<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000036970</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-2.9218"
                        y3="0.7191"
                        z3="1.1935"/>
                  <atom elementType="F"
                        id="a2"
                        x3="1.9486"
                        y3="0.3838"
                        z3="-2.3446"/>
                  <atom elementType="F"
                        id="a3"
                        x3="2.6968"
                        y3="1.8203"
                        z3="-0.8891"/>
                  <atom elementType="F"
                        id="a4"
                        x3="3.1496"
                        y3="-0.2905"
                        z3="-0.6622"/>
                  <atom elementType="F"
                        id="a5"
                        x3="2.0567"
                        y3="-0.0722"
                        z3="1.8604"/>
                  <atom elementType="F" id="a6" x3="1.7090" y3="2.0274" z3="1.3910"/>
                  <atom elementType="F" id="a7" x3="0.0535" y3="0.7671" z3="2.0043"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-0.0289"
                        y3="1.3521"
                        z3="-0.6601"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-1.6496"
                        y3="-2.5100"
                        z3="0.2256"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.2870"
                        y3="-1.0614"
                        z3="-0.2933"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.9178"
                        y3="0.3838"
                        z3="-0.1859"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.0955"
                        y3="-1.2078"
                        z3="0.4414"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.2606"
                        y3="-2.1845"
                        z3="0.1665"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.1801"
                        y3="0.5813"
                        z3="-1.0292"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.1938"
                        y3="0.7876"
                        z3="1.2727"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.1811"
                        y3="-0.2459"
                        z3="0.0115"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.6864"
                        y3="-3.5860"
                        z3="-0.0175"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.6569"
                        y3="-0.0486"
                        z3="-1.2439"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.6811"
                        y3="0.9419"
                        z3="-1.2506"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.9251"
                        y3="1.4424"
                        z3="0.0094"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.0904"
                        y3="-1.2394"
                        z3="-1.3612"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.9293"
                        y3="-1.1546"
                        z3="1.5220"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.5385"
                        y3="-2.0750"
                        z3="1.2173"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.1760"
                        y3="-2.1504"
                        z3="-0.4277"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.0408"
                        y3="-3.8867"
                        z3="0.8119"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.1822"
                        y3="-3.7097"
                        z3="-0.9803"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.5142"
                        y3="-4.3062"
                        z3="-0.0064"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.1464"
                        y3="1.2052"
                        z3="-1.6145"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.7874"
                        y3="-2.6277"
                        z3="-0.7301"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.3081"
                        y3="-0.5715"
                        z3="-2.1250"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.2118"
                        y3="1.2707"
                        z3="-2.1345"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.6444"
                        y3="2.1984"
                        z3="0.2911"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
               </bondArray>
               <formula concise="C 11 H 12 F 6 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">310.1719191999999</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/C11H12F6O2S/c1-2-6(8(18)7-4-3-5-20-7)9(19,10(12,13)14)11(15,16)17/h3-6,8,18-19H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,19,18,20,10,16,12,11,14,15,2,3,4,5,6,7,9,8,1/E:(10,11)(12,13,14,15,16,17)/CRV:3.3,4.3,5.3,7.3/rA:32SFFFFFFOOCCCCCCC3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s8s10;s9s10;s10;s2s3s4s11;s5s6s7s11;s1s12;s13;s16;s18;s1s19;s10;s12;s13;s13;s17;s17;s17;s8;s9;s18;s19;s20;/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-5003.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=000036970.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000036970</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">32 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 3 4 5 6 7 8 8 9 9 10 10 10 10 11 11 12 12 13 13 13 16 17 17 17 18 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">16 20 14 14 14 15 15 15 11 28 12 29 11 12 13 21 14 15 16 22 17 23 24 18 25 26 27 19 30 20 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.6962 1.7123 1.3501 1.3497 1.3545 1.3525 1.3478 1.355 1.4348 0.9728 1.4315 0.9727 1.5805 1.5724 1.5558 1.1003 1.5309 1.5384 1.5128 1.0946 1.5257 1.0924 1.0919 1.357 1.0932 1.0938 1.0973 1.4248 1.0823 1.3775 1.0821 1.0809</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">16 11 12 11 11 11 12 12 13 8 8 8 10 10 14 9 9 9 10 10 16 10 10 10 17 17 23 2 2 2 3 3 4 5 5 5 6 6 7 1 1 12 13 13 13 25 25 26 16 16 19 18 18 20 1 1 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">20 28 29 12 13 21 13 21 21 10 14 15 14 15 15 10 16 22 16 22 22 17 23 24 23 24 24 3 4 11 4 11 11 6 7 11 7 11 11 12 18 18 25 26 27 26 27 27 19 30 30 20 31 31 19 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">90.8192 107.5802 108.2405 113.8464 112.9683 106.5694 110.1752 106.3386 106.3707 109.3469 105.9578 104.7489 114.1812 112.0881 109.9066 110.7671 104.9389 104.584 116.0371 108.8591 111.0139 113.0755 111.7835 109.9534 107.6872 106.1755 107.8822 107.5208 107.0109 112.113 106.7804 112.1425 110.9714 107.6233 107.019 111.0747 106.7514 113.1565 110.9143 118.4953 114.1337 127.3709 112.5461 112.5512 108.5281 111.375 104.9101 106.4043 110.9452 124.7438 124.3111 112.0612 124.5822 123.3566 112.0407 120.3422 127.6171</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="82">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">20 20 16 16 28 28 28 29 29 29 12 12 12 13 13 13 21 21 21 11 11 11 13 13 13 21 21 21 11 11 11 12 12 12 21 21 21 8 8 8 10 10 10 15 15 15 8 8 8 10 10 10 14 14 14 9 9 10 10 22 22 10 10 10 23 23 23 24 24 24 1 1 12 12 16 16 30 30 18 18 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 1 1 1 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">16 16 20 20 11 11 11 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="82">12 18 19 32 10 14 15 10 16 22 8 14 15 8 14 15 8 14 15 9 16 22 9 16 22 9 16 22 17 23 24 17 23 24 17 23 24 2 3 4 2 3 4 2 3 4 5 6 7 5 6 7 5 6 7 1 18 1 18 1 18 25 26 27 25 26 27 25 26 27 19 30 19 30 20 31 20 31 1 32 1 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="82">-179.9751 -0.0088 0.0036 -179.9807 -66.8909 56.6094 172.8076 -60.7273 65.2207 -177.8486 -54.8537 -173.3478 60.8476 178.4989 60.0048 -65.7998 62.0447 -56.4494 177.746 176.0153 56.5367 -69.5219 -55.8912 -175.3699 58.5716 58.9829 -60.4957 173.4457 -176.4211 61.8504 -57.9434 55.0047 -66.7238 173.4824 -59.8491 178.4224 58.6286 -60.4058 60.6698 179.9954 59.9989 -178.9255 -59.5999 -173.0596 -51.984 67.3416 178.4578 -60.3633 59.5726 59.998 -178.8232 -58.8873 -68.108 53.0708 173.0067 112.9098 -67.0515 -124.4903 55.5484 0.4729 -179.4884 -83.4405 43.4081 160.9039 40.5632 167.4118 -75.0924 155.9091 -77.2424 40.2534 0.0115 -179.9811 179.9742 -0.0184 -0.0086 179.9837 179.984 -0.0237 0.0022 179.985 -179.9903 -0.0074</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">181</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 11026 NPrTT= 56400 LenC2= 9941 LenP2D= 32121.