182408"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.17154816"
                        y3="-0.19462709"
                        z3="-0.05927441"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.40777694"
                        y3="-3.71505791"
                        z3="0.11387497"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.76157326"
                        y3="-2.60253565"
                        z3="0.05866198"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.96016306"
                        y3="-4.35510548"
                        z3="0.13525278"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.10070068"
                        y3="-2.99267955"
                        z3="0.08568525"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.24600849"
                        y3="2.36023478"
                        z3="-0.12233477"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">263.17810319999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H7FO5S/c12-18(16,17)9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,13-14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,14,15,13,8,9,12,10,11,18,2,3,6,7,4,5,1/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:25SFOO1O1OO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:s1;;s1;s1;;;;s8;s1s8;s3s9;s11;s10s12;s8;s9;s14;s15s16;s6s7s12;s13;s14;s15;s16;s17;s3;s6;/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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000070046</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Jun-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(C11H7FO5S)]</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="1.80078"
                        y3="2.22641"
                        z3="-0.19658"/>
                  <atom elementType="F"
                        id="a2"
                        x3="2.58397"
                        y3="1.97048"
                        z3="1.48168"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.44392"
                        y3="-2.06395"
                        z3="0.05313"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.00016"
                        y3="1.94893"
                        z3="-1.23247"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.03893"
                        y3="3.63984"
                        z3="-0.16259"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.28907"
                        y3="2.09128"
                        z3="-0.12712"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-4.24773"
                        y3="-0.01801"
                        z3="0.01414"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.00885"
                        y3="-0.53403"
                        z3="-0.04045"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.03462"
                        y3="-1.5377"
                        z3="0.01212"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.56774"
                        y3="0.82866"
                        z3="-0.09955"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.42998"
                        y3="-1.13038"
                        z3="0.00782"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.79493"
                        y3="0.23696"
                        z3="-0.04188"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.75946"
                        y3="1.21955"
                        z3="-0.09012"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.37868"
                        y3="-0.94535"
                        z3="-0.01843"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.34551"
                        y3="-2.91672"
                        z3="0.07358"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.70952"
                        y3="-2.30108"
                        z3="0.04271"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.68929"
                        y3="-3.29598"
                        z3="0.08751"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.21591"
                        y3="0.68452"
                        z3="-0.04492"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.04312"
                        y3="2.27505"
                        z3="-0.12182"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.17155"
                        y3="-0.19463"
                        z3="-0.05927"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.40778"
                        y3="-3.71506"
                        z3="0.11388"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.76157"
                        y3="-2.60254"
                        z3="0.05866"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.96016"
                        y3="-4.35511"
                        z3="0.13525"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.1007"
                        y3="-2.99268"
                        z3="0.08569"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.24601"
                        y3="2.36024"
                        z3="-0.12234"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
               </bondArray>
