<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000227097</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.2694"
                        y3="-0.5695"
                        z3="-1.7515"/>
                  <atom elementType="F" id="a2" x3="4.2855" y3="1.9933" z3="0.9353"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.1430"
                        y3="-1.9067"
                        z3="-2.1545"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.6956"
                        y3="0.3912"
                        z3="-2.7608"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.0336"
                        y3="-2.0445"
                        z3="0.8629"/>
                  <atom elementType="O"
                        id="a6"
                        x3="5.1129"
                        y3="-0.2341"
                        z3="1.4765"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-5.4113"
                        y3="0.9022"
                        z3="1.5512"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.4143"
                        y3="2.1228"
                        z3="0.0231"/>
                  <atom elementType="N"
                        id="a9"
                        x3="4.1462"
                        y3="-0.7956"
                        z3="0.9068"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-4.4980"
                        y3="1.0751"
                        z3="0.7084"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.1065"
                        y3="0.1988"
                        z3="-0.9397"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.5524"
                        y3="-0.7808"
                        z3="-0.5861"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.0666"
                        y3="-0.5982"
                        z3="-0.3463"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.5041"
                        y3="0.2228"
                        z3="-0.4062"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.1875"
                        y3="1.5780"
                        z3="-0.9190"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.6253"
                        y3="-1.9539"
                        z3="0.1650"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.1489"
                        y3="0.0071"
                        z3="0.2924"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.5288"
                        y3="0.0536"
                        z3="0.5250"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.2698"
                        y3="2.1834"
                        z3="-0.2804"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.6500"
                        y3="-2.1233"
                        z3="1.0962"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.2504"
                        y3="1.3980"
                        z3="0.3253"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.6017"
                        y3="-1.1197"
                        z3="1.2761"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.9671"
                        y3="-1.6794"
                        z3="-0.3747"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.4310"
                        y3="1.1347"
                        z3="-0.9936"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.4304"
                        y3="2.2078"
                        z3="-1.3754"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.8911"
                        y3="-2.7461"
                        z3="0.0490"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.3481"
                        y3="3.2663"
                        z3="-0.2526"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.7053"
                        y3="-3.0360"
                        z3="1.6825"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.3854"
                        y3="-1.2861"
                        z3="2.0107"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
               </bondArray>
               <formula concise="C12H7FN2O6S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">319.2016031999998</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/C12H7FN2O6S/c13-11-5-4-10(7-12(11)15(18)19)22(20,21)9-3-1-2-8(6-9)14(16)17/h1-7H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,22,16,15,19,14,13,18,12,11,21,17,2,10,9,7,8,5,6,3,4,1/E:(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1,20.1,21.1/rA:29SFO1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s1;s1;;;;;s5s6;s7s8;s1;s1;s11;s12;s11;s12;s9s13;s10s14;s15;s16;s2s17s19;s18s20;s13;s14;s15;s16;s19;s20;s22;/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-12999.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=000227097.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7500MB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000227097</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">32 19 16 16 16 16 16 16 14 14 12 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="29">31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 1 0 0 0 0 0 0 2 2 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="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 1 1 2 5 6 7 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">3 4 11 12 21 9 9 10 10 17 18 13 15 14 16 17 23 18 24 19 25 20 26 21 22 21 27 22 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.4562 1.4571 1.7727 1.7461 1.3409 1.2547 1.2547 1.2547 1.2547 1.42 1.42 1.3817 1.3817 1.3947 1.3949 1.3949 1.0861 1.3949 1.0872 1.3949 1.0854 1.3949 1.0863 1.395 1.395 1.3947 1.0861 1.3947 1.0862 1.087</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="48">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">3 3 3 4 4 11 5 5 6 7 7 8 1 1 13 1 1 14 11 11 17 12 12 18 11 11 19 12 12 20 9 9 13 10 10 14 15 15 21 16 16 22 2 2 17 18 18 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 1 1 1 1 1 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 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">4 11 12 11 12 12 6 17 17 8 18 18 13 15 15 14 16 16 17 23 23 18 24 24 19 25 25 20 26 26 13 21 21 14 22 22 21 27 27 22 28 28 17 19 19 20 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">119.7726 107.7528 106.36 104.9795 109.0968 108.4882 122.0359 118.9788 118.9853 122.0386 118.9752 118.9862 119.0783 119.011 121.9106 120.0255 119.9715 120.0029 119.0446 119.9545 120.9989 120.0051 119.208 120.7855 119.0495 122.1394 118.8083 119.9993 121.3652 118.6333 119.8514 120.1534 119.9951 120.0229 119.988 119.9891 119.9957 120.0265 119.9776 119.9977 119.9848 120.0173 120.6349 119.3606 120.0045 120.0058 122.0259 117.9684</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="68">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">3 3 4 4 12 12 3 3 4 4 11 11 5 5 6 6 7 7 8 8 1 1 15 15 1 1 13 13 1 1 16 16 1 1 14 14 11 11 23 23 12 12 24 24 11 11 25 25 12 12 26 26 9 9 13 13 10 10 14 14 15 15 27 27 16 16 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 18 18 18 18 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">13 15 13 15 13 15 14 16 14 16 14 16 13 21 13 21 14 22 14 22 17 23 17 23 19 25 19 25 18 24 18 24 20 26 20 26 9 21 9 21 10 22 10 22 21 27 21 27 22 28 22 28 2 19 2 19 20 29 20 29 2 17 2 17 18 29 18 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">-24.7644 155.2296 -153.4753 26.5187 90.0008 -90.0051 -154.327 25.6686 -23.8391 156.1565 90.0004 -90.004 -0.0002 -179.9336 179.9828 0.0495 179.9924 0.0107 -0.036 179.9823 -179.9941 -0.5003 0.012 179.5058 179.998 0.6237 -0.0081 -179.3824 -179.9945 -0.4217 0.0099 179.5827 179.9984 0.5361 -0.006 -179.4683 -179.9408 -0.0073 0.5709 -179.4957 -179.9956 -0.0139 0.4385 -179.5798 -0.0005 -179.8587 179.3948 -0.4634 0.006 -179.8677 179.4829 -0.3908 -0.0449 179.9322 -179.9781 -0.001 179.9956 -0.0443 0.0139 179.974 179.9824 0.005 -0.1593 179.8632 -0.0099 -179.9716 179.8637 -0.098</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">156</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 11325 NPrTT= 59135 LenC2= 9471 LenP2D= 30196.</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= 242 RedAO= T EigKep= 4.39D-04 NBF= 242</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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 20 out of a maximum of 156</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="81">0.00130 0.00250 0.00722 0.01382 0.01727 0.01755 0.01928 0.01943 0.02147 0.02150 0.02154 0.02156 0.02157 0.02157 0.02158 0.02171 0.02174 0.02184 0.02245 0.02259 0.02307 0.02551 0.09896 0.10099 0.10292 0.10491 0.12912 0.13561 0.13784 0.15577 0.15868 0.15973 0.15997 0.15999 0.16385 0.17715 0.18614 0.21880 0.22566 0.23006 0.23164 0.24060 0.24372 0.24642 0.24977 0.24999 0.25003 0.25106 0.25304 0.25949 0.28574 0.32084 0.34803 0.35163 0.35216 0.35253 0.35265 0.35295 0.35344 0.35960 0.40651 0.41798 0.42424 0.42448 0.42699 0.44446 0.45593 0.46446 0.46465 0.46577 0.47145 0.47608 0.48627 0.50195 0.54720 0.58376 0.75630 0.81372 0.81515 0.82125 0.92156</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.23956626D-09.</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">0.00023559 0.00000004</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000005 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="146">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="146">3.08775 3.08803 3.59111 3.59873 2.62122 2.44071 2.42804 2.43529 2.43516 2.80980 2.81772 2.63910 2.65700 2.64392 2.65444 2.66976 2.06883 2.66621 2.06840 2.66212 2.06904 2.67388 2.06985 2.68156 2.66811 2.66253 2.06614 2.66724 2.06710 2.06594 2.17526 1.85837 1.85655 1.84698 1.86579 1.83571 2.17901 2.03668 2.06739 2.17583 2.05349 2.05385 2.06266 2.05947 2.15905 2.05774 2.05579 2.16789 2.05888 2.13361 2.09032 2.02561 2.14072 2.11646 2.05981 2.09981 2.12329 2.05743 2.09813 2.12722 2.05165 2.14651 2.08500 2.06734 2.07820 2.13764 2.08769 2.12212 2.07337 2.09997 2.09063 2.09256 2.12227 2.04525 2.11554 2.07744 2.08010 2.12560 -0.41069 2.66558 -2.75665 0.31962 1.55511 -1.65181 -2.73556 0.34489 -0.37760 2.70285 1.58054 -1.62220 -0.30606 2.84373 2.82078 -0.31262 3.12074 -0.01663 -0.02512 3.12070 3.09561 -0.01653 0.02336 -3.08879 -3.10312 0.01378 -0.03075 3.08615 3.10722 -0.00434 0.03105 -3.08052 -3.10464 0.00720 -0.02840 3.08344 -3.13365 0.00005 -0.02075 3.11295 3.13257 -0.01340 -0.03860 3.09861 0.01444 -3.13019 -3.10210 0.03644 0.00724 -3.14147 -3.10408 0.03040 -0.04029 3.11816 3.10965 -0.01509 3.13170 0.00094 -0.00549 -3.13625 -3.11786 0.00760 0.02670 -3.13103 0.00868 3.13914 -3.12580 0.00467</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="146">0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 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 -0.00001 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 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 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 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 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 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="146">0.00000 0.00002 0.00001 -0.00008 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00005 0.00002 0.00001 -0.00008 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00004 0.00004 0.00005 0.00005 0.00007 0.00007 0.00017 0.00019 0.00017 0.00018 0.00016 0.00017 0.00038 0.00039 0.00044 0.00045 -0.00005 -0.00005 -0.00006 -0.00006 0.00003 0.00001 0.00003 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00001 0.00001 0.00000 -0.00004 -0.00002 -0.00002 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="146">0.00000 0.00002 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00003 0.00002 0.00003 0.00001 0.00002 0.00008 0.00006 0.00005 0.00003 -0.00005 -0.00005 -0.00004 -0.00004 0.00000 0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="146">0.00000 0.00004 0.00002 -0.00011 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00004 0.00001 0.00001 -0.00009 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00003 0.00004 0.00005 