</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= 232 RedAO= T EigKep= 1.30D-03 NBF= 232</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</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 14 out of a maximum of 181</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="90">0.00194 0.00305 0.00417 0.00492 0.00655 0.00680 0.00814 0.01232 0.01431 0.01564 0.01948 0.02097 0.02172 0.02225 0.02338 0.03534 0.03861 0.04457 0.04783 0.04913 0.05195 0.05326 0.05612 0.05682 0.05815 0.06536 0.07666 0.07969 0.08089 0.08330 0.08624 0.08857 0.09195 0.12151 0.14892 0.15567 0.15840 0.15911 0.15999 0.16007 0.16060 0.16309 0.16613 0.17290 0.19104 0.20186 0.20596 0.22109 0.22396 0.23311 0.24193 0.24592 0.24899 0.25292 0.25413 0.25875 0.26895 0.27576 0.28255 0.28931 0.29784 0.30763 0.31517 0.33409 0.33491 0.33699 0.33980 0.34371 0.34402 0.34582 0.34804 0.35666 0.35731 0.35825 0.35906 0.39650 0.40722 0.42747 0.43725 0.46028 0.47440 0.49063 0.52076 0.52718 0.52905 0.54050 0.54318 0.54978 0.55368 0.56616</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.08524657D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00289487 0.00000432 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000290 0.00000012 0.00000012</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="171">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="171">3.42440 3.37874 2.68261 2.64304 2.67026 2.67481 2.63647 2.67317 2.74195 1.89118 2.79494 1.87481 2.99637 2.97672 2.95410 2.09396 2.96885 2.96411 2.86593 2.08352 2.91721 2.08574 2.08193 2.64342 2.08551 2.09100 2.08784 2.72379 2.06634 2.61908 2.06369 2.05745 1.58010 1.91285 1.89631 1.92844 2.00188 1.83348 1.94889 1.88080 1.86145 1.99607 1.85020 1.79812 1.89909 1.99235 1.92132 1.95033 1.91254 1.79276 1.97662 1.89407 1.92881 1.96484 1.90299 1.92510 1.91736 1.87861 1.87269 1.87043 1.84858 1.89804 1.87164 1.97616 1.99119 1.85680 1.86419 1.97127 1.86314 1.96915 1.93240 2.07940 1.92403 2.27150 1.95145 1.93908 1.92334 1.89656 1.87328 1.87740 1.98993 2.15679 2.13641 1.97636 2.15546 2.15131 1.95424 2.07967 2.24913 -3.03004 -0.01235 0.00681 -3.11825 -0.38238 1.70991 -2.55461 -1.42436 0.78119 2.83173 -0.54929 -2.61402 1.51561 -2.77068 1.44776 -0.70578 1.47458 -0.59016 -2.74370 -2.82878 1.28429 -0.86430 -0.57844 -2.74856 1.38603 1.46028 -0.70985 -2.85844 -2.45416 1.69660 -0.35554 1.61810 -0.51433 -2.56647 -0.43230 -2.56473 1.66632 -0.97174 1.10527 -3.03066 1.18281 -3.02337 -0.87611 -2.90496 -0.82794 1.31931 -2.73930 -0.63267 1.45422 1.36923 -2.80733 -0.72044 -0.77225 1.33438 -2.86192 1.37869 -1.61062 -2.71397 0.57992 -0.58467 2.70921 -1.06068 1.06155 3.14063 1.06361 -3.09735 -1.01826 3.09729 -1.06366 1.01542 0.01510 -3.13792 3.01500 -0.13802 -0.01035 3.12063 -3.14066 -0.00968 0.00038 3.12343 -3.13063 -0.00758</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="171">0.00000 0.00006 -0.00003 -0.00002 -0.00011 0.00003 0.00003 -0.00005 0.00023 0.00002 0.00010 0.00005 -0.00015 -0.00004 -0.00001 -0.00003 -0.00002 0.00002 -0.00001 0.00004 0.00002 -0.00014 0.00007 -0.00005 0.00011 -0.00005 0.00003 0.00007 -0.00003 -0.00006 -0.00001 0.00002 0.00006 0.00000 0.00006 0.00009 0.00012 -0.00010 -0.00022 0.00005 0.00006 -0.00006 0.00000 0.00010 0.00006 -0.00006 -0.00004 -0.00011 0.00004 0.00005 0.00002 0.00001 -0.00001 -0.00017 0.00005 0.00006 -0.00001 0.00011 -0.00003 -0.00007 -0.00003 0.00001 -0.00010 0.00014 0.00004 0.00004 -0.00001 -0.00007 -0.00004 0.00008 -0.00001 0.00002 -0.00006 0.00004 0.00006 -0.00005 0.00005 -0.00002 -0.00004 0.00001 0.00004 -0.00001 -0.00003 0.00003 -0.00002 -0.00002 -0.00007 0.00001 0.00006 -0.00003 -0.00003 0.00004 0.00002 -0.00005 -0.00002 -0.00002 0.00002 -0.00001 0.00003 -0.00004 -0.00005 0.00000 0.00007 0.00007 0.00012 0.00000 -0.00001 0.00004 -0.00005 -0.00003 -0.00004 0.00002 0.00004 0.00002 0.00000 0.00002 0.00000 -0.00006 0.00003 0.00000 -0.00010 0.00000 -0.00003 -0.00007 0.00002 -0.00001 0.00004 0.00004 0.00005 0.00001 0.00001 0.00001 -0.00006 -0.00006 -0.00005 -0.00006 0.00000 0.00000 -0.00002 0.00004 0.00004 -0.00002 0.00004 0.00004 0.00003 0.00004 -0.00007 -0.00006 -0.00004 -0.00003 0.00005 0.00003 0.00003 -0.00001 -0.00004 -0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00004 -0.00001 -0.00002 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="171">-0.00005 -0.00008 0.00013 -0.00006 -0.00004 -0.00011 0.00008 0.00004 -0.00005 0.00009 -0.00002 0.00002 -0.00009 -0.00006 0.00013 0.00001 0.00002 0.00009 0.00004 0.00005 0.00000 -0.00015 0.00007 0.00005 0.00002 -0.00004 0.00005 -0.00001 -0.00001 0.00004 0.00000 0.00000 0.00013 -0.00006 0.00000 0.00005 -0.00020 -0.00023 0.00001 0.00022 0.00017 0.00004 0.00013 0.00019 -0.00006 -0.00029 0.00004 -0.00021 -0.00032 0.00028 0.00001 0.00008 0.00019 0.00022 -0.00027 0.00011 -0.00044 0.00028 0.00010 0.00002 -0.00011 -0.00010 0.00004 0.00012 0.00002 0.00031 0.00004 -0.00042 -0.00019 0.00012 0.00015 -0.00007 -0.00010 0.00009 -0.00013 0.00019 -0.00014 0.00005 0.00012 -0.00010 0.00002 -0.00007 0.00004 0.00005 0.00001 -0.00006 -0.00011 0.00007 0.00004 0.00025 -0.00031 0.00032 0.00016 0.00178 0.00181 0.00199 -0.00007 -0.00045 -0.00023 0.00055 0.00040 0.00060 0.00066 0.00051 0.00071 0.00071 0.00056 0.00076 -0.00118 -0.00060 -0.00091 -0.00141 -0.00082 -0.00113 -0.00106 -0.00048 -0.00079 -0.00172 -0.00111 -0.00114 -0.00162 -0.00102 -0.00105 -0.00200 -0.00140 -0.00142 0.00009 0.00012 0.00029 0.00018 0.00021 0.00038 -0.00020 -0.00017 0.00000 0.00069 0.00087 0.00081 0.00069 0.00087 0.00081 0.00095 0.00113 0.00107 -0.00017 0.00053 -0.00069 0.00002 -0.00043 0.00027 -0.00094 -0.00083 -0.00091 -0.00144 -0.00133 -0.00142 -0.00140 -0.00129 -0.00138 0.00022 -0.00020 -0.00043 -0.00085 0.00002 -0.00005 0.00044 0.00037 -0.00026 -0.00008 -0.00019 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="171">-0.00006 0.00007 -0.00053 0.00002 -0.00008 0.00018 -0.00025 -0.00022 0.00056 -0.00014 0.00006 -0.00001 -0.00027 0.00022 0.00014 -0.00012 -0.00020 0.00001 -0.00006 0.00003 0.00004 -0.00012 0.00005 -0.00022 0.00013 -0.00010 -0.00002 0.00017 -0.00009 -0.00016 -0.00003 0.00003 0.00004 0.00015 0.00034 -0.00027 0.00044 0.00006 -0.00024 -0.00005 0.00006 -0.00025 0.00021 0.00055 -0.00015 0.00000 -0.00032 0.00025 0.00013 0.00013 -0.00026 -0.00009 -0.00013 -0.00032 0.00016 0.00030 0.00000 -0.00007 -0.00006 -0.00022 0.00007 0.00034 -0.00028 0.00028 -0.00020 -0.00027 -0.00031 0.00061 0.00007 0.00026 -0.00041 0.00003 -0.00003 0.00010 0.00060 -0.00063 0.00052 -0.00018 -0.00054 0.00021 0.00004 0.00013 -0.00016 0.00001 -0.00007 0.00005 -0.00007 -0.00004 0.00012 -0.00169 -0.00089 0.00126 0.00049 -0.00515 -0.00535 -0.00539 0.00089 0.00084 0.00082 0.00117 0.00116 0.00170 0.00136 0.00136 0.00189 0.00102 0.00102 0.00155 0.00148 0.00131 0.00172 0.00166 0.00149 0.00190 0.00157 0.00140 0.00181 -0.00200 -0.00190 -0.00210 -0.00179 -0.00169 -0.00188 -0.00164 -0.00154 -0.00174 0.00058 0.00071 0.00039 0.00031 0.00044 0.00012 -0.00002 0.00011 -0.00020 -0.00065 -0.00036 -0.00038 -0.00071 -0.00042 -0.00045 -0.00027 0.00003 0.00000 -0.00261 -0.00357 -0.00237 -0.00334 -0.00277 -0.00374 0.00373 0.00348 0.00368 0.00371 0.00346 0.00366 0.00360 0.00335 0.00355 0.00033 0.00102 0.00124 0.00193 0.00063 -0.00026 -0.00005 -0.00094 -0.00131 -0.00045 -0.00043 0.00044</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="171">-0.00011 -0.00001 -0.00041 -0.00004 -0.00011 0.00007 -0.00017 -0.00019 0.00052 -0.00005 0.00003 0.00002 -0.00037 0.00015 0.00027 -0.00010 -0.00017 0.00011 -0.00003 0.00008 0.00005 -0.00027 0.00012 -0.00016 0.00015 -0.00014 0.00003 0.00016 -0.00010 -0.00013 -0.00004 0.00003 0.00017 0.00009 0.00034 -0.00022 0.00024 -0.00017 -0.00023 0.00018 0.00023 -0.00022 0.00034 0.00073 -0.00021 -0.00030 -0.00028 0.00003 -0.00019 0.00042 -0.00024 -0.00001 0.00005 -0.00010 -0.00011 0.00041 -0.00044 0.00021 0.00004 -0.00020 -0.00005 0.00024 -0.00024 0.00040 -0.00019 0.00004 -0.00026 0.00019 -0.00013 0.00038 -0.00026 -0.00004 -0.00013 0.00020 0.00047 -0.00043 0.00038 -0.00012 -0.00042 0.00011 0.00006 0.00006 -0.00012 0.00006 -0.00006 -0.00001 -0.00017 0.00003 0.00015 -0.00144 -0.00119 0.00158 0.00065 -0.00338 -0.00354 -0.00340 0.00082 0.00039 0.00059 0.00171 0.00157 0.00230 0.00202 0.00187 0.00260 0.00172 0.00158 0.00231 0.00030 0.00071 0.00081 0.00026 0.00067 0.00077 0.00051 0.00092 0.00102 -0.00372 -0.00301 -0.00323 -0.00342 -0.00271 -0.00293 -0.00364 -0.00294 -0.00316 0.00067 0.00083 0.00068 0.00049 0.00065 0.00050 -0.00022 -0.00006 -0.00021 0.00004 0.00052 0.00043 -0.00003 0.00045 0.00036 0.00068 0.00115 0.00107 -0.00277 -0.00304 -0.00305 -0.00332 -0.00320 -0.00347 0.00279 0.00265 0.00276 0.00227 0.00213 0.00224 0.00219 0.00206 0.00217 0.00055 0.00082 0.00081 0.00107 0.00066 -0.00031 0.00039 -0.00057 -0.00158 -0.00053 -0.00061 0.00043</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="171">3.42429 3.37873 2.68220 2.64300 2.67015 2.67488 2.63630 2.67298 2.74247 1.89113 2.79497 1.87483 2.99600 2.97687 2.95437 2.09386 2.96868 2.96422 2.86590 2.08360 2.91725 2.08547 2.08206 2.64326 2.08565 2.09086 2.08787 2.72394 2.06624 2.61896 2.06366 2.05747 1.58026 1.91294 1.89665 1.92822 2.00212 1.83331 1.94867 1.88098 1.86168 1.99585 1.85054 1.79885 1.89888 1.99206 1.92104 1.95036 1.91235 1.79317 1.97638 1.89406 1.92886 1.96474 1.90288 1.92551 1.91692 1.87882 1.87273 1.87023 1.84854 1.89828 1.87141 1.97655 1.99100 1.85685 1.86393 1.97146 1.86302 1.96953 1.93215 2.07936 1.92391 2.27170 1.95192 1.93865 1.92371 1.89644 1.87286 1.87751 1.98998 2.15686 2.13629 1.97642 2.15540 2.15130 1.95407 2.07970 2.24928 -3.03147 -0.01354 0.00839 -3.11760 -0.38576 1.70638 -2.55800 -1.42354 0.78158 2.83232 -0.54757 -2.61246 1.51791 -2.76866 1.44964 -0.70318 1.47630 -0.58858 -2.74140 -2.82848 1.28500 -0.86349 -0.57819 -2.74790 1.38680 1.46079 -0.70892 -2.85741 -2.45787 1.69358 -0.35877 1.61469 -0.51704 -2.56940 -0.43595 -2.56767 1.66316 -0.97107 1.10610 -3.02998 1.18330 -3.02271 -0.87561 -2.90517 -0.82800 1.31910 -2.73926 -0.63215 1.45465 1.36920 -2.80688 -0.72007 -0.77157 1.33553 -2.86085 1.37591 -1.61366 -2.71702 0.57660 -0.58787 2.70575 -1.05789 1.06420 -3.13979 1.06588 -3.09521 -1.01602 3.09949 -1.06161 1.01759 0.01566 -3.13710 3.01581 -0.13695 -0.00969 3.12032 -3.14026 -0.01025 -0.00120 3.12290 -3.13124 -0.00714</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">0.000231 0.000056 0.009954 0.002895</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">-1.741682e-06</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="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 3 4 5 6 7 8 8 9 9 10 10 10 10 11 11 12 12 13 13 13 16 17 17 17 18 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">16 20 14 14 14 15 15 15 11 28 12 29 11 12 13 21 14 15 16 22 17 23 24 18 25 26 27 19 30 20 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.8121 1.788 1.4196 1.3986 1.413 1.4154 1.3952 1.4146 1.451 1.0008 1.479 0.9921 1.5856 1.5752 1.5632 1.1081 1.5711 1.5685 1.5166 1.1025 1.5437 1.1037 1.1017 1.3988 1.1036 1.1065 1.1048 1.4414 1.0935 1.386 1.0921 1.0888</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">16 11 12 11 11 11 12 12 13 8 8 8 10 10 14 9 9 9 10 10 16 10 10 10 17 17 23 2 2 2 3 3 4 5 5 5 6 6 7 1 1 12 13 13 13 25 25 26 16 16 19 18 18 20 1 1 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">20 28 29 12 13 21 13 21 21 10 14 15 14 15 15 10 16 22 16 22 22 17 23 24 23 24 24 3 4 11 4 11 11 6 7 11 7 11 11 12 18 18 25 26 27 26 27 27 19 30 30 20 31 31 19 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">90.533 109.5984 108.6506 110.4917 114.6995 105.0508 111.6634 107.7618 106.6533 114.3662 106.0085 103.0244 108.8101 114.1534 110.0837 111.7455 109.5805 102.7174 113.2518 108.5221 110.5127 112.577 109.033 110.2999 109.8568 107.6363 107.2975 107.1678 105.9161 108.7498 107.2373 113.2255 114.0868 106.3868 106.8105 112.9456 106.7503 112.824 110.7184 119.1409 110.239 130.1475 111.8101 111.1012 110.199 108.665 107.331 107.5669 114.0144 123.575 122.4072 113.2372 123.4988 123.261 111.9699 119.1564 128.8655</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="81">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">20 20 16 16 28 28 28 29 29 29 12 12 12 13 13 13 21 21 21 11 11 11 13 13 13 21 21 21 11 11 11 12 12 12 21 21 21 8 8 8 10 10 10 15 15 15 8 8 8 10 10 10 14 14 14 9 9 10 10 22 22 10 10 10 23 23 23 24 24 24 1 1 12 12 16 16 30 30 18 18 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 1 1 1 8 8 8 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">16 16 20 20 11 11 11 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="81">12 18 19 32 10 14 15 10 16 22 8 14 15 8 14 15 8 14 15 9 16 22 9 16 22 9 16 22 17 23 24 17 23 24 17 23 24 2 3 4 2 3 4 2 3 4 5 6 7 5 6 7 5 6 7 1 18 1 18 1 18 25 26 27 25 26 27 25 26 27 19 30 19 30 20 31 20 31 1 32 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="81">-173.6082 -0.7076 0.3899 -178.6627 -21.909 97.9709 -146.3682 -81.6099 44.759 162.2462 -31.4719 -149.7726 86.8383 -158.7485 82.9508 -40.4383 84.4873 -33.8135 -157.2026 -162.0769 73.5843 -49.5208 -33.1423 -157.481 79.4138 83.6676 -40.6712 -163.7763 -140.6128 97.2078 -20.3708 92.7104 -29.469 -147.0476 -24.7691 -146.9485 95.4729 -55.6765 63.3275 -173.6439 67.7698 -173.2262 -50.1976 -166.4417 -47.4376 75.591 -156.9504 -36.2495 83.3205 78.451 -160.848 -41.278 -44.2468 76.4541 -163.9759 78.9929 -92.2815 -155.4989 33.2268 -33.4991 155.2266 -60.7727 60.8221 -180.0549 60.9403 -177.4649 -58.3419 177.4618 -60.9434 58.1795 0.8653 -179.7897 172.7469 -7.9082 -0.5928 178.7988 -179.9463 -0.5547 0.0216 178.9591 -179.3716</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-2.9218"
                                 y3="0.7191"
                                 z3="1.1935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="1.9486"
                                 y3="0.3838"
                                 z3="-2.3446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="2.6968"
                                 y3="1.8203"
                                 z3="-0.8891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="3.1496"
                                 y3="-0.2905"
                                 z3="-0.6622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="2.0567"
                                 y3="-0.0722"
                                 z3="1.8604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a6" x3="1.7090" y3="2.0274" z3="1.3910">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F" id="a7" x3="0.0535" y3="0.7671" z3="2.0043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.0289"
                                 y3="1.3521"