               <formula concise="C 11 H 7 F 1 O 5 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">263.17810319999984</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/C11H7FO5S/c12-18(16,17)9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,13-14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,14,15,13,8,9,12,10,11,18,2,3,6,7,4,5,1/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:25SFOO1O1OO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:s1;;s1;s1;;;;s8;s1s8;s3s9;s11;s10s12;s8;s9;s14;s15s16;s6s7s12;s13;s14;s15;s16;s17;s3;s6;/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-395.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=000070046-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000070046</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 19 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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">0.000162 0.000055 0.031340 0.008809</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">-3.574718e-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">1431.8049791109</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">202</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">472</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">202</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">69</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">69</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="1.800777"
                                 y3="2.226413"
                                 z3="-0.19658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="2.583968"
                                 y3="1.970477"
                                 z3="1.481677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.443918"
                                 y3="-2.06395"
                                 z3="0.053125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.000159"
                                 y3="1.948928"
                                 z3="-1.232465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.038931"
                                 y3="3.639843"
                                 z3="-0.16259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.289075"
                                 y3="2.091278"
                                 z3="-0.127118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.247731"
                                 y3="-0.018014"
                                 z3="0.014135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.008853"
                                 y3="-0.534027"
                                 z3="-0.040451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.034619"
                                 y3="-1.537699"
                                 z3="0.012123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.567744"
                                 y3="0.828656"
                                 z3="-0.09955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.429979"
                                 y3="-1.130384"
                                 z3="0.007817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.794928"
                                 y3="0.236958"
                                 z3="-0.041883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.759461"
                                 y3="1.219547"
                                 z3="-0.090122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.378682"
                                 y3="-0.945349"
                                 z3="-0.018428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.345513"
                                 y3="-2.916715"
                                 z3="0.073575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.709521"
                                 y3="-2.301077"
                                 z3="0.042707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.689292"
                                 y3="-3.295976"
                                 z3="0.08751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.215905"
                                 y3="0.684515"
                                 z3="-0.044924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.043122"
                                 y3="2.275047"
                                 z3="-0.121824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.171548"
                                 y3="-0.194627"
                                 z3="-0.059274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.407777"
                                 y3="-3.715058"
                                 z3="0.113875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.761573"
                                 y3="-2.602536"
                                 z3="0.058662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.960163"
                                 y3="-4.355105"
                                 z3="0.135253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.100701"
                                 y3="-2.99268"
                                 z3="0.085685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.246008"
                                 y3="2.360235"
                                 z3="-0.122335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 7 F 1 O 5 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">263.17810319999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H7FO5S/c12-18(16,17)9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,13-14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,14,15,13,8,9,12,10,11,18,2,3,6,7,4,5,1/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:25SFOO1O1OO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:s1;;s1;s1;;;;s8;s1s8;s3s9;s11;s10s12;s8;s9;s14;s15s16;s6s7s12;s13;s14;s15;s16;s17;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 1.869609 0.000000 6.040447 6.602802 0.000000 1.608904 2.745951 6.884323 0.000000 1.606035 2.806695 6.686556 2.801828 0.000000 5.092119 6.090603 4.244137 6.387215 4.596841 0.000000 6.454944 7.264977 2.727841 7.612804 6.431170 2.321225 0.000000 2.876030 3.327221 3.777704 3.398715 4.175765 5.037055 5.282133 0.000000 4.192943 