0.00006 0.00019 0.00021 0.00019 0.00021 0.00017 0.00019 0.00046 0.00045 0.00049 0.00048 -0.00010 -0.00009 -0.00010 -0.00009 0.00003 0.00004 0.00002 0.00003 -0.00002 -0.00004 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00004 0.00000 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="146">3.08775 3.08807 3.59113 3.59862 2.62122 2.44070 2.42802 2.43528 2.43515 2.80982 2.81773 2.63908 2.65701 2.64393 2.65444 2.66979 2.06883 2.66620 2.06840 2.66211 2.06904 2.67388 2.06985 2.68154 2.66811 2.66256 2.06614 2.66724 2.06710 2.06594 2.17523 1.85840 1.85659 1.84699 1.86580 1.83562 2.17901 2.03668 2.06739 2.17584 2.05349 2.05385 2.06267 2.05945 2.15907 2.05773 2.05582 2.16787 2.05888 2.13364 2.09029 2.02562 2.14070 2.11646 2.05980 2.09981 2.12330 2.05744 2.09815 2.12720 2.05163 2.14654 2.08499 2.06734 2.07820 2.13764 2.08769 2.12214 2.07335 2.09997 2.09063 2.09257 2.12231 2.04522 2.11554 2.07743 2.08010 2.12560 -0.41067 2.66561 -2.75662 0.31966 1.55516 -1.65175 -2.73537 0.34510 -0.37741 2.70306 1.58072 -1.62200 -0.30560 2.84418 2.82127 -0.31214 3.12064 -0.01672 -0.02522 3.12060 3.09565 -0.01649 0.02338 -3.08876 -3.10314 0.01374 -0.03076 3.08612 3.10723 -0.00432 0.03104 -3.08051 -3.10466 0.00715 -0.02840 3.08342 -3.13368 0.00003 -0.02078 3.11293 3.13258 -0.01339 -0.03860 3.09861 0.01444 -3.13021 -3.10209 0.03645 0.00724 -3.14148 -3.10405 0.03042 -0.04028 3.11817 3.10965 -0.01509 3.13168 0.00094 -0.00550 -3.13625 -3.11785 0.00761 0.02671 -3.13101 0.00868 3.13913 -3.12579 0.00467</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">0.000017 0.000003 0.001254 0.000236</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.868964e-09</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="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 1 1 2 5 6 7 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">3 4 11 12 21 9 9 10 10 17 18 13 15 14 16 17 23 18 24 19 25 20 26 21 22 21 27 22 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.634 1.6341 1.9003 1.9044 1.3871 1.2916 1.2849 1.2887 1.2886 1.4869 1.4911 1.3966 1.406 1.3991 1.4047 1.4128 1.0948 1.4109 1.0946 1.4087 1.0949 1.415 1.0953 1.419 1.4119 1.409 1.0934 1.4114 1.0939 1.0933</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="48">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">3 3 3 4 4 11 5 5 6 7 7 8 1 1 13 1 1 14 11 11 17 12 12 18 11 11 19 12 12 20 9 9 13 10 10 14 15 15 21 16 16 22 2 2 17 18 18 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 1 1 1 1 1 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 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">4 11 12 11 12 12 6 17 17 8 18 18 13 15 15 14 16 16 17 23 23 18 24 24 19 25 25 20 26 26 13 21 21 14 22 22 21 27 27 22 28 28 17 19 19 20 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">124.6334 106.4766 106.3723 105.8242 106.9019 105.1782 124.8483 116.6931 118.4527 124.6661 117.6565 117.6768 118.1819 117.9991 123.7046 117.8996 117.7881 124.211 117.9653 122.2466 119.7667 116.0588 122.6544 121.264 118.0186 120.3104 121.6553 117.8821 120.2141 121.881 117.5506 122.986 119.4617 118.4496 119.0721 122.4778 119.6156 121.5887 118.7955 120.3193 119.7845 119.8949 121.5973 117.1845 121.2115 119.0283 119.181 121.7877</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="67">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">3 3 4 4 12 12 3 3 4 4 11 11 5 5 6 6 7 7 8 8 1 1 15 15 1 1 13 13 1 1 16 16 1 1 14 14 11 11 23 23 12 12 24 24 11 11 25 25 12 12 26 26 9 9 13 13 10 10 14 14 15 15 27 27 16 16 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 18 18 18 18 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="67">13 15 13 15 13 15 14 16 14 16 14 16 13 21 13 21 14 22 14 22 17 23 17 23 19 25 19 25 18 24 18 24 20 26 20 26 9 21 9 21 10 22 10 22 21 27 21 27 22 28 22 28 2 19 2 19 20 29 20 29 2 17 2 17 18 29 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="67">-23.5307 152.7266 -157.9444 18.3129 89.1013 -94.6415 -156.736 19.7607 -21.6347 154.8619 90.5584 -92.9449 -17.536 162.9335 161.6189 -17.9116 178.8051 -0.9528 -1.4394 178.8027 177.3656 -0.9473 1.3384 -176.9745 -177.7957 0.7893 -1.7617 176.8233 178.0306 -0.2487 1.7788 -176.5005 -177.883 0.4123 -1.6273 176.6681 -179.545 0.0027 -1.1888 178.3589 179.483 -0.7678 -2.2118 177.5374 0.8276 -179.347 -177.7373 2.0881 0.4145 -179.9929 -177.8507 1.7418 -2.3082 178.6574 178.1698 -0.8646 179.4329 0.0536 -0.3147 -179.6941 -178.64 0.4355 1.5297 -179.3948 0.497 179.8595 -179.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.2694"
                                 y3="-0.5695"
                                 z3="-1.7515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a2" x3="4.2855" y3="1.9933" z3="0.9353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.1430"
                                 y3="-1.9067"
                                 z3="-2.1545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.6956"
                                 y3="0.3912"
                                 z3="-2.7608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.0336"
                                 y3="-2.0445"
                                 z3="0.8629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.1129"
                                 y3="-0.2341"
                                 z3="1.4765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.4113"
                                 y3="0.9022"
                                 z3="1.5512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.4143"
                                 y3="2.1228"
                                 z3="0.0231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="4.1462"
                                 y3="-0.7956"
                                 z3="0.9068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-4.4980"
                                 y3="1.0751"
                                 z3="0.7084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.1065"
                                 y3="0.1988"
                                 z3="-0.9397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.5524"
                                 y3="-0.7808"
                                 z3="-0.5861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.0666"
                                 y3="-0.5982"
                                 z3="-0.3463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.5041"
                                 y3="0.2228"
                                 z3="-0.4062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.1875"
                                 y3="1.5780"
                                 z3="-0.9190">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.6253"
                                 y3="-1.9539"
                                 z3="0.1650">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.1489"
                                 y3="0.0071"
                                 z3="0.2924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.5288"
                                 y3="0.0536"
                                 z3="0.5250">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.2698"
                                 y3="2.1834"
                                 z3="-0.2804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.6500"
                                 y3="-2.1233"
                                 z3="1.0962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.2504"
                                 y3="1.3980"
                                 z3="0.3253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.6017"
                                 y3="-1.1197"
                                 z3="1.2761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.9671"
                                 y3="-1.6794"
                                 z3="-0.3747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.4310"
                                 y3="1.1347"
                                 z3="-0.9936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.4304"
                                 y3="2.2078"
                                 z3="-1.3754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.8911"
                                 y3="-2.7461"
                                 z3="0.0490">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.3481"
                                 y3="3.2663"
                                 z3="-0.2526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.7053"
                                 y3="-3.0360"
                                 z3="1.6825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.3854"
                                 y3="-1.2861"
                                 z3="2.0107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a22 a29" order="S"/>
                        </bondArray>
                        <formula concise="C12H7FN2O6S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">319.2016031999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H7FN2O6S/c13-11-5-4-10(7-12(11)15(18)19)22(20,21)9-3-1-2-8(6-9)14(16)17/h1-7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,22,16,15,19,14,13,18,12,11,21,17,2,10,9,7,8,5,6,3,4,1/E:(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1,20.1,21.1/rA:29SFO1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s1;s1;;;;;s5s6;s7s8;s1;s1;s11;s12;s11;s12;s9s13;s10s14;s15;s16;s2s17s19;s18s20;s13;s14;s15;s16;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4631335 0.1335624 0.1292687</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-20.8376 19.0367 1.8009 25.7756 -11.4894 -8.9255</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-5.5444 32.2020 91.6159 4.9802 -43.2632 -60.5238 0.7671 7.8320 28.9006 19.6663</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9048.3961 -1454.0504 -1377.9732 447.3748 -128.9309 174.1190 -75.8494 -23.4220 -27.3433 -1669.7024 -1559.8520 -484.0499 -63.6437 -55.7230 41.8399</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.263185"
                                 y3="-0.576003"
                                 z3="-1.845263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="4.36938"
                                 y3="2.119074"
                                 z3="0.964227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.242669"
                                 y3="-2.078199"
                                 z3="-2.241957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.803944"
                                 y3="0.534581"
                                 z3="-2.915079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.856274"
                                 y3="-2.047763"
                                 z3="1.231318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.38431"
                                 y3="-0.35064"
                                 z3="1.250635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.53895"
                                 y3="0.851827"
                                 z3="1.630002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.473628"
                                 y3="2.170769"
                                 z3="0.101624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="4.223134"
                                 y3="-0.83364"
                                 z3="0.987472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-4.599892"
                                 y3="1.081036"
                                 z3="0.777725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.177285"
                                 y3="0.251678"
                                 z3="-0.922625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.630597"
                                 y3="-0.797673"
                                 z3="-0.538493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.12007"
                                 y3="-0.569064"
                                 z3="-0.299812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.563085"