                                 z3="-0.6601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.6496"
                                 y3="-2.5100"
                                 z3="0.2256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.2870"
                                 y3="-1.0614"
                                 z3="-0.2933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.9178"
                                 y3="0.3838"
                                 z3="-0.1859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.0955"
                                 y3="-1.2078"
                                 z3="0.4414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.2606"
                                 y3="-2.1845"
                                 z3="0.1665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.1801"
                                 y3="0.5813"
                                 z3="-1.0292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.1938"
                                 y3="0.7876"
                                 z3="1.2727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.1811"
                                 y3="-0.2459"
                                 z3="0.0115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.6864"
                                 y3="-3.5860"
                                 z3="-0.0175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.6569"
                                 y3="-0.0486"
                                 z3="-1.2439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.6811"
                                 y3="0.9419"
                                 z3="-1.2506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.9251"
                                 y3="1.4424"
                                 z3="0.0094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.0904"
                                 y3="-1.2394"
                                 z3="-1.3612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.9293"
                                 y3="-1.1546"
                                 z3="1.5220">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.5385"
                                 y3="-2.0750"
                                 z3="1.2173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.1760"
                                 y3="-2.1504"
                                 z3="-0.4277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.0408"
                                 y3="-3.8867"
                                 z3="0.8119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.1822"
                                 y3="-3.7097"
                                 z3="-0.9803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.5142"
                                 y3="-4.3062"
                                 z3="-0.0064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.1464"
                                 y3="1.2052"
                                 z3="-1.6145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.7874"
                                 y3="-2.6277"
                                 z3="-0.7301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.3081"
                                 y3="-0.5715"
                                 z3="-2.1250">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.2118"
                                 y3="1.2707"
                                 z3="-2.1345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.6444"
                                 y3="2.1984"
                                 z3="0.2911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 12 F 6 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">310.1719191999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H12F6O2S/c1-2-6(8(18)7-4-3-5-20-7)9(19,10(12,13)14)11(15,16)17/h3-6,8,18-19H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,19,18,20,10,16,12,11,14,15,2,3,4,5,6,7,9,8,1/E:(10,11)(12,13,14,15,16,17)/CRV:3.3,4.3,5.3,7.3/rA:32SFFFFFFOOCCCCCCC3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s8s10;s9s10;s10;s2s3s4s11;s5s6s7s11;s1s12;s13;s16;s18;s1s19;s10;s12;s13;s13;s17;s17;s17;s8;s9;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 6.029210 0.000000 6.092498 2.177571 0.000000 6.428438 2.174293 2.170711 0.000000 5.084916 4.231034 3.398681 2.757825 0.000000 4.816115 4.088219 2.493491 3.415204 2.179347 0.000000 3.084171 4.759333 4.058082 4.220732 2.176681 2.169141 0.000000 3.493622 2.772301 2.775084 3.577849 3.568092 2.771883 2.729110 0.000000 3.603111 5.284605 6.235804 5.361594 4.727801 5.764230 4.099233 4.280999 0.000000 3.959438 3.009543 3.803460 2.987449 2.957833 3.794685 2.945658 2.461568 2.473483 0.000000 4.093617 2.392182 2.392251 2.379595 2.385869 2.411230 2.385563 1.434821 3.890367 1.580521 0.000000 2.759342 4.422842 5.032013 4.481099 3.638614 4.385599 2.768228 2.983961 1.431545 1.572426 2.641983 0.000000 5.194044 3.657203 4.383536 2.800411 2.822213 4.409146 3.680563 3.854039 2.928943 1.555849 2.614931 2.565291 0.000000 5.566756 1.350139 1.349714 1.354494 2.965144 2.858410 3.709322 2.368554 5.079100 2.612248 1.530870 4.011620 3.150370 0.000000 4.116932 3.717208 2.828225 2.954876 1.352495 1.347787 1.354970 2.355710 4.478338 2.587169 1.538423 3.148583 3.171990 2.512786 0.000000 1.696168 4.796056 5.373469 5.373288 4.626830 4.712090 3.160832 2.763443 2.335483 2.617147 3.168386 1.512810 3.953163 4.559318 3.748159 0.000000 5.746261 4.771567 5.833479 4.164530 4.213196 5.877061 4.841252 5.030847 2.583364 2.570835 3.980103 3.006924 1.525701 4.541042 4.588077 4.402234 0.000000 2.569135 4.754907 5.681617 5.840576 5.644046 5.505775 4.308415 3.034661 3.038515 3.255142 3.752974 2.573315 4.679541 4.882565 4.675510 1.356961 5.019453 0.000000 2.569008 5.762103 6.448246 6.965880 6.605230 6.099962 4.957032 3.722300 4.268697 4.547027 4.753414 3.764227 6.016889 5.876454 5.491402 2.292109 6.410731 1.424823 0.000000 1.712269 6.415785 6.693256 7.314736 6.442216 5.830448 4.501657 3.954334 4.565754 4.909422 4.961094 3.900874 6.330132 6.252492 5.312987 2.427323 6.822863 2.324258 1.377547 0.000000 4.408578 2.656080 4.046970 3.278371 3.950620 4.567981 3.918417 2.687312 2.675810 1.100339 2.168110 2.157944 2.143933 2.791419 3.501949 2.833912 2.768985 2.996568 4.358270 5.019446 0.000000 2.754763 5.059603 5.273712 4.706891 3.194104 4.135567 2.211660 3.443229 2.009128 2.187095 2.948792 1.094600 2.773759 4.380678 2.888225 2.162024 3.300341 3.443551 4.433399 4.243487 3.059383 0.000000 5.263253 4.347529 4.577329 3.051656 2.166406 4.109614 3.301837 4.210272 3.366998 2.208065 2.898264 2.879585 1.092428 3.537562 2.883811 4.316826 2.129302 5.269268 6.514326 6.609240 3.073090 2.651418 0.000000 6.070411 3.185653 4.031201 2.112372 3.093307 4.580368 4.351027 4.145250 3.897605 2.184561 2.839666 3.513765 1.091876 2.797142 3.533825 4.775389 2.109057 5.332979 6.674212 7.093849 2.459892 3.799452 1.765819 0.000000 5.489628 5.642727 6.520551 4.976973 4.440002 6.172101 4.804148 5.442120 2.257544 3.043748 4.472349 2.933420 2.191332 5.284816 4.836406 4.339689 1.093217 5.122003 6.435979 6.691164 3.425350 2.984913 2.385312 3.018348 0.000000 5.828764 4.662427 6.075560 4.538456 4.981439 6.392847 5.382020 5.076309 2.499793 2.737964 4.234256 3.148532 2.191879 4.733569 5.130794 4.308917 1.093848 4.640434 6.052729 6.662849 2.501179 3.745060 3.056344 2.590757 1.806462 0.000000 6.809662 5.258515 6.301722 4.385254 4.658970 6.488849 5.649330 5.901258 3.645516 3.480957 4.731175 4.075677 2.143786 5.037579 5.261706 5.490136 1.097299 6.087416 7.488774 7.914078 3.642520 4.270747 2.544855 2.294111 1.736808 1.754570 0.000000 