4.617779 2.466443 4.787008 5.290555 4.876510 4.478812 1.448777 0.000000 1.866416 2.805208 4.178587 2.907774 2.851099 4.058328 4.890662 1.433518 2.444371 0.000000 4.663437 5.281986 1.379011 5.535936 5.373976 3.722036 3.029378 2.511150 1.453600 2.800047 0.000000 4.112293 4.949854 2.392570 5.228880 4.430006 2.382906 2.466656 2.907853 2.500202 2.436319 1.416080 0.000000 2.753167 3.770009 3.693138 3.996459 3.016173 2.675861 3.702763 2.490868 2.852763 1.383603 2.445682 1.428286 0.000000 3.228899 3.285498 4.951147 3.199525 4.779090 6.430893 6.691066 1.430420 2.485122 2.536370 3.813243 4.337905 3.813116 0.000000 5.351873 5.556805 2.916942 5.694503 6.597352 6.191163 5.431748 2.475929 1.431769 3.755950 2.519459 3.813197 4.284440 2.833465 0.000000 4.623985 4.509165 5.158902 4.446693 6.174751 7.436718 7.322332 2.453906 2.848506 3.795086 4.301999 5.170961 4.944317 1.396850 2.443051 0.000000 5.530815 5.520840 4.313061 5.565045 6.970732 7.338440 6.782231 2.847408 2.463552 4.278487 3.798156 4.963684 5.139834 2.451923 1.396343 1.425727 0.000000 5.250481 6.133737 2.856508 6.453561 5.181837 1.411061 1.249680 4.396981 3.880988 3.786788 2.546796 1.489796 2.514442 5.827226 5.066221 6.635670 6.318450 0.000000 2.845297 3.977406 4.562864 4.205710 2.489834 2.253465 3.942858 3.479672 3.946144 2.165048 3.429785 2.173801 1.093412 4.700041 5.377814 5.920330 6.208559 2.693825 0.000000 2.785552 2.721664 5.919498 2.449608 4.388837 6.853438 7.421744 2.189246 3.476844 2.797950 4.696189 4.985223 4.177759 1.092652 3.926052 2.158935 3.440493 6.447686 4.885350 0.000000 6.346272 6.568617 2.622159 6.745917 7.500931 6.486408 5.331353 3.485630 2.211446 4.652153 2.781490 4.191286 4.951325 3.931049 1.098372 3.423734 2.138697 5.221785 6.028314 5.023443 0.000000 5.218105 4.931954 6.228822 4.791929 6.813885 8.472192 8.416097 3.444709 3.942983 4.690272 5.396483 6.240796 5.922010 2.159768 3.430510 1.094507 2.185415 7.713665 6.848977 2.481948 4.315580 0.000000 6.591805 6.497305 4.965085 6.533994 8.053358 8.317403 7.573835 3.941637 3.454286 5.372648 4.680612 5.934571 6.206762 3.438781 2.163299 2.188409 1.094260 7.226473 7.283181 4.337611 2.453010 2.514447 0.000000 6.522280 6.966193 0.990655 7.223281 7.342295 5.225337 3.669264 3.966133 2.528058 4.664496 1.980929 3.246588 4.424103 4.926183 2.447423 4.859876 3.802110 3.844802 5.376847 5.970488 1.840819 5.875304 4.283605 0.000000 6.048721 7.026616 4.780348 7.342241 5.437793 0.994023 2.382162 5.999752 5.740014 5.051580 4.486801 3.243851 3.668544 7.404337 6.997617 8.374631 8.201496 1.968538 3.204019 7.845472 7.190062 9.422484 9.147606 5.770556 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H7FO5S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-2.148002"
                                 y3="-1.513704"
                                 z3="-0.138278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-2.839756"
                                 y3="-1.021516"
                                 z3="1.527455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.044015"
                                 y3="1.569197"
                                 z3="0.021983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.238966"
                                 y3="-0.97087"
                                 z3="-1.18885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.7684"
                                 y3="-3.072329"
                                 z3="-0.061223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.810582"
                                 y3="-2.668057"
                                 z3="-0.040355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.271672"
                                 y3="-0.866619"
                                 z3="0.049792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.683518"
                                 y3="0.960035"
                                 z3="-0.051943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.579921"
                                 y3="1.66831"
                                 z3="-0.019972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.601457"
                                 y3="-0.471001"
                                 z3="-0.07134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.826885"
                                 y3="0.921456"
                                 z3="-0.004436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.834091"
                                 y3="-0.494568"
                                 z3="-0.014793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.583732"
                                 y3="-1.184357"
                                 z3="-0.042951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.904756"
                                 y3="1.704801"
                                 z3="-0.049716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.560987"
                                 y3="3.099789"
                                 z3="0.001721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.88189"
                                 y3="3.101286"
                                 z3="-0.027398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.643162"
                                 y3="3.806738"
                                 z3="-0.003104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.095663"
                                 y3="-1.286783"
                                 z3="0.003259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.59118"
                                 y3="-2.277743"
                                 z3="-0.044273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.861751"