                                 y3="0.234047"
                                 z3="-0.385182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.276063"
                                 y3="1.653263"
                                 z3="-0.974653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.681534"
                                 y3="-2.017834"
                                 z3="0.155561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.219584"
                                 y3="0.049331"
                                 z3="0.336263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.583917"
                                 y3="0.01102"
                                 z3="0.562861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.370076"
                                 y3="2.263927"
                                 z3="-0.33064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.724197"
                                 y3="-2.20218"
                                 z3="1.094164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.328911"
                                 y3="1.46406"
                                 z3="0.322043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.679364"
                                 y3="-1.185062"
                                 z3="1.307008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.044801"
                                 y3="-1.661142"
                                 z3="-0.31519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.530824"
                                 y3="1.152446"
                                 z3="-0.979777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.531425"
                                 y3="2.239721"
                                 z3="-1.522706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.947247"
                                 y3="-2.80282"
                                 z3="-0.055016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.498433"
                                 y3="3.349708"
                                 z3="-0.325462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.79335"
                                 y3="-3.140452"
                                 z3="1.652192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.495902"
                                 y3="-1.302817"
                                 z3="2.024361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a22 a29" order="S"/>
                        </bondArray>
                        <formula concise="C12H7FN2O6S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">319.2016031999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H7FN2O6S/c13-11-5-4-10(7-12(11)15(18)19)22(20,21)9-3-1-2-8(6-9)14(16)17/h1-7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,22,16,15,19,14,13,18,12,11,21,17,2,10,9,7,8,5,6,3,4,1/E:(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1,20.1,21.1/rA:29SFO1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s1;s1;;;;;s5s6;s7s8;s1;s1;s11;s12;s11;s12;s9s13;s10s14;s15;s16;s2s17s19;s18s20;s13;s14;s15;s16;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 6.051226 0.000000 1.633966 6.702720 0.000000 1.634113 6.657546 2.893978 0.000000 5.348025 4.206798 5.012256 6.751204 0.000000 6.444345 2.685442 6.451289 7.512076 2.283746 0.000000 6.476871 10.011202 7.550115 6.571049 9.840569 10.995792 0.000000 5.391007 8.885130 6.766798 5.024360 9.405291 10.239954 2.282643 0.000000 5.312045 2.956425 5.274679 6.509489 1.291566 1.284863 9.927333 9.243639 0.000000 5.332248 9.031065 6.523008 5.323968 9.027839 10.097407 1.288698 1.288632 9.030823 0.000000 1.900334 4.151729 2.835925 2.824035 4.135685 4.773354 7.209985 6.055147 3.755474 6.079045 0.000000 1.904364 6.838517 2.837368 2.847177 5.899213 7.253257 4.764288 4.159835 6.049466 3.752158 3.022068 0.000000 2.840488 3.726027 3.094196 4.075232 2.746874 3.620340 8.025192 7.151551 2.479915 7.002986 1.396552 3.765201 0.000000 2.842105 7.309809 4.082444 3.096010 7.001993 8.135038 3.646696 2.763701 7.005491 2.493657 3.778825 1.399102 4.752286 0.000000 2.845500 3.680333 4.074035 3.056653 5.022091 5.083821 7.339682 5.872404 4.326644 6.158337 1.406024 3.827009 2.471132 4.135300 0.000000 2.844975 7.374382 3.074783 4.088253 5.641407 7.341995 5.028776 5.034192 6.079433 4.301964 3.806050 1.404670 4.093714 2.478004 4.847857 0.000000 4.156895 2.449532 4.476117 5.195717 2.367341 2.383714 8.889864 7.983800 1.486884 7.899589 2.407640 5.000687 1.412775 5.830426 2.840488 5.322291 0.000000 4.143781 8.237714 5.184072 4.483128 7.748669 9.001830 2.380735 2.380933 7.864083 1.491075 4.993359 2.383784 5.797946 1.410895 5.355401 2.810908 6.807382 0.000000 4.158528 2.386395 5.199332 4.443464 4.820703 4.292086 8.269875 6.857974 3.842677 7.155987 2.412953 5.042022 2.844168 5.334741 1.408733 5.914847 2.463912 6.428372 0.000000 4.164284 8.307162 4.466248 5.220274 6.583711 8.318688 4.187710 4.813349 7.081645 3.794453 5.030946 2.415402 5.298789 2.854754 5.928450 1.414958 6.400956 2.433034 6.922990 0.000000 4.665000 1.387091 5.352250 5.331358 3.665760 2.894838 8.984684 7.837578 2.553793 7.951117 2.765604 5.518394 2.445729 6.060422 2.435447 6.103758 1.419018 7.067992 1.408953 7.118820 0.000000 4.688074 8.707301 5.364251 5.389919 7.585237 9.102177 2.776923 3.653137 7.916759 2.502542 5.533762 2.784491 6.049360 2.474562 6.149660 2.451665 7.075419 1.411905 7.153540 1.411444 7.556713 0.000000 2.974130 4.618508 2.670963 4.438014 2.413006 3.914275 8.222655 7.572793 2.669611 7.270897 2.186423 3.782062 1.094778 4.982896 3.465708 3.772852 2.174908 5.937135 3.938555 5.002233 3.438298 5.968605 0.000000 2.979730 7.233695 4.440994 2.666321 7.478323 8.359627 3.993762 2.445587 7.309621 2.715686 3.816375 2.192740 5.005674 1.094550 3.839692 3.472889 6.001335 2.188970 5.067109 3.948688 6.010685 3.465901 5.412421 0.000000 2.943425 4.574854 4.386927 2.574765 6.084554 6.160510 6.979633 5.262486 5.419895 5.741511 2.174752 3.856006 3.450874 3.859104 1.094888 5.083360 3.934434 5.123743 2.191402 6.097341 3.439575 6.121043 4.354898 3.294588 0.000000 2.937965 7.316449 2.593007 4.397584 5.029770 6.914227 6.105691 6.098892 5.630035 5.396259 3.820515 2.172862 3.802371 3.455793 5.064140 1.095319 5.064617 3.905317 6.062386 2.199758 6.052600 3.454955 3.213016 4.359705 5.455988 0.000000 5.034634 2.584222 6.182523 5.053390 5.779274 4.950247 8.640762 7.083920 4.711560 7.533267 3.420501 5.856197 3.937079 5.943894 2.189421 6.820119 3.442446 6.995066 1.093354 7.753364 2.159775 7.835450 5.031353 5.527162 2.556283 7.056873 0.000000 5.020988 8.912947 5.050761 6.190604 6.751934 8.649765 4.845318 5.782445 7.415814 4.674318 5.822557 3.411702 5.879121 3.948564 6.814701 2.176307 6.932659 3.426867 7.733040 1.093861 7.775147 2.174333 5.428320 5.042336 7.076749 2.537056 8.604433 0.000000 5.780842 9.561717 6.423141 6.434645 8.422749 9.956098 2.426099 3.970291 8.793001 2.692150 6.579227 3.877288 7.050621 3.450163 7.144793 3.453162 8.012908 2.166533 8.087604 2.193868 8.472378 1.093250 6.955767 4.349102 7.099668 4.377987 8.722865 2.532607 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4267912 0.1270162 0.1233414</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= 227 227 228 228 228 MxSgAt= 29 MxSgA2= 29.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 11325 NPrTT= 59135 LenC2= 9337 LenP2D= 29583.</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= 242 RedAO= T EigKep= 5.13D-04 NBF= 242</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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= 224 224 224 224 225 MxSgAt= 29 MxSgA2= 29.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1517.56346169423</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1516.58987622798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.973585466244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1515.74187948926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.847996738724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1515.98849294503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.246613455766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1515.37591077910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.612582165923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.33725113247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.961340353362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.25130889022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.085942242250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.30216042127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050851531057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.39542497617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093264554899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.39921749885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003792522678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.40075086489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001533366044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.40108136076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000330495865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.40126305090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000181690139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.40127023215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007181256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.40139476835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000124536195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.40139364842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001119931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.40139534286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001694437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.40139526157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000081283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.40139545833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000196761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.40139549090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.40139549194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.40139549191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.40139549198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.40139549198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1518.40139549</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">1.515247526926e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.423340736399e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.462643483264e+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=439654442.