3.977939 2.365749 2.998056 3.742674 4.308170 3.626507 3.650699 0.972762 4.410021 2.659113 1.961662 3.309091 4.079421 2.478796 3.210366 2.981538 5.118551 2.830542 3.563124 4.119695 2.469070 4.002402 4.649483 4.249951 5.643572 4.966531 5.976546 0.000000 4.023453 5.062948 6.318072 5.462699 5.293239 6.196276 4.731863 4.351555 0.972730 2.635759 4.084531 1.966533 3.207900 5.111575 4.956111 2.525459 2.746966 2.769797 4.074195 4.656429 2.419049 2.824591 3.893514 4.003474 2.702806 2.261117 3.773813 4.262179 0.000000 3.613131 4.368102 5.683061 5.657317 5.931626 5.937477 4.941672 3.322788 3.117166 3.213981 3.883187 2.908898 4.537440 4.761687 5.065059 2.164896 4.742973 1.082323 2.222630 3.350544 2.604282 3.942297 5.312985 5.047861 5.013309 4.166561 5.748602 2.844331 2.538668 0.000000 3.611640 6.227460 7.041437 7.667804 7.553588 6.932360 5.964567 4.435892 5.140879 5.391466 5.558456 4.742315 6.868782 6.523293 6.408035 3.321014 7.215372 2.225182 1.082142 2.169789 5.040587 5.479679 7.449444 7.444534 7.305112 6.741202 8.271499 4.099045 4.800789 2.649125 0.000000 2.443359 7.328529 7.445069 8.237101 7.247280 6.450172 5.201340 4.787885 5.580515 5.940246 5.870125 4.921329 7.354887 7.136666 6.085924 3.481469 7.872226 3.369776 2.209882 1.080872 6.080041 5.153610 7.572849 8.120751 7.697452 7.734221 8.962515 4.984954 5.700574 4.355248 2.632737 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4535607 0.2561917 0.2297998</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-24.32766 -24.32287 -18.80916 -18.77103 -10.18099 -10.17735 -10.03890 -9.97980 -9.95378 -9.93114 -9.92205 -9.91145 -9.91048 -9.90363 -9.87975 -7.72631 -5.74764 -5.74237 -5.73807 -1.26545 -1.25403 -1.17288 -1.16454 -1.15984 -1.15543 -1.00771 -0.96622 -0.84078 -0.79178 -0.73564 -0.69860 -0.69180 -0.67812 -0.65407 -0.62561 -0.60681 -0.58475 -0.57400 -0.56428 -0.55770 -0.55391 -0.54782 -0.52265 -0.51224 -0.50830 -0.48294 -0.46866 -0.45748 -0.43693 -0.43486 -0.42719 -0.42337 -0.41535 -0.41343 -0.40531 -0.40006 -0.39407 -0.38960 -0.38319 -0.37811 -0.37594 -0.37285 -0.36505 -0.36439 -0.36041 -0.35327 -0.34722 -0.34108 -0.31904 -0.31815 -0.31183 -0.30235 -0.29565 -0.27217 -0.23532 -0.23189 -0.20490</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="150">-0.04557 -0.01901 0.01220 0.01270 0.01635 0.03086 0.04659 0.04913 0.07189 0.07911 0.08269 0.09268 0.09347 0.10050 0.11219 0.11823 0.12566 0.13910 0.14284 0.15105 0.16074 0.16344 0.16648 0.18464 0.19203 0.19655 0.20332 0.21254 0.22106 0.22287 0.22774 0.23977 0.24677 0.26023 0.26984 0.27861 0.28707 0.28938 0.29911 0.30647 0.32328 0.32921 0.33370 0.34091 0.34368 0.35004 0.36496 0.37779 0.37957 0.39454 0.40078 0.40944 0.42039 0.43046 0.43868 0.45363 0.45806 0.46110 0.47102 0.49057 0.50616 0.52435 0.54758 0.56108 0.57746 0.59154 0.59620 0.63378 0.63531 0.67720 0.68432 0.69649 0.71233 0.72070 0.72849 0.75009 0.78149 0.79726 0.81367 0.82695 0.83308 0.84398 0.85752 0.87076 0.88293 0.89571 0.91445 0.91981 0.93457 0.94852 0.95780 0.97589 0.99047 1.02668 1.03596 1.04206 1.04581 1.05669 1.08090 1.08413 1.09674 1.10403 1.12121 1.12643 1.14014 1.15588 1.17071 1.17778 1.20505 1.23267 1.24150 1.25982 1.28465 1.31269 1.32981 1.39607 1.45926 1.48221 1.76126 1.79693 1.85848 1.87627 1.95261 1.97315 2.16638 2.19616 5.10697 5.13757 5.26633 7.47334 22.23938 22.34624 22.39072 22.47543 22.51106 22.58322 22.60981 22.65705 22.66275 22.69161 22.74939 41.53011 41.55080 52.91028 52.92618 52.96088 52.96897 53.03462 53.04899 191.74830</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="232">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <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">20  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  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="232">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="232">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   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="232">0.74102 1.22737 0.97730 1.00694 1.09813 0.83238 1.79861 1.79882 1.80115 0.20988 0.20998 0.20909 0.71452 0.71567 0.75320 0.50323 0.52258 0.50068 1.13096 0.86126 1.02909 0.89729 1.40644 1.40794 1.12678 0.48423 0.48810 0.29774 1.13098 0.86122 1.03228 0.89536 1.36441 1.15714 1.41501 0.44473 0.31524 0.48292 1.13097 0.86124 1.02952 0.89935 1.25527 1.29106 1.39371 0.37841 0.40695 0.47813 1.13097 0.86125 1.02977 0.89893 1.28879 1.29675 1.35493 0.40813 0.40912 0.44589 1.13098 0.86122 1.03224 0.89616 1.36747 1.15095 1.41860 0.45567 0.31347 0.47476 1.13097 0.86123 1.02946 0.90211 1.20638 1.41420 1.31827 0.34931 0.49207 0.42182 1.13230 0.85938 0.94385 0.92961 1.20230 1.19764 1.06071 0.40444 0.40030 0.25139 1.13230 0.85943 0.94591 0.90843 1.30109 1.09224 1.06950 0.47743 0.32522 0.26675 1.17436 0.81393 0.71909 0.61766 0.86755 0.82990 0.90967 0.10132 0.04132 0.15233 1.17435 0.81384 0.73906 0.56534 0.82248 0.87422 0.86122 -0.01140 0.06443 0.14017 1.17438 0.81392 0.73483 0.61518 0.85703 0.74751 0.96560 0.00254 -0.01637 0.29461 1.17422 0.81418 0.72176 0.62135 0.89709 0.85053 0.94036 0.14626 0.02770 0.20206 1.17463 0.81378 0.81916 0.22920 0.86231 0.72950 0.78407 0.09179 0.08250 0.09909 1.17464 0.81379 0.81995 0.21690 0.72689 0.73783 0.90533 0.09257 0.07261 0.09482 1.17429 0.81385 0.75091 0.57033 0.87628 0.86759 0.90045 0.07896 0.11536 -0.08121 1.17421 0.81427 0.72453 0.69007 0.92631 0.86862 0.92525 0.18760 0.13986 0.24390 1.17427 0.81410 0.74340 0.50795 0.87577 0.87057 0.92032 0.17640 0.19246 0.09895 1.17438 0.81419 0.75790 0.44724 0.85805 0.84613 0.92302 0.14557 0.12866 0.07574 1.17431 0.81419 0.75911 0.60567 0.88330 0.89629 0.87762 0.23066 0.25206 0.06059 0.51741 0.25247 0.52094 0.19242 0.51801 0.23063 0.51997 0.24231 0.51217 0.22142 0.51887 0.30181 0.51686 0.27360 0.48915 0.14175 0.49836 0.16949 0.51916 0.21979 0.51646 0.23309 0.51083 0.21936</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.2896 -1.2382 -3.1210</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5968</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-126.1772 -126.5840 -117.3325</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.5944 4.8478 2.1732</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.8127 -3.2194 6.0321 -8.5944 4.8478 2.1732</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">57.2101 18.6641 -26.3031 22.2076 32.5506 -12.7745 11.4309 3.5667 -15.8379 -8.5090</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3577.4944 -1793.9076 -987.4410 -67.0539 74.2428 39.7296 13.9490 86.9403 -25.7186 -852.9365 -743.9911 -439.2025 13.1304 36.6884 25.3063</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="-3.536092"
                                 y3="0.70188"
                                 z3="0.901938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="1.022244"
                                 y3="0.682205"
                                 z3="-2.369803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="2.721782"
                                 y3="1.648893"
                                 z3="-1.220644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="2.68923"
                                 y3="-0.593362"
                                 z3="-1.529489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="3.120322"
                                 y3="-0.139146"
                                 z3="1.242398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="2.215879"
                                 y3="1.894085"
                                 z3="1.577311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="1.221496"
                                 y3="0.078238"
                                 z3="2.471165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.142705"