                                 y3="1.178115"
                                 z3="-0.075228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.491737"
                                 y3="3.682522"
                                 z3="0.025149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.823474"
                                 y3="3.659284"
                                 z3="-0.026255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.637306"
                                 y3="4.900845"
                                 z3="0.014235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.946884"
                                 y3="2.555065"
                                 z3="0.027219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.668377"
                                 y3="-3.169995"
                                 z3="-0.022249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 7 F 1 O 5 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">263.17810319999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H7FO5S/c12-18(16,17)9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,13-14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,14,15,13,8,9,12,10,11,18,2,3,6,7,4,5,1/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:25SFOO1O1OO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:s1;;s1;s1;;;;s8;s1s8;s3s9;s11;s10s12;s8;s9;s14;s15s16;s6s7s12;s13;s14;s15;s16;s17;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4586189 0.3361360 0.2046225</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= 8001 NPrTT= 41439 LenC2= 7080 LenP2D= 23330.</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= 202 RedAO= T EigKep= 1.94D-04 NBF= 202</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</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= 196 196 196 196 196 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">-1295.43892738404</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1294.60081249867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.838114885367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.16643529390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.565622795227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1293.45540264997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.711032643924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.72926092958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.273858279611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.94998328206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.220722352473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.08585999890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.135876716847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.09641180513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010551806226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.10772083668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011309031550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.11577378858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008052951906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.11606193810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000288149518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.11609613025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034192150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.11610404027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007910015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.11610536994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001329676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.11613328193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027911983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.11613290389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000378035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.11613346665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000562759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.11613352040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.11613376549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000245091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.11613376990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.11613377093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.11613377105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.11613377107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.11613377104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000024</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">-1296.11613377</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.291048111612e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.913306893832e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.894337669337e+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=214523132.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143764 IEndB=      143764 NGot=   939524096 MDV=   729183577</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   729183577 LenY=   729142332</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=  20503 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= 939523640 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=214387056.</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= 20503 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= 1.18D-14 1.28D-09 XBig12= 7.49D+02 1.32D+01.