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197204 IEndB=      197204 NGot=   983040000 MDV=   550559891</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   550559891 LenY=   550500886</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=  29403 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-5.08211769e-01 6.54323306e-02 1.00475232e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">16 9 8 8 8 8 8 8 7 7 6 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">0.010186228 0.028228588 0.088420730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020491880 0.025957454 0.011961970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.052667851 -0.164295647 -0.044584696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.057518975 0.118641977 -0.118432923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013653063 -0.050192651 -0.006742539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036007005 0.021492010 0.021340594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032409967 -0.014646359 0.035051483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010572523 0.038621331 -0.030829312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006768740 -0.006355476 0.003785983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006203179 0.007121590 0.000470540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017434224 0.005295969 0.023230086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039073560 0.000281706 0.043982757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001306364 -0.011084760 0.000954205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007516606 0.012670031 -0.011767475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000113982 0.020309271 0.000869556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010503638 -0.012544926 0.000444109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012853175 0.004572243 -0.008945433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021062936 -0.024154537 -0.004136017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000347390 0.010701620 -0.000989925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000891941 -0.002816207 0.001720005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016853230 0.000526951 -0.010875647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009099788 -0.010225803 0.013095941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003855239 -0.006595891 0.000033549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003295412 0.005408478 -0.003438039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005066670 0.000710152 -0.005283416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005201763 -0.003444195 -0.004756166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002486059 0.004886006 0.001245253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000397696 -0.004072031 0.002603829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005670303 0.005003105 0.001570996</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.164295647</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.032405175</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">-1518.48721623928</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.48728389830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067659018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.48728313401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000764289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.48728256845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000565556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.48728466012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002091662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.48728481599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000155870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.48728481758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.48728481792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.48728481797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.48728481796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.48728481799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</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">-1518.48728482</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.512627466247e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.292590217604e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.399421331328e+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=439654442.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197204 IEndB=      197204 NGot=   983040000 MDV=   550559891</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   550559891 LenY=   550500886</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=  29403 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="242">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242</array>
                     <array dataType="xsd:string" dictRef="x:label" size="242">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="242">-88.328339 -24.330682 -18.830968 -18.829362 -18.829347 -18.829218 -18.794836 -18.794705 -14.244690 -14.240065 -10.065103 -10.026382 -10.015201 -10.004117 -10.002486 -9.990673 -9.988523 -9.983505 -9.981897 -9.980317 -9.976613 -9.974048 -7.920337 -5.940165 -5.938215 -5.937508 -1.166554 -1.141300 -1.139471 -1.000658 -0.986441 -0.984869 -0.910569 -0.870076 -0.860832 -0.792035 -0.783073 -0.765226 -0.753291 -0.693847 -0.687196 -0.678990 -0.628199 -0.612484 -0.593951 -0.565740 -0.542781 -0.535559 -0.516131 -0.510368 -0.498687 -0.497942 -0.494912 -0.493581 -0.489216 -0.469016 -0.464119 -0.459361 -0.457753 -0.449583 -0.448046 -0.428868 -0.424601 -0.406365 -0.396878 -0.393143 -0.387036 -0.379298 -0.369785 -0.308918 -0.305437 -0.299603 -0.296284 -0.294530 -0.291913 -0.286575 -0.284696 -0.281021 -0.271366 -0.270228 -0.268023 -0.266039 -0.263317 -0.169275 -0.167407 -0.125320 -0.109243 -0.104136 -0.095417 -0.087386 -0.042084 -0.037233 -0.022599 -0.016191 0.031441 0.036272 0.046344 0.057600 0.079435 0.084150 0.090676 0.096076 0.107436 0.113957 0.119926 0.126617 0.137953 0.147713 0.154284 0.165460 0.178973 0.188078 0.196213 0.201793 0.208220 0.210008 0.223583 0.236519 0.252120 0.262787 0.270264 0.271977 0.277933 0.281665 0.285201 0.298481 0.300727 0.308703 0.311052 0.323065 0.324279 0.331390 0.331732 0.336422 0.343104 0.347680 0.355070 0.359740 0.361325 0.369104 0.378203 0.412925 0.422091 0.432646 0.435278 0.439012 0.450380 0.463318 0.470950 0.473022 0.486814 0.502119 0.508960 0.516920 0.523922 0.541351 0.545462 0.548250 0.550605 0.552224 0.574907 0.590711 0.604733 0.612169 0.625095 0.635382 0.640880 0.649587 0.652144 0.660921 0.669475 0.694901 0.705621 0.710325 0.725557 0.733911 0.754278 0.763080 0.775610 0.784872 0.798402 0.814244 0.824084 0.851445 0.867803 0.878322 0.880280 0.885814 0.918910 0.929356 0.933755 0.942225 0.954456 0.967597 0.986979 1.024422 1.027295 1.057054 1.071532 1.107818 1.125970 1.144532 1.213388 1.266744 1.274198 1.326594 1.339171 1.365150 1.407509 1.419529 1.488410 1.519142 1.520583 1.700373 1.720294 1.904704 5.031923 5.077379 5.145482 7.420807 22.169519 22.219064 22.459834 22.491134 22.502504 22.510352 22.563609 22.586832 22.620333 22.631609 22.696278 22.718551 31.304984 31.312799 41.409417 41.413460 41.419809 41.421178 41.519892 41.527249 52.942223 191.677936</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="242">121.097996 37.167037 29.116476 29.116705 29.116617 29.116719 29.118794 29.118814 22.046962 22.046741 15.957024 15.954058 15.954562 15.952927 15.953178 15.953209 15.954669 15.953246 15.954192 15.954638 15.954426 15.955588 18.406135 17.467909 17.474559 17.475994 3.614567 2.539922 2.502120 2.575169 2.820376 2.819324 2.832992 1.640921 1.588857 1.892298 1.867639 1.869443 1.714486 2.126285 2.187491 2.116069 1.664094 1.668106 1.855130 2.330115 2.082809 1.933051 1.626949 2.337960 1.750739 1.712680 1.874795 1.834935 1.753033 2.015688 2.407570 1.529737 2.120873 1.396733 2.049680 1.945600 2.365066 1.923551 1.408180 1.291955 1.528035 1.606210 2.719043 1.342980 1.392155 1.542461 2.326234 2.123448 1.868692 2.298340 2.354967 2.288048 2.275773 2.341567 2.401168 2.533276 2.445177 2.425218 2.451001 1.968400 1.627094 3.003778 1.919479 1.869539 2.764305 2.731117 2.839092 2.794625 2.481513 2.303469 2.150567 3.523633 1.721592 1.525443 1.505959 1.533688 1.769333 1.750413 2.163017 1.768089 1.922880 1.653726 2.412930 2.566542 1.834755 1.900190 1.900162 1.451613 1.708440 1.405138 1.341554 1.580276 1.673732 1.483582 1.862033 1.525692 1.900087 1.530522 1.661193 1.656736 1.683716 2.070509 1.865216 1.751026 2.285678 1.854293 1.734178 2.257447 1.587475 1.923937 2.191898 2.027010 2.316563 2.146728 1.865290 1.737301 2.110583 1.965496 1.787399 2.027771 1.939850 2.155242 2.120497 2.255790 2.374742 2.334224 2.529727 2.603194 2.441152 2.307026 2.984042 2.129913 2.677520 3.333034 2.400277 2.163641 1.981148 2.064637 2.524621 2.557773 2.698458 2.652778 2.671949 2.564118 2.533848 2.497824 2.396893 2.328073 2.489492 2.606996 2.571165 2.583238 2.547706 2.421582 2.313124 2.663632 2.534102 2.712389 2.854261 2.855468 2.879855 2.830330 2.982301 2.938339 2.892914 2.911086 2.739228 3.083424 3.154425 3.122244 3.004706 3.220845 3.136630 3.330955 2.610687 2.718803 2.701886 2.757178 2.760182 3.802005 3.982078 3.158239 3.703365 4.093528 4.750145 4.909760 4.861215 5.360532 5.361514 6.409529 13.874897 13.809685 13.880070 29.805008 57.409523 57.405953 57.407440 57.408219 57.406187 57.407551 57.396759 57.395477 57.397066 57.398547 57.385213 57.384909 80.066656 80.066897 105.854836 105.853288 105.851709 105.851447 105.839016 105.838352 135.434399 495.484270</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.512627466247D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6586.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Jan  8 08:44:44 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">S F O O O O O O N N C 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="29">1.027026 -0.109998 -0.543222 -0.543697 -0.186846 -0.163179 -0.185195 -0.183998 0.022872 0.026105 -0.089082 -0.068605 -0.354345 -0.397419 -0.188245 -0.231587 0.263534 0.427086 -0.312999 -0.159325 0.221649 -0.368642 0.334615 0.326334 0.296818 0.291418 0.284520 0.261517 0.302890</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="78">-18.82922 -18.79484 -18.79470 -14.24469 -14.24006 -10.06510 -10.02638 -10.01520 -10.00412 -10.00249 -9.99067 -9.98852 -9.98350 -9.98190 -9.98032 -9.97661 -9.97405 -7.92034 -5.94016 -5.93822 -5.93751 -1.16655 -1.14130 -1.13947 -1.00066 -0.98644 -0.98487 -0.91057 -0.87008 -0.86083 -0.79204 -0.78307 -0.76523 -0.75329 -0.69385 -0.68720 -0.67899 -0.62820 -0.61248 -0.59395 -0.56574 -0.54278 -0.53556 -0.51613 -0.51037 -0.49869 -0.49794 -0.49491 -0.49358 -0.48922 -0.46902 -0.46412 -0.45936 -0.45775 -0.44958 -0.44805 -0.42887 -0.42460 -0.40637 -0.39688 -0.39314 -0.38704 -0.37930 -0.36978 -0.30892 -0.30544 -0.29960 -0.29628 -0.29453 -0.29191 -0.28658 -0.28470 -0.28102 -0.27137 -0.27023 -0.26802 -0.26604 -0.26332</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="159">-0.16928 -0.16741 -0.12532 -0.10924 -0.10414 -0.09542 -0.08739 -0.04208 -0.03723 -0.02260 -0.01619 0.03144 0.03627 0.04634 0.05760 0.07943 0.08415 0.09068 0.09608 0.10744 0.11396 0.11993 0.12662 0.13795 0.14771 0.15428 0.16546 0.17897 0.18808 0.19621 0.20179 0.20822 0.21001 0.22358 0.23652 0.25212 0.26279 0.27026 0.27198 0.27793 0.28167 0.28520 0.29848 0.30073 0.30870 0.31105 0.32306 0.32428 0.33139 0.33173 0.33642 0.34310 0.34768 0.35507 0.35974 0.36132 0.36910 0.37820 0.41293 0.42209 0.43265 0.43528 0.43901 0.45038 0.46332 0.47095 0.47302 0.48681 0.50212 0.50896 0.51692 0.52392 0.54135 0.54546 0.54825 0.55060 0.55222 0.57491 0.59071 0.60473 0.61217 0.62510 0.63538 0.64088 0.64959 0.65214 0.66092 0.66948 0.69490 0.70562 0.71032 0.72556 0.73391 0.75428 0.76308 0.77561 0.78487 0.79840 0.81424 0.82408 0.85144 0.86780 0.87832 0.88028 0.88581 0.91891 0.92936 0.93375 0.94222 0.95446 0.96760 0.98698 1.02442 1.02729 1.05705 1.07153 1.10782 1.12597 1.14453 1.21339 1.26674 1.27420 1.32659 1.33917 1.36515 1.40751 1.41953 1.48841 1.51914 1.52058 1.70037 1.72029 1.90470 5.03192 5.07738 5.14548 7.42081 22.16952 22.21906 22.45983 22.49113 22.50250 22.51035 22.56361 22.58683 22.62033 22.63161 22.69628 22.71855 31.30498 31.31280 41.40942 41.41346 41.41981 41.42118 41.51989 41.52725 52.94222 191.67794</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="242">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="242">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="242">-88.32834 -24.33068 -18.83097 -18.82936 -18.82935 -18.82922 -18.79484 -18.79470 -14.24469 -14.24006 -10.06510 -10.02638 -10.01520 -10.00412 -10.00249 -9.99067 -9.98852 -9.98350 -9.98190 -9.98032 -9.97661 -9.97405 -7.92034 -5.94016 -5.93822 -5.93751 -1.16655 -1.14130 -1.13947 -1.00066 -0.98644 -0.98487 -0.91057 -0.87008 -0.86083 -0.79204 -0.78307 -0.76523 -0.75329 -0.69385 -0.68720 -0.67899 -0.62820 -0.61248 -0.59395 -0.56574 -0.54278 -0.53556 -0.51613 -0.51037 -0.49869 -0.49794 -0.49491 -0.49358 -0.48922 -0.46902 -0.46412 -0.45936 -0.45775 -0.44958 -0.44805 -0.42887 -0.42460 -0.40637 -0.39688 -0.39314 -0.38704 -0.37930 -0.36978 -0.30892 -0.30544 -0.29960 -0.29628 -0.29453 -0.29191 -0.28658 -0.28470 -0.28102 -0.27137 -0.27023 -0.26802 -0.26604 -0.26332 -0.16928 -0.16741 -0.12532 -0.10924 -0.10414 -0.09542 -0.08739 -0.04208 -0.03723 -0.02260 -0.01619 0.03144 0.03627 0.04634 0.05760 0.07943 0.08415 0.09068 0.09608 0.10744 0.11396 0.11993 0.12662 0.13795 0.14771 0.15428 0.16546 0.17897 0.18808 0.19621 0.20179 0.20822 0.21001 0.22358 0.23652 0.25212 0.26279 0.27026 0.27198 0.27793 0.28167 0.28520 0.29848 0.30073 0.30870 0.31105 0.32306 0.32428 0.33139 0.33173 0.33642 0.34310 0.34768 0.35507 0.35974 0.36132 0.36910 0.37820 0.41293 0.42209 0.43265 0.43528 0.43901 0.45038 0.46332 0.47095 0.47302 0.48681 0.50212 0.50896 0.51692 0.52392 0.54135 0.54546 0.54825 0.55060 0.55222 0.57491 0.59071 0.60473 0.61217 0.62510 0.63538 0.64088 0.64959 0.65214 0.66092 0.66948 0.69490 0.70562 0.71032 0.72556 0.73391 0.75428 0.76308 0.77561 0.78487 0.79840 0.81424 0.82408 0.85144 0.86780 0.87832 0.88028 0.88581 0.91891 0.92936 0.93375 0.94222 0.95446 0.96760 0.98698 1.02442 1.02729 1.05705 1.07153 1.10782 1.12597 1.14453 1.21339 1.26674 1.27420 1.32659 1.33917 1.36515 1.40751 1.41953 1.48841 1.51914 1.52058 1.70037 1.72029 1.90470 5.03192 5.07738 5.14548 7.42081 22.16952 22.21906 22.45983 22.49113 22.50250 22.51035 22.56361 22.58683 22.62033 22.63161 22.69628 22.71855 31.30498 31.31280 41.40942 41.41346 41.41981 41.42118 41.51989 41.52725 52.94222 191.67794</array>