                                 y3="1.552052"
                                 z3="0.07978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.697177"
                                 y3="-2.226314"
                                 z3="1.068952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.226349"
                                 y3="-0.997643"
                                 z3="-0.019846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.002297"
                                 y3="0.383643"
                                 z3="0.04424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.150367"
                                 y3="-0.892446"
                                 z3="0.738357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.054558"
                                 y3="-2.234848"
                                 z3="0.45673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.881103"
                                 y3="0.531485"
                                 z3="-1.249608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.892739"
                                 y3="0.560843"
                                 z3="1.323315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.190985"
                                 y3="-0.089913"
                                 z3="-0.018662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.802949"
                                 y3="-3.486456"
                                 z3="-0.411166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.40639"
                                 y3="0.036891"
                                 z3="-1.394988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.602864"
                                 y3="0.764271"
                                 z3="-1.736898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.319915"
                                 y3="1.188906"
                                 z3="-0.629465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.009005"
                                 y3="-1.155978"
                                 z3="-1.0948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.969926"
                                 y3="-0.450917"
                                 z3="1.732393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.803796"
                                 y3="-2.452003"
                                 z3="1.50943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.132674"
                                 y3="-2.011727"
                                 z3="0.416119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.255078"
                                 y3="-3.799057"
                                 z3="-0.382932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.090756"
                                 y3="-3.305482"
                                 z3="-1.464153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.406724"
                                 y3="-4.334676"
                                 z3="-0.041509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.756434"
                                 y3="1.318753"
                                 z3="-0.292592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.155204"
                                 y3="-2.589072"
                                 z3="0.267145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.728742"
                                 y3="-0.365883"
                                 z3="-2.152758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.910026"
                                 y3="0.970391"
                                 z3="-2.764399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.242806"
                                 y3="1.765387"
                                 z3="-0.59306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 12 F 6 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">310.1719191999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H12F6O2S/c1-2-6(8(18)7-4-3-5-20-7)9(19,10(12,13)14)11(15,16)17/h3-6,8,18-19H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,19,18,20,10,16,12,11,14,15,2,3,4,5,6,7,9,8,1/E:(10,11)(12,13,14,15,16,17)/CRV:3.3,4.3,5.3,7.3/rA:32SFFFFFFOOCCCCCCC3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s8s10;s9s10;s10;s2s3s4s11;s5s6s7s11;s1s12;s13;s16;s18;s1s19;s10;s12;s13;s13;s17;s17;s17;s8;s9;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 5.610981 0.000000 6.675565 2.267924 0.000000 6.807651 2.260981 2.263659 0.000000 6.717967 4.257292 3.069608 2.841745 0.000000 5.912922 4.298037 2.853876 4.007950 2.250380 0.000000 5.048371 4.882565 4.283371 4.313991 2.272149 2.255009 0.000000 3.864232 2.744208 2.890003 3.698288 3.616355 2.580239 3.009092 0.000000 3.461765 5.261157 6.307668 5.353410 5.253061 5.705096 3.974395 4.317369 0.000000 4.230133 2.996270 3.830568 2.916890 3.271904 3.856323 2.890151 2.553011 2.528847 0.000000 4.629676 2.432517 2.481414 2.505375 2.488959 2.470733 2.455867 1.450979 3.892181 1.585608 0.000000 2.874077 4.106145 5.028879 4.469349 4.365810 4.449742 3.093636 2.842768 1.479019 1.575210 2.596953 0.000000 5.467783 4.061962 4.547160 3.051507 3.045755 4.433109 3.071837 3.913333 2.819031 1.563244 2.651297 2.596738 0.000000 5.831311 1.419575 1.398635 1.413040 2.862778 3.155982 3.805872 2.414716 5.077919 2.566857 1.571050 3.894791 3.353709 0.000000 5.446986 3.796262 2.888406 3.178849 1.415447 1.395158 1.414579 2.364633 4.551971 2.647605 1.568540 3.422677 3.044570 2.573116 0.000000 1.812113 4.055721 5.348223 5.133474 5.459183 5.089580 4.227593 2.855145 2.447643 2.582147 3.228818 1.516583 3.919221 4.299217 4.347550 0.000000 6.172007 4.611082 5.541569 3.630247 4.394198 5.907675 4.603265 5.105243 3.166913 2.584528 3.901897 3.444667 1.543720 4.243731 4.536154 4.544689 0.000000 2.644674 3.622462 5.378392 5.136210 6.126283 5.800784 5.301925 3.311879 3.419953 3.145249 3.716284 2.644319 4.535176 4.318375 5.113336 1.398839 4.866388 0.000000 2.640417 4.668933 6.407045 6.440235 7.409021 6.791040 6.438391 4.236769 4.521950 4.551426 4.952256 3.858282 5.958045 5.510494 6.293484 2.382303 6.263979 1.441365 0.000000 1.787950 5.641293 7.081424 7.287978 7.786187 6.934243 6.446295 4.533198 4.628941 5.081451 5.424783 4.031005 6.464276 6.266530 6.542543 2.557499 6.939048 2.361088 1.385959 0.000000 4.472842 2.455850 3.904138 2.772922 4.022031 4.616639 3.963525 2.954816 2.956096 1.108077 2.157423 2.184962 2.159719 2.525123 3.513290 2.671053 2.555157 2.710569 4.140682 4.945156 0.000000 2.933224 4.699012 5.172846 4.904038 4.131274 3.958843 2.372366 2.825060 2.030045 2.190965 2.726906 1.102549 2.984671 4.240968 3.063634 2.165064 4.117332 3.475902 4.521617 4.414727 3.073831 0.000000 5.399134 4.991935 5.286711 4.030438 3.284342 4.570236 2.738892 4.302719 2.549475 2.187988 3.197979 2.616394 1.103727 4.204055 3.208999 4.108922 2.181463 4.993548 6.348363 6.639540 3.015524 2.683309 0.000000 6.303538 4.031338 4.052923 2.471216 2.272608 4.075617 3.069432 4.095561 3.891015 2.202841 2.674667 3.483531 1.101711 3.050551 2.738374 4.751467 2.151138 5.299062 6.725924 7.278269 2.743202 3.714140 1.776257 0.000000 5.716151 5.065660 6.264473 4.501114 5.237363 6.508460 5.035828 5.385787 2.580919 2.865576 4.388445 3.241484 2.206112 4.905914 5.151032 4.199783 1.103602 4.512970 5.819352 6.439212 2.749975 4.024382 2.552803 3.087782 0.000000 6.562397 4.089809 5.221626 3.148806 4.633599 6.127960 5.191665 5.184415 3.918392 2.856456 3.986567 3.961871 2.199400 3.923391 4.833386 4.816550 1.106512 4.838003 6.218307 7.083190 2.434537 4.755298 3.106923 2.508948 1.795529 0.000000 7.119580 5.544174 6.238817 4.225676 4.710340 6.486352 5.081500 6.022127 3.913121 3.539709 4.736396 