</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= 1.18D-14 1.28D-09 XBig12= 3.26D+02 4.61D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 2 Test12= 1.18D-14 1.28D-09 XBig12= 1.81D+00 3.01D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 3 Test12= 1.18D-14 1.28D-09 XBig12= 2.10D-03 7.12D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 4 Test12= 1.18D-14 1.28D-09 XBig12= 8.28D-07 7.96D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">21 vectors produced by pass 5 Test12= 1.18D-14 1.28D-09 XBig12= 1.18D-10 1.09D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.18D-14 1.28D-09 XBig12= 2.43D-14 3.53D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 396 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 172.44 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">219.508 -14.156 223.013 4.889 1.175 74.792</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">513.506 -38.889 517.318 23.898 -2.699 165.812</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">PT1570.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jun  9 08:51:56 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <array dataType="xsd:double" dictRef="g:alphavirt" size="133">-0.15573 -0.12762 -0.10829 -0.09305 -0.05514 -0.04092 -0.01456 -0.01343 0.00238 0.02675 0.02845 0.07133 0.08838 0.09772 0.10241 0.12040 0.12879 0.14741 0.15243 0.16240 0.18230 0.19170 0.19403 0.20140 0.20896 0.21704 0.22544 0.24604 0.24835 0.25563 0.27054 0.28877 0.29345 0.29826 0.31681 0.32011 0.32238 0.33012 0.33934 0.34541 0.34777 0.35616 0.36108 0.36606 0.37760 0.39004 0.39147 0.40104 0.41778 0.42031 0.42841 0.44262 0.45860 0.46281 0.46769 0.49985 0.51117 0.52070 0.53638 0.54733 0.55210 0.56019 0.58453 0.59260 0.60552 0.61500 0.62751 0.64113 0.65311 0.66966 0.69757 0.72223 0.72740 0.73416 0.74696 0.75172 0.76667 0.78382 0.78542 0.78987 0.80238 0.83227 0.84973 0.86331 0.88661 0.90562 0.91776 0.92001 0.94713 0.97178 1.00415 1.01446 1.02244 1.04631 1.07598 1.09041 1.11908 1.13424 1.14677 1.17365 1.19651 1.22533 1.28450 1.34828 1.39094 1.41527 1.47119 1.58212 1.67868 1.70958 1.75959 4.98424 5.03666 5.09059 7.31101 22.19183 22.42327 22.47831 22.52916 22.55251 22.57543 22.63471 22.65851 22.69069 22.73064 22.75395 41.38715 41.41224 41.44537 41.47388 41.53102 52.85186 191.54501</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 F O O O O O C C C C C C C C C C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="25">1.056498 -0.340780 -0.338293 -0.472725 -0.472707 -0.452491 -0.203121 0.627874 0.308287 -0.411661 -0.085527 0.165248 -0.339937 -0.383057 -0.346711 -0.240775 -0.266918 0.112027 0.341745 0.294546 0.190685 0.248291 0.245751 0.368947 0.394804</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">S F O O O O O C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">1.056498 -0.340780 0.030653 -0.472725 -0.472707 -0.057687 -0.203121 0.627874 0.308287 -0.411661 -0.085527 0.165248 0.001808 -0.088511 -0.156026 0.007516 -0.021167 0.112027</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">1.12682228e+00 2.42663740e+00 -1.90159894e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.19508445e+02 -1.41564677e+01 2.23012616e+02 4.88910195e+00 1.17517386e+00 7.47922191e+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">-6.3056 -2.4696 -0.0023 -0.0017 0.0018 5.8277 31.5565 38.9783 54.8353</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">31.5551 38.9663 54.8302 83.4290 104.9262 119.5594 159.4238 188.5287 208.8989 220.3043 233.2447 274.0708 304.8293 316.0880 341.8417 347.7921 379.3185 387.1543 421.9539 431.8092 476.8273 479.1210 534.1749 559.0295 584.7040 586.0082 590.0193 631.5116 655.4262 708.1305 713.3717 746.3160 759.0757 812.3728 843.7852 853.2812 877.6361 890.6683 952.7102 955.6817 988.7356 998.5691 1013.6870 1046.6729 1092.7411 1137.5491 1172.3631 1195.1874 1205.1121 1269.3417 1288.8157 1304.8589 1339.3017 1392.3519 1419.5908 1442.3463 1454.4268 1508.9924 1576.5997 1597.7873 1626.1902 1655.1757 3097.6652 3151.3874 3168.6154 3175.0960 3183.4659 3541.0550 3554.4788</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="69">12.4357 14.0500 6.4882 6.2673 4.0455 9.1704 9.4780 9.3676 11.2605 4.8099 11.0603 12.2652 12.5176 8.2748 4.8217 1.6522 7.7851 8.3880 9.1960 2.3065 7.1672 3.1079 13.4565 5.7435 1.8670 2.9943 2.8329 6.4700 3.8541 7.0590 6.1996 4.4848 1.4943 2.2941 8.9675 8.2684 2.4008 5.8477 1.4028 1.4358 10.8538 1.4171 3.9501 2.2557 3.0612 1.5018 1.6513 1.2620 1.8685 1.7835 2.0584 2.1333 3.9171 3.5249 3.9931 2.6771 3.9621 3.3770 7.5002 6.5506 6.3606 9.2076 1.0887 1.0889 1.0947 1.0922 1.0988 1.0645 1.0653</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="69">0.0073 0.0126 0.0115 0.0257 0.0262 0.0772 0.1419 0.1962 0.2895 0.1375 0.3545 0.5428 0.6853 0.4871 0.3320 0.1177 0.6600 0.7408 0.9647 0.2534 0.9601 0.4203 2.2623 1.0575 0.3761 0.6058 0.5811 1.5203 0.9755 2.0855 1.8589 1.4718 0.5073 0.8920 3.7617 3.5470 1.0895 2.7332 0.7502 0.7726 6.2516 0.8326 2.3915 1.4560 2.1537 1.1450 1.3372 1.0622 1.5988 1.6931 2.0144 2.1401 4.1397 4.0262 4.7412 3.2813 4.9381 4.5307 10.9841 9.8530 9.9104 14.8623 6.1548 6.3713 6.4755 6.4872 6.5611 7.8640 7.9300</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="69">2.1944 0.2696 0.1836 0.5303 1.6106 3.2736 4.2640 1.0241 0.9281 0.2654 1.3020 8.5998 6.1183 5.3043 19.4111 47.5254 2.5110 2.3011 70.4237 71.8178 3.7966 1.4276 139.4255 34.9860 95.9178 66.8843 43.0671 10.9028 16.4059 9.2944 22.9347 32.1109 89.4828 0.7102 18.6098 112.0375 9.0450 23.0214 1.0461 14.1767 32.0264 0.8289 291.9532 35.1754 99.2486 209.1808 16.0530 1.6286 22.9183 36.3739 39.5559 53.2361 94.3133 0.9974 6.0840 13.2031 10.0714 70.8875 17.6795 50.5500 100.8322 276.5303 13.8371 6.8393 10.2871 24.3256 6.7136 65.8741 45.5647</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="25">16 9 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
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</module>