                        <matrix cols="242"
                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="242">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="242">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="242">0.74102 1.22740 0.97774 1.00501 1.12353 0.65113 1.79762 1.79686 1.79724 0.20925 0.20789 0.20922 0.70766 0.71140 0.70096 0.47181 0.30325 0.48123 1.13101 0.86125 1.03174 0.91535 1.23211 1.35339 1.32520 0.39234 0.44265 0.45387 1.13288 0.85888 0.98141 1.01633 1.20370 0.85347 1.20005 0.47368 0.30319 0.48661 1.13287 0.85888 0.98134 1.01608 1.19948 1.00066 1.05753 0.47132 0.38933 0.40429 1.13278 0.85880 0.99353 0.93072 1.29672 0.90486 1.07947 0.41829 0.20257 0.37120 1.13280 0.85876 0.99736 0.93025 0.92633 1.27830 1.07019 0.21153 0.39190 0.36100 1.13278 0.85880 0.99346 0.93141 1.00274 1.30683 0.97236 0.27903 0.42690 0.28539 1.13277 0.85880 0.99367 0.93028 1.26128 0.96942 1.05144 0.41872 0.24434 0.32643 1.15966 0.83049 0.89437 0.64105 0.96955 0.96515 0.97671 0.12683 0.12367 0.28789 1.15967 0.83046 0.89550 0.64466 0.97657 0.97716 0.95480 0.19062 0.15527 0.18988 1.17443 0.81387 0.74281 0.58379 0.82603 0.91335 0.83466 0.06780 -0.04670 0.15270 1.17446 0.81386 0.74658 0.56942 0.82396 0.92532 0.81531 0.07697 -0.02010 0.09088 1.17437 0.81395 0.75606 0.57880 0.84644 0.98952 0.78262 0.05196 0.20911 0.12468 1.17436 0.81397 0.75516 0.57804 0.84271 0.93673 0.84223 0.08599 0.20506 0.14262 1.17441 0.81403 0.75953 0.55618 0.88809 0.91744 0.79786 0.11702 0.00626 0.17114 1.17442 0.81403 0.75961 0.56426 0.87971 0.90656 0.81650 0.14322 0.11298 0.06900 1.17434 0.81398 0.76302 0.36803 0.85195 0.87675 0.85814 0.00503 -0.12840 0.15124 1.17442 0.81396 0.77102 0.35789 0.82784 0.84788 0.89075 -0.00016 -0.08633 -0.00123 1.17435 0.81412 0.75482 0.55335 0.86347 0.95655 0.80899 0.06049 0.15552 0.16442 1.17442 0.81412 0.75888 0.53444 0.84968 0.91954 0.83420 0.02140 0.12919 0.13446 1.17451 0.81391 0.78442 0.31108 0.77756 0.90037 0.80941 0.06786 -0.00388 0.12680 1.17441 0.81404 0.75953 0.57223 0.89121 0.87423 0.84110 0.16584 0.08209 0.17350 0.49618 0.17388 0.49675 0.17194 0.50306 0.19786 0.50423 0.20072 0.50490 0.20999 0.51121 0.22958 0.50438 0.19732</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">S F O O O O O O N N C 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="29">0.879789 -0.138914 -0.510202 -0.511777 -0.188932 -0.158424 -0.189698 -0.187154 0.024640 0.025422 -0.062749 -0.016667 -0.327515 -0.376860 -0.201966 -0.240284 0.265925 0.403967 -0.306069 -0.170332 0.237959 -0.348176 0.329939 0.331308 0.299089 0.295053 0.285110 0.259211 0.298307</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">-4.68294216e-01 3.64796066e-02 9.13056105e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.1903 0.0927 2.3208</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6098</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-169.5339 -129.6183 -148.2094</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">24.7710 -10.9802 -8.5948</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-20.4133 19.5022 0.9111 24.7710 -10.9802 -8.5948</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-13.8353 30.8529 94.4140 6.0039 -48.8105 -55.0987 3.5753 11.3877 25.1742 22.2918</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9507.5341 -1547.2542 -1498.4336 375.8790 -85.4377 146.2940 -68.5484 -6.7264 -10.7130 -1725.7520 -1626.8506 -529.0878 -59.2980 -63.6777 41.6010</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1518.4872848</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.545E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.101E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-15.1768142,14.4994164,0.6773979,18.4166211,-8.1635465,-6.39002</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H7F1N2O6S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4682942 0.0364796 0.9130561</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.26318496"
                        y3="-0.57600348"
                        z3="-1.845263">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000008779 -0.000016135 0.000015690</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000004617 0.000000382 0.000004663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000002233 0.000009688 -0.000007068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000005108 0.000017540 -0.000011297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000002229 0.000001957 -0.000005518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000008278 -0.000005427 -0.000003070</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000004607 -0.000005213 -0.000002044</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000000139 -0.000007794 0.000009702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000008224 -0.000004208 0.000000891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000004959 0.000004130 0.000003296</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000009141 0.000002565 0.000011103</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000016161 0.000003535 -0.000012481</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000012243 -0.000000498 -0.000007102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000002692 -0.000000638 0.000003005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000002399 0.000005861 0.000003994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000002011 0.000001526 -0.000003925</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000005948 0.000006358 0.000002938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001621 -0.000001025 0.000000820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000005597 0.000004111 0.000002664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000325 -0.000004635 -0.000003340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000006135 -0.000006424 0.000003968</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001346 -0.000001850 -0.000002895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002240 0.000001335 -0.000003304</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000057 0.000002076 0.000001983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000605 0.000003406 0.000004214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000184 -0.000001266 -0.000006136</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000491 0.000001583 0.000008407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000949 -0.000004528 -0.000007085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000241 -0.000006410 -0.000002076</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="4.36937993"
                        y3="2.11907425"
                        z3="0.96422749"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.24266911"
                        y3="-2.07819869"
                        z3="-2.24195683"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.80394404"
                        y3="0.53458112"
                        z3="-2.91507931"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.85627419"
                        y3="-2.04776349"
                        z3="1.23131822"/>
                  <atom elementType="O"
                        id="a6"
                        x3="5.3843101"
                        y3="-0.35063988"
                        z3="1.2506355"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-5.53894974"
                        y3="0.85182719"
                        z3="1.63000207"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.47362751"
                        y3="2.17076936"
                        z3="0.10162447"/>
                  <atom elementType="N"
                        id="a9"
                        x3="4.2231344"
                        y3="-0.83364034"
                        z3="0.98747154"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-4.59989176"
                        y3="1.0810364"
                        z3="0.77772476"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.17728457"
                        y3="0.2516781"
                        z3="-0.92262517"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.630597"
                        y3="-0.79767335"
                        z3="-0.53849317"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.12007034"
                        y3="-0.56906358"
                        z3="-0.29981216"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.56308494"
                        y3="0.2340472"
                        z3="-0.38518164"/>
                  <atom elementType="C"
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                        x3="1.27606294"
                        y3="1.65326274"
                        z3="-0.97465345"/>
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                        x3="-1.68153443"
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                        z3="0.15556051"/>
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                        x3="3.21958409"
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                        z3="0.33626312"/>
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                        x3="-3.58391737"
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                        x3="-2.72419658"
                        y3="-2.20217968"
                        z3="1.09416438"/>
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                        x3="3.32891087"
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                        z3="0.3220428"/>
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                        x3="-3.6793638"
                        y3="-1.18506222"
                        z3="1.30700772"/>
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                        y3="-1.66114235"
                        z3="-0.31519038"/>
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                        x3="-2.53082422"
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                        z3="-0.97977653"/>
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                        x3="0.5314254"
                        y3="2.23972104"
                        z3="-1.52270633"/>
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                        x3="-0.94724702"
                        y3="-2.80281995"
                        z3="-0.05501634"/>
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                        x3="2.49843287"