4.358422 2.186673 5.036274 5.105395 5.564355 1.104838 5.956706 7.346399 7.978097 3.628658 4.886591 2.512646 2.476392 1.779057 1.784095 0.000000 3.087706 2.807792 3.615005 4.130218 4.417114 3.558397 3.617932 1.000770 3.912326 2.530997 2.020154 2.471324 4.058233 2.914151 3.194323 2.029117 5.053292 2.362372 3.239697 3.581722 2.711776 2.697753 4.460963 4.465570 5.143102 5.115488 6.058345 0.000000 3.624938 5.267915 6.630147 5.538889 5.897832 6.396999 4.834703 4.739662 0.992107 2.878681 4.342411 2.027382 3.234809 5.322611 5.236726 2.515703 3.164817 3.117926 4.166151 4.445559 2.931289 2.850183 3.212124 4.329136 2.344599 3.747918 3.978659 4.188192 0.000000 3.706453 2.951868 4.973462 4.467514 5.923843 5.880553 5.502891 3.487838 3.720432 2.961556 3.584294 2.995051 4.248437 3.827784 5.104608 2.200953 4.379564 1.093457 2.227672 3.384075 2.182496 3.959473 4.917038 4.921226 4.134084 4.130979 5.480861 2.691393 3.313664 0.000000 3.695125 4.956415 6.842837 6.893511 8.167697 7.565075 7.385092 4.985209 5.459872 5.339974 5.688905 4.832720 6.730254 6.002033 7.109796 3.408580 6.900241 2.237773 1.092059 2.184880 4.761072 5.557467 7.224853 7.451372 6.463564 6.706828 7.989098 4.021980 4.993940 2.630158 0.000000 2.505781 6.601587 7.990125 8.328132 8.771434 7.769109 7.350044 5.431571 5.591730 6.154232 6.427806 5.058143 7.533972 7.259728 7.485948 3.617414 8.010374 3.417022 2.236070 1.088754 6.030559 5.345768 7.666044 8.347619 7.475602 8.160056 9.040532 4.518550 5.406899 4.395863 2.668901 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4394782 0.2213157 0.2128635</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= 224 226 227 227 227 MxSgAt= 32 MxSgA2= 32.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 11026 NPrTT= 56400 LenC2= 9822 LenP2D= 31573.</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= 232 RedAO= T EigKep= 1.66D-03 NBF= 232</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</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= 228 228 228 228 228 MxSgAt= 32 MxSgA2= 32.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1572.00334721208</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1571.84971049469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.153636717389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1572.42596636890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.576255874206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1572.48843014854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062463779648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1572.50341356451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014983415969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1572.50798414772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004570583202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1572.50859776203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000613614318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1572.50864066210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042900063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1572.50864716781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006505714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1572.50876173344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000114565631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1572.50876244530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000711857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1572.50876229593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000149370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1572.50876256460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000268670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1572.50876257060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1572.50876257097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1572.50876257107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1572.50876257105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000020</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">-1572.50876257</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.568288087111e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.859466076237e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.647020846513e+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=371777328.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      182870 IEndB=      182870 NGot=   939524096 MDV=   574071321</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   574071321 LenY=   574017056</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=  27028 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">-5.07354111e-01 -4.87145384e-01 -1.22790164e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">16 9 9 9 9 9 9 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004084644 0.013253981 0.050789946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016588697 -0.008093166 -0.051736754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016570889 0.043507303 -0.001606289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041436043 -0.027883239 0.010241736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034429346 -0.027634771 0.023463948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016118317 0.042464253 0.005446274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037560758 0.000717187 0.024551287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001094439 0.019883495 0.010864921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007995797 -0.021578298 0.012198526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010694668 -0.004230723 0.010066228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022928744 -0.011832451 -0.003017994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001542999 0.017873866 -0.003397317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007103718 -0.005268752 -0.004975287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011957598 -0.009964579 0.031899622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007730627 -0.003650784 -0.029532998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.049410654 -0.028015437 0.007269094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012132203 -0.016964900 0.006511147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009869095 0.002295789 -0.020738585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006818988 0.003820702 -0.010181814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026822595 0.022229144 -0.014893620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000614837 0.002248483 -0.008707791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000629390 -0.000543180 0.003500651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002203906 0.002872874 0.004214464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004630793 0.003651455 -0.001111481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007042447 0.000059116 -0.002791675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004923193 -0.002579774 -0.004141388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008271164 -0.004164862 -0.002193626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009191906 0.000375785 -0.016008235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006438585 -0.004885685 -0.014805033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002096316 -0.003301878 -0.006866902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003590214 0.002107114 -0.005329348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003465027 0.003231934 