                        y3="3.34970844"
                        z3="-0.32546244"/>
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                        x3="-2.79335022"
                        y3="-3.14045241"
                        z3="1.65219163"/>
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                        id="a29"
                        x3="-4.4959018"
                        y3="-1.30281666"
                        z3="2.02436102"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">319.2016031999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H7FN2O6S/c13-11-5-4-10(7-12(11)15(18)19)22(20,21)9-3-1-2-8(6-9)14(16)17/h1-7H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,22,16,15,19,14,13,18,12,11,21,17,2,10,9,7,8,5,6,3,4,1/E:(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1,20.1,21.1/rA:29SFO1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s1;s1;;;;;s5s6;s7s8;s1;s1;s11;s12;s11;s12;s9s13;s10s14;s15;s16;s2s17s19;s18s20;s13;s14;s15;s16;s19;s20;s22;/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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000227097</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H7FN2O6S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.26319"
                        y3="-0.5760"
                        z3="-1.84526"/>
                  <atom elementType="F"
                        id="a2"
                        x3="4.36938"
                        y3="2.11907"
                        z3="0.96423"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.24267"
                        y3="-2.0782"
                        z3="-2.24196"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.80394"
                        y3="0.53458"
                        z3="-2.91508"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.85627"
                        y3="-2.04776"
                        z3="1.23132"/>
                  <atom elementType="O"
                        id="a6"
                        x3="5.38431"
                        y3="-0.35064"
                        z3="1.25064"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-5.53895"
                        y3="0.85183"
                        z3="1.6300"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.47363"
                        y3="2.17077"
                        z3="0.10162"/>
                  <atom elementType="N"
                        id="a9"
                        x3="4.22313"
                        y3="-0.83364"
                        z3="0.98747"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-4.59989"
                        y3="1.08104"
                        z3="0.77773"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.17729"
                        y3="0.25168"
                        z3="-0.92263"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.6306"
                        y3="-0.79767"
                        z3="-0.53849"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.12007"
                        y3="-0.56906"
                        z3="-0.29981"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.56309"
                        y3="0.23405"
                        z3="-0.38518"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.27606"
                        y3="1.65326"
                        z3="-0.97465"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.68153"
                        y3="-2.01783"
                        z3="0.15556"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.21958"
                        y3="0.04933"
                        z3="0.33626"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.58392"
                        y3="0.01102"
                        z3="0.56286"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.37008"
                        y3="2.26393"
                        z3="-0.33064"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.7242"
                        y3="-2.20218"
                        z3="1.09416"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.32891"
                        y3="1.46406"
                        z3="0.32204"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.67936"
                        y3="-1.18506"
                        z3="1.30701"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.0448"
                        y3="-1.66114"
                        z3="-0.31519"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.53082"
                        y3="1.15245"
                        z3="-0.97978"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.53143"
                        y3="2.23972"
                        z3="-1.52271"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.94725"
                        y3="-2.80282"
                        z3="-0.05502"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.49843"
                        y3="3.34971"
                        z3="-0.32546"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.79335"
                        y3="-3.14045"
                        z3="1.65219"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.4959"
                        y3="-1.30282"
                        z3="2.02436"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
               </bondArray>
               <formula concise="C12H7FN2O6S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">319.2016031999998</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/C12H7FN2O6S/c13-11-5-4-10(7-12(11)15(18)19)22(20,21)9-3-1-2-8(6-9)14(16)17/h1-7H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,22,16,15,19,14,13,18,12,11,21,17,2,10,9,7,8,5,6,3,4,1/E:(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1,20.1,21.1/rA:29SFO1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s1;s1;;;;;s5s6;s7s8;s1;s1;s11;s12;s11;s12;s9s13;s10s14;s15;s16;s2s17s19;s18s20;s13;s14;s15;s16;s19;s20;s22;/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-13983.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=000227097-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">000227097</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">32 19 16 16 16 16 16 16 14 14 12 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="29">31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 1 0 0 0 0 0 0 2 2 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="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000039 0.000010 0.010364 0.002580</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.422414e-07</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">1862.0541674132</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">242</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">568</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">242</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">83</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">83</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.263185"
                                 y3="-0.576003"
                                 z3="-1.845263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="4.36938"
                                 y3="2.119074"
                                 z3="0.964227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.242669"
                                 y3="-2.078199"
                                 z3="-2.241957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.803944"
                                 y3="0.534581"
                                 z3="-2.915079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.856274"
                                 y3="-2.047763"
                                 z3="1.231318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.38431"
                                 y3="-0.35064"
                                 z3="1.250635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.53895"
                                 y3="0.851827"
                                 z3="1.630002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.473628"
                                 y3="2.170769"
                                 z3="0.101624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="4.223134"
                                 y3="-0.83364"
                                 z3="0.987472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-4.599892"
                                 y3="1.081036"
                                 z3="0.777725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.177285"
                                 y3="0.251678"
                                 z3="-0.922625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.630597"
                                 y3="-0.797673"
                                 z3="-0.538493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.12007"
                                 y3="-0.569064"
                                 z3="-0.299812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.563085"
                                 y3="0.234047"
                                 z3="-0.385182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.276063"
                                 y3="1.653263"
                                 z3="-0.974653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.681534"
                                 y3="-2.017834"
                                 z3="0.155561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.219584"
                                 y3="0.049331"
                                 z3="0.336263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.583917"
                                 y3="0.01102"
                                 z3="0.562861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.370076"
                                 y3="2.263927"
                                 z3="-0.33064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.724197"
                                 y3="-2.20218"
                                 z3="1.094164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.328911"
                                 y3="1.46406"
                                 z3="0.322043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.679364"
                                 y3="-1.185062"
                                 z3="1.307008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.044801"
                                 y3="-1.661142"
                                 z3="-0.31519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.530824"
                                 y3="1.152446"
                                 z3="-0.979777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.531425"
                                 y3="2.239721"
                                 z3="-1.522706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.947247"
                                 y3="-2.80282"
                                 z3="-0.055016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.498433"
                                 y3="3.349708"
                                 z3="-0.325462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.79335"
                                 y3="-3.140452"
                                 z3="1.652192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.495902"
                                 y3="-1.302817"
                                 z3="2.024361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a22 a29" order="S"/>
                        </bondArray>
                        <formula concise="C12H7FN2O6S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">319.2016031999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H7FN2O6S/c13-11-5-4-10(7-12(11)15(18)19)22(20,21)9-3-1-2-8(6-9)14(16)17/h1-7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,22,16,15,19,14,13,18,12,11,21,17,2,10,9,7,8,5,6,3,4,1/E:(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1,20.1,21.1/rA:29SFO1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s1;s1;;;;;s5s6;s7s8;s1;s1;s11;s12;s11;s12;s9s13;s10s14;s15;s16;s2s17s19;s18s20;s13;s14;s15;s16;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 6.051226 0.000000 1.633967 6.702720 0.000000 1.634112 6.657546 2.893978 0.000000 5.348025 4.206798 5.012256 6.751203 0.000000 6.444344 2.685442 6.451289 7.512075 2.283746 0.000000 6.476871 10.011202 7.550115 6.571049 9.840569 10.995793 0.000000 5.391007 8.885131 6.766798 5.024360 9.405290 10.239955 2.282643 0.000000 5.312045 2.956425 5.274679 6.509489 1.291566 1.284863 9.927332 9.243639 0.000000 5.332248 9.031066 6.523009 5.323968 9.027839 10.097407 1.288698 1.288632 9.030823 0.000000 1.900334 4.151728 2.835925 2.824035 4.135684 4.773354 7.209986 6.055148 3.755474 6.079046 0.000000 1.904364 6.838516 2.837369 2.847177 5.899213 7.253257 4.764288 4.159834 6.049465 3.752158 3.022068 0.000000 2.840488 3.726027 3.094196 4.075231 2.746874 3.620339 8.025192 7.151552 2.479915 7.002985 1.396552 3.765200 0.000000 2.842104 7.309809 4.082444 3.096010 7.001993 8.135038 3.646696 2.763702 7.005491 2.493657 3.778826 1.399101 4.752285 0.000000 2.845500 3.680332 4.074036 3.056654 5.022090 5.083820 7.339682 5.872404 4.326644 6.158337 1.406024 3.827009 2.471132 4.135300 0.000000 2.844976 7.374382 3.074784 4.088253 5.641406 7.341994 5.028776 5.034192 6.079432 4.301964 3.806050 1.404670 4.093714 2.478004 4.847857 0.000000 4.156895 2.449532 4.476117 5.195716 2.367340 2.383714 8.889864 7.983800 1.486884 7.899589 2.407640 5.000687 1.412776 5.830426 2.840488 5.322291 0.000000 4.143781 8.237713 5.184072 4.483128 7.748669 9.001829 2.380735 2.380933 7.864082 1.491075 4.993359 2.383784 5.797945 1.410895 5.355401 2.810908 6.807381 0.000000 4.158527 2.386395 5.199332 4.443463 4.820702 4.292085 8.269875 6.857975 3.842677 7.155988 2.412953 5.042022 2.844168 5.334741 1.408733 5.914847 2.463911 6.428372 0.000000 4.164284 8.307163 4.466248 5.220274 6.583711 8.318688 4.187710 4.813349 7.081645 3.794453 5.030946 2.415403 5.298789 2.854755 5.928450 1.414958 6.400957 2.433034 6.922990 0.000000 4.665000 1.387090 5.352250 5.331358 3.665760 2.894838 8.984684 7.837579 2.553792 7.951118 2.765604 5.518395 2.445730 6.060422 2.435447 6.103758 1.419018 7.067992 1.408952 7.118820 0.000000 4.688075 8.707301 5.364251 5.389919 7.585237 9.102177 2.776923 3.653137 7.916759 2.502541 5.533762 2.784491 6.049360 2.474562 6.149660 2.451666 7.075419 1.411905 7.153540 1.411445 7.556714 0.000000 2.974130 4.618507 2.670964 4.438014 2.413006 3.914274 8.222656 7.572793 2.669611 7.270897 2.186422 3.782062 1.094777 4.982896 3.465708 3.772851 2.174908 5.937134 3.938554 5.002234 3.438298 5.968605 0.000000 2.979730 7.233695 4.440994 2.666321 7.478322 8.359626 3.993763 2.445587 7.309621 2.715687 3.816375 2.192739 5.005673 1.094550 3.839692 3.472889 6.001335 2.188970 5.067109 3.948688 6.010685 3.465902 5.412421 0.000000 2.943425 4.574854 4.386928 2.574765 6.084553 6.160510 6.979633 5.262486 5.419895 5.741511 2.174752 3.856005 3.450875 3.859104 1.094889 5.083359 3.934434 5.123743 2.191402 6.097341 3.439575 6.121043 4.354898 3.294588 0.000000 2.937965 7.316449 2.593007 4.397584 5.029769 6.914226 6.105691 6.098892 5.630035 5.396259 3.820516 2.172863 3.802371 3.455793 5.064140 1.095319 5.064617 3.905316 6.062386 2.199758 6.052600 3.454955 3.213016 4.359705 5.455988 0.000000 5.034634 2.584221 6.182524 5.053390 5.779272 4.950247 8.640762 7.083921 4.711559 7.533267 3.420501 5.856197 3.937079 5.943894 2.189421 6.820118 3.442445 6.995065 1.093354 7.753365 2.159774 7.835450 5.031352 5.527162 2.556283 7.056873 0.000000 5.020988 8.912946 5.050761 6.190603 6.751933 8.649764 4.845318 5.782444 7.415813 4.674318 5.822557 3.411702 5.879120 3.948564 6.814700 2.176307 6.932659 3.426866 7.733040 1.093861 7.775147 2.174333 5.428320 5.042336 7.076748 2.537056 8.604433 0.000000 5.780843 9.561718 6.423141 6.434645 8.422749 9.956098 2.426100 3.970291 8.793000 2.692150 6.579227 3.877288 7.050621 3.450164 7.144793 3.453162 8.012909 2.166533 8.087604 2.193868 8.472378 1.093250 6.955767 4.349103 7.099667 4.377987 8.722865 2.532606 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H7FN2O6S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.285099"
                                 y3="-0.591188"
                                 z3="1.750785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-4.366422"
                                 y3="2.150809"
                                 z3="-0.980907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.216644"
                                 y3="-2.10139"
                                 z3="2.12145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.830399"
                                 y3="0.499463"
                                 z3="2.838651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.849552"
                                 y3="-2.00945"
                                 z3="-1.33054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.379812"
                                 y3="-0.31436"
                                 z3="-1.308908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.539642"
                                 y3="0.910088"
                                 z3="-1.725679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.481176"
                                 y3="2.198088"
                                 z3="-0.16646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-4.216582"
                                 y3="-0.800717"
                                 z3="-1.061473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="4.605052"
                                 y3="1.121664"
                                 z3="-0.863984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.161525"
                                 y3="0.252023"
                                 z3="0.85215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.645498"
                                 y3="-0.785944"
                                 z3="0.432459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.106724"
                                 y3="-0.557942"
                                 z3="0.218973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.575816"
                                 y3="0.249795"
                                 z3="0.293761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.261781"
                                 y3="1.652219"
                                 z3="0.931541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.694113"
                                 y3="-1.992532"
                                 z3="-0.285093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.210539"
                                 y3="0.071005"
                                 z3="-0.399051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.591639"
                                 y3="0.046344"
                                 z3="-0.664016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.360129"
                                 y3="2.273596"
                                 z3="0.305403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.73177"
                                 y3="-2.15746"
                                 z3="-1.232813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.32157"
                                 y3="1.485052"
                                 z3="-0.35715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.684454"
                                 y3="-1.13515"
                                 z3="-1.431437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.029993"
                                 y3="-1.65001"
                                 z3="0.213028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.545705"
                                 y3="1.156604"
                                 z3="0.905995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.514846"
                                 y3="2.229102"
                                 z3="1.486586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.9620"
                                 y3="-2.782407"
                                 z3="-0.085516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.489883"
                                 y3="3.3591"
                                 z3="0.321719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.799001"
                                 y3="-3.084788"
                                 z3="-1.809072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.497136"
                                 y3="-1.238041"
                                 z3="-2.155423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a22 a29" order="S"/>
                        </bondArray>
                        <formula concise="C12H7FN2O6S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">319.2016031999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H7FN2O6S/c13-11-5-4-10(7-12(11)15(18)19)22(20,21)9-3-1-2-8(6-9)14(16)17/h1-7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,22,16,15,19,14,13,18,12,11,21,17,2,10,9,7,8,5,6,3,4,1/E:(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1,20.1,21.1/rA:29SFO1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s1;s1;;;;;s5s6;s7s8;s1;s1;s11;s12;s11;s12;s9s13;s10s14;s15;s16;s2s17s19;s18s20;s13;s14;s15;s16;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4267912 0.1270162 0.1233414</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= 11325 NPrTT= 59135 LenC2= 9337 LenP2D= 29583.</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= 242 RedAO= T EigKep= 5.13D-04 NBF= 242</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242</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= 224 224 224 224 225 MxSgAt= 29 MxSgA2= 29.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1517.57094576029</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1515.31255442260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.258391337694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1513.76739136043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.545163062173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1515.70797679764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.940585437213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1516.26418638031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.556209582672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1515.93097610137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.333210278942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1517.91499144678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.984015345409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.12330095808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.208309511307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.20914969586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085848737777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.43883942608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.229689730223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.46757480030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028735374213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.48598461386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018409813566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.48657521066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000590596802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.48690901644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000333805770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.48705125019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000142233758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.48713387920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082629004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.48716314076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029261563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.48716745775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004316989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.48727318842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000105730674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.48727110512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002083304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.48727324535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002140232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.48727319222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000053136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.48727381738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000625169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.48727385002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.48727385135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.48727385146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.48727385148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.48727385147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1518.48727385149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1518.48727385</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">29</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.512627543528e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.292590441085e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.399421456292e+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=439654834.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      197596 IEndB=      197596 NGot=   939524096 MDV=   507043595</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   507043595 LenY=   506984590</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=  29403 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523560 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=439466170.</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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 1.47D-14 1.11D-09 XBig12= 6.63D+02 8.90D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 1.47D-14 1.11D-09 XBig12= 8.31D+02 6.23D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 1.47D-14 1.11D-09 XBig12= 1.67D+00 1.55D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 1.47D-14 1.11D-09 XBig12= 3.20D-03 5.67D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">86 vectors produced by pass 4 Test12= 1.47D-14 1.11D-09 XBig12= 1.15D-06 9.86D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">30 vectors produced by pass 5 Test12= 1.47D-14 1.11D-09 XBig12= 1.31D-10 1.72D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.47D-14 1.11D-09 XBig12= 3.89D-14 3.55D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.53D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 467 with 90 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 195.04 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">246.916 8.429 198.188 -2.395 21.111 140.023</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">462.605 11.838 545.900 -7.025 91.924 315.808</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">PT2436.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Jan  8 09:00:04 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="83">-88.32834 -24.33068 -18.83097 -18.82936 -18.82935 -18.82922 -18.79483 -18.79470 -14.24469 -14.24006 -10.06510 -10.02638 -10.01520 -10.00412 -10.00248 -9.99067 -9.98852 -9.98351 -9.98190 -9.98032 -9.97661 -9.97405 -7.92034 -5.94016 -5.93821 -5.93751 -1.16655 -1.14130 -1.13947 -1.00066 -0.98644 -0.98487 -0.91057 -0.87007 -0.86083 -0.79203 -0.78307 -0.76522 -0.75329 -0.69385 -0.68720 -0.67899 -0.62820 -0.61248 -0.59395 -0.56574 -0.54278 -0.53556 -0.51613 -0.51037 -0.49869 -0.49794 -0.49491 -0.49358 -0.48922 -0.46902 -0.46412 -0.45936 -0.45775 -0.44958 -0.44805 -0.42887 -0.42460 -0.40636 -0.39688 -0.39314 -0.38704 -0.37930 -0.36978 -0.30892 -0.30544 -0.29960 -0.29628 -0.29453 -0.29191 -0.28657 -0.28470 -0.28102 -0.27136 -0.27023 -0.26802 -0.26604 -0.26332</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="159">-0.16928 -0.16741 -0.12532 -0.10924 -0.10413 -0.09542 -0.08739 -0.04208 -0.03723 -0.02259 -0.01619 0.03144 0.03627 0.04634 0.05760 0.07944 0.08415 0.09068 0.09608 0.10744 0.11396 0.11993 0.12662 0.13795 0.14772 0.15429 0.16546 0.17898 0.18808 0.19622 0.20179 0.20823 0.21001 0.22359 0.23652 0.25212 0.26279 0.27027 0.27198 0.27793 0.28167 0.28520 0.29848 0.30072 0.30870 0.31105 0.32307 0.32428 0.33139 0.33174 0.33643 0.34310 0.34768 0.35507 0.35974 0.36133 0.36911 0.37821 0.41292 0.42209 0.43265 0.43527 0.43901 0.45038 0.46332 0.47095 0.47303 0.48682 0.50212 0.50896 0.51692 0.52392 0.54135 0.54546 0.54825 0.55061 0.55222 0.57491 0.59071 0.60474 0.61217 0.62510 0.63538 0.64088 0.64959 0.65214 0.66092 0.66947 0.69490 0.70562 0.71032 0.72556 0.73391 0.75428 0.76308 0.77561 0.78487 0.79840 0.81424 0.82409 0.85145 0.86780 0.87833 0.88029 0.88581 0.91891 0.92935 0.93376 0.94223 0.95446 0.96760 0.98698 1.02443 1.02730 1.05706 1.07153 1.10782 1.12597 1.14453 1.21339 1.26674 1.27420 1.32660 1.33917 1.36515 1.40751 1.41953 1.48841 1.51914 1.52058 1.70038 1.72030 1.90470 5.03192 5.07738 5.14549 7.42081 22.16952 22.21906 22.45984 22.49113 22.50250 22.51035 22.56361 22.58683 22.62033 22.63161 22.69628 22.71855 31.30499 31.31280 41.40942 41.41346 41.41981 41.42118 41.51989 41.52725 52.94222 191.67794</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">S F O O O O O O N N C 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="29">0.879826 -0.138913 -0.510202 -0.511794 -0.188936 -0.158424 -0.189699 -0.187155 0.024635 0.025421 -0.062758 -0.016719 -0.327533 -0.376813 -0.201973 -0.240260 0.265966 0.403980 -0.306067 -0.170331 0.237950 -0.348212 0.329942 0.331302 0.299084 0.295046 0.285107 0.259211 0.298320</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">S F O O O O O O N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">0.879826 -0.138913 -0.510202 -0.511794 -0.188936 -0.158424 -0.189699 -0.187155 0.024635 0.025421 -0.062758 -0.016719 0.002409 -0.045511 0.097111 0.054786 0.265966 0.403980 -0.020960 0.088880 0.237950 -0.049892</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">4.63192116e-01 5.45668054e-02 -9.14801655e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.46915789e+02 8.42878436e+00 1.98188411e+02 -2.39483146e+00 2.11106272e+01 1.40023394e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.8155 -2.2536 -0.0006 0.0009 0.0020 8.2112 15.4536 24.2472 27.8119</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="81">15.2866 24.1237 27.8037 33.4921 56.6156 93.0830 103.2093 118.1020 143.8929 161.4121 193.6069 203.3553 211.9604 222.8314 236.4405 273.3487 316.1171 335.2825 370.7087 383.1162 388.0406 408.7279 426.8915 432.1133 452.3696 514.2291 518.4703 528.0923 558.6790 608.4296 636.3940 655.1786 672.6485 678.6351 688.7893 703.4470 734.3573 756.3566 782.5276 804.9853 824.5636 834.3188 844.9624 932.6233 936.7009 945.9381 962.1157 976.4357 981.5021 1010.5139 1052.0632 1059.9261 1069.1487 1080.5466 1098.9375 1138.7545 1171.1766 1199.1533 1209.7328 1212.7423 1239.6512 1266.6118 1364.1532 1377.5753 1393.6863 1402.4941 1403.2702 1426.1334 1447.2827 1459.5607 1584.9812 1587.1691 1599.8984 1603.5952 3154.0325 3160.7137 3166.0643 3168.6793 3170.9952 3185.2567 3189.1393</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">10.1557 9.9348 9.8989 10.7575 11.9434 12.8235 9.2474 9.1476 5.6814 6.3852 6.0535 12.7765 10.0308 12.3679 8.9903 10.4954 9.3613 8.4091 9.8502 9.0021 9.5298 9.1341 3.4237 3.8539 9.8430 6.7878 6.4625 5.2667 5.1772 8.6327 7.3194 8.3645 3.5274 6.3969 8.2594 4.0681 4.8413 8.5538 14.8278 10.4292 1.4468 6.9859 1.4269 2.7136 2.5912 1.4532 1.3978 1.4170 4.7010 1.3679 1.9480 1.9061 6.9484 1.9894 2.4450 1.3689 1.1286 8.3669 3.8829 9.6049 1.3979 1.3303 5.4903 8.4658 9.2394 6.5282 8.0516 3.0506 2.3899 2.8580 7.0229 7.8193 7.9914 7.8634 1.0892 1.0905 1.0922 1.0925 1.0934 1.0965 1.0976</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0014 0.0034 0.0045 0.0071 0.0226 0.0655 0.0580 0.0752 0.0693 0.0980 0.1337 0.3113 0.2655 0.3618 0.2961 0.4620 0.5512 0.5570 0.7976 0.7785 0.8455 0.8990 0.3676 0.4240 1.1868 1.0575 1.0235 0.8654 0.9521 1.8828 1.7465 2.1155 0.9403 1.7358 2.3087 1.1860 1.5382 2.8831 5.3497 3.9818 0.5796 2.8651 0.6002 1.3906 1.3395 0.7661 0.7623 0.7960 2.6682 0.8230 1.2704 1.2616 4.6796 1.3685 1.7397 1.0459 0.9121 7.0886 3.3480 8.3230 1.2657 1.2575 6.0197 9.4656 10.5737 7.5657 9.3415 3.6556 2.9494 3.5872 10.3947 11.6056 12.0520 11.9138 6.3842 6.4185 6.4505 6.4629 6.4775 6.5545 6.5771</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">2.3078 2.2247 1.0412 0.3019 0.9856 5.9628 3.1438 1.5554 2.7778 1.3865 1.4543 1.3950 0.3327 5.7580 6.6961 0.7577 3.3276 0.5188 1.7859 3.0478 28.6162 1.3993 3.9883 0.5615 99.4979 1.6007 58.1864 14.6122 49.5133 6.0064 11.1624 13.0436 11.9750 5.8407 13.8486 25.1073 3.7813 13.2130 55.4474 45.5954 40.4654 34.2573 31.6245 44.3464 28.4705 12.1555 4.2991 0.5717 1.4927 1.2251 43.4663 53.4654 8.2146 21.4158 18.3428 23.3613 23.4305 202.1689 87.0297 203.5896 23.4991 0.6775 26.6305 72.8740 26.4779 22.2446 20.1832 59.4787 32.3113 110.9622 0.1659 26.5301 17.1846 16.8342 2.8954 3.7301 17.7164 11.1833 9.8810 2.2423 1.9772</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">16 9 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="7047">0.00 0.03 -0.09 -0.07 -0.05 -0.04 0.01 0.03 -0.09 0.00 0.04 -0.09 -0.17 -0.08 0.20 -0.15 -0.06 0.20 0.18 -0.03 0.17 0.23 -0.09 0.25 -0.14 -0.06 0.15 0.17 -0.04 0.16 -0.02 0.01 -0.08 0.01 0.05 -0.08 -0.06 -0.01 0.02 0.08 0.00 0.02 0.01 0.02 -0.17 -0.05 0.10 -0.18 -0.08 -0.03 0.04 0.09 0.01 0.04 -0.01 0.00 -0.15 -0.03 0.12 -0.16 -0.05 -0.03 -0.05 0.04 0.07 -0.06 -0.08 -0.01 0.09 0.12 -0.04 0.10 0.05 0.05 -0.24 -0.09 0.13 -0.26 0.01 0.00 -0.22 -0.08 0.16 -0.24 0.05 0.08 -0.04 0.01 0.11 0.02 -0.16 -0.07 0.13 0.03 0.12 0.09 0.04 0.15 -0.04 0.25 0.04 -0.30 0.03 -0.16 0.00 0.07 -0.16 -0.02 0.20 -0.14 0.05 0.10 -0.04 -0.11 0.10 -0.12 0.01 -0.03 0.06 0.04 -0.03 0.06 -0.02 0.04 0.03 -0.04 0.04 0.00 0.00 -0.14 0.05 0.13 -0.12 0.08 -0.05 0.01 -0.01 -0.01 0.02 -0.04 -0.02 -0.19 0.00 0.16 -0.15 0.03 -0.08 -0.11 -0.03 0.10 -0.08 -0.03 -0.06 0.12 0.04 -0.11 0.10 -0.01 0.02 -0.19 0.06 0.17 -0.16 0.12 -0.06 -0.27 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                  <atom elementType="H"
                        id="a23"
                        x3="2.044801"
                        y3="-1.661142"
                        z3="-0.31519"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.530824"
                        y3="1.152446"
                        z3="-0.979777"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.531425"
                        y3="2.239721"
                        z3="-1.522706"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.947247"
                        y3="-2.80282"
                        z3="-0.055016"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.498433"
                        y3="3.349708"
                        z3="-0.325462"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.79335"
                        y3="-3.140452"
                        z3="1.652192"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.495902"
                        y3="-1.302817"
                        z3="2.024361"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">319.2016031999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H7FN2O6S/c13-11-5-4-10(7-12(11)15(18)19)22(20,21)9-3-1-2-8(6-9)14(16)17/h1-7H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,22,16,15,19,14,13,18,12,11,21,17,2,10,9,7,8,5,6,3,4,1/E:(16,17)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1,20.1,21.1/rA:29SFO1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;s1;s1;;;;;s5s6;s7s8;s1;s1;s11;s12;s11;s12;s9s13;s10s14;s15;s16;s2s17s19;s18s20;s13;s14;s15;s16;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