0.001018289</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.051736754</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017354050</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1572.56896011379</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1572.56908754033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000127426545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1572.56907953056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008009773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1572.56908971223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010181671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1572.56928609776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000196385526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1572.56928591597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000181781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1572.56928646093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000544952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1572.56928673367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000272741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1572.56928677778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1572.56928677819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1572.56928677825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1572.56928677823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000021</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">-1572.56928678</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.566378699166e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.714549311198e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.575763463835e+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=371777328.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      182870 IEndB=      182870 NGot=   939524096 MDV=   574071321</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   574071321 LenY=   574017056</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=  27028 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="232">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="232">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="232">-88.146559 -24.325305 -24.325168 -24.323419 -24.322155 -24.321716 -24.316834 -18.804102 -18.786957 -10.172727 -10.172508 -10.046565 -9.997133 -9.971547 -9.959689 -9.958124 -9.948469 -9.941651 -9.911013 -9.895582 -7.747978 -5.769782 -5.764900 -5.759888 -1.214332 -1.208518 -1.136093 -1.134315 -1.131295 -1.129730 -0.988439 -0.956232 -0.837599 -0.784453 -0.736931 -0.707672 -0.704260 -0.665993 -0.662518 -0.618815 -0.597844 -0.567930 -0.552212 -0.546843 -0.542932 -0.536818 -0.530255 -0.523277 -0.519154 -0.496106 -0.493459 -0.470115 -0.449107 -0.426787 -0.417014 -0.412807 -0.410436 -0.405065 -0.403770 -0.395579 -0.394383 -0.385799 -0.384044 -0.379312 -0.376342 -0.372901 -0.370174 -0.364279 -0.363574 -0.361531 -0.358841 -0.352064 -0.346816 -0.334457 -0.320389 -0.310873 -0.307287 -0.301277 -0.276823 -0.259043 -0.252342 -0.237742 -0.090837 -0.031132 -0.027342 -0.016011 -0.006012 0.015198 0.020614 0.025355 0.029771 0.032321 0.041276 0.068149 0.081288 0.088239 0.094517 0.098437 0.101193 0.117964 0.121421 0.132031 0.139551 0.154122 0.158020 0.164084 0.172601 0.173752 0.177202 0.187705 0.207403 0.211112 0.221028 0.228817 0.237913 0.247835 0.256364 0.269209 0.273847 0.278739 0.289597 0.295358 0.306649 0.317603 0.319014 0.323953 0.330602 0.341130 0.351422 0.358272 0.373348 0.385661 0.387938 0.399034 0.403545 0.421706 0.427171 0.435196 0.448912 0.466149 0.470346 0.472977 0.502357 0.520179 0.523141 0.533705 0.562641 0.575401 0.580791 0.590636 0.607891 0.653008 0.665631 0.679787 0.691194 0.723659 0.735253 0.755229 0.766743 0.773025 0.798553 0.815579 0.818740 0.835689 0.848115 0.858095 0.877187 0.886687 0.888031 0.907829 0.914438 0.931099 0.939233 0.963031 0.965788 0.983131 0.989726 1.035967 1.042737 1.050290 1.065839 1.084000 1.089553 1.105827 1.113297 1.115998 1.131208 1.157191 1.165777 1.179027 1.193510 1.204560 1.215902 1.230053 1.269084 1.285770 1.341888 1.375770 1.423651 1.469049 1.687483 1.774715 1.844477 1.870130 1.902253 1.938189 2.134501 2.185810 5.067027 5.093707 5.215679 7.406568 22.235157 22.338284 22.363600 22.467014 22.492675 22.564683 22.574853 22.630644 22.664093 22.680417 22.697248 41.496499 41.540443 52.910426 52.914877 52.941562 52.958831 53.016391 53.054142 191.666049</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="232">121.095907 37.166531 37.166417 37.166064 37.166287 37.166314 37.165977 29.116023 29.117696 15.964363 15.964706 15.958614 15.959154 15.954373 15.955451 15.957064 15.954866 15.956109 15.957546 15.957132 18.392225 17.454285 17.460598 17.470010 3.253583 3.318841 3.857919 3.855842 3.884885 3.881179 2.487591 2.500202 1.712575 1.802949 1.803370 1.570622 2.022042 2.765371 1.658974 2.146989 2.235204 1.574497 2.194023 2.281861 1.971529 2.133597 2.646919 2.190514 2.191260 1.960148 1.563339 1.554950 1.680374 1.444019 2.131164 2.866059 2.620737 2.917266 3.011093 2.164727 1.832299 2.258272 2.436551 2.592568 2.336888 2.991593 3.206994 2.516639 3.241450 1.837252 3.396383 2.191265 1.625648 1.913723 1.598271 1.621140 1.746990 1.558220 2.347047 1.710991 2.018496 1.710741 1.753742 2.538912 2.378910 1.613361 2.980040 2.278447 3.135399 3.020293 3.268005 2.881644 3.554805 1.907844 2.105971 1.648381 1.405031 1.853098 1.565334 1.487581 1.501781 1.764392 1.985896 1.862039 1.539539 1.884383 1.543858 1.685400 1.908529 2.233435 1.885061 1.470796 1.684144 1.253010 1.646039 1.907385 1.657637 1.460304 1.482908 1.713645 1.870287 1.751810 1.374278 1.881493 1.860426 1.705169 1.578008 1.604395 1.737373 1.821680 2.002300 2.093856 2.413019 2.136358 1.758444 2.259101 2.371204 2.045219 2.263466 2.262726 2.147520 2.287069 2.025178 1.970350 2.397428 2.156638 2.628573 2.339073 2.782069 2.156663 2.430697 2.650266 2.586761 2.449766 2.556950 3.022474 2.751586 2.913436 3.015240 2.923980 2.779743 3.163532 3.150619 2.975279 2.983622 2.963767 3.038614 3.029015 3.134856 3.044055 3.183248 3.150492 3.171328 3.173195 3.124993 3.119029 3.144435 3.156407 3.219902 2.963929 3.334209 3.262929 3.004254 3.267760 2.825611 2.956728 3.227810 3.159366 2.864385 3.252989 3.216641 3.264768 3.495799 3.185325 3.292534 3.035854 3.001241 3.164996 2.960114 3.490049 5.067948 5.233708 6.282397 6.259577 6.396057 6.462471 6.408014 6.560913 13.837958 13.888651 13.870657 29.789593 57.395373 57.397801 57.395138 57.410602 57.401181 57.404228 57.408767 57.388673 57.389612 57.387261 57.387152 105.847219 105.843408 135.437478 135.437756 135.434351 135.430938 135.436108 135.429614 495.276822</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.566378699166D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4389.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu May  4 18:20:32 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">S F F F F F F O O C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">0.379440 -0.129829 -0.099291 -0.124608 -0.124528 -0.101537 -0.125820 -0.381931 -0.378313 -0.227121 -0.043708 -0.189224 -0.395510 0.313958 0.344676 -0.066809 -0.694633 -0.374186 -0.170884 -0.553794 0.230121 0.286634 0.251360 0.237721 0.266408 0.179310 0.209540 0.369104 0.332142 0.261049 0.250454 0.269808</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="77">-24.32172 -24.31683 -18.80410 -18.78696 -10.17273 -10.17251 -10.04656 -9.99713 -9.97155 -9.95969 -9.95812 -9.94847 -9.94165 -9.91101 -9.89558 -7.74798 -5.76978 -5.76490 -5.75989 -1.21433 -1.20852 -1.13609 -1.13432 -1.13130 -1.12973 -0.98844 -0.95623 -0.83760 -0.78445 -0.73693 -0.70767 -0.70426 -0.66599 -0.66252 -0.61881 -0.59784 -0.56793 -0.55221 -0.54684 -0.54293 -0.53682 -0.53026 -0.52328 -0.51915 -0.49611 -0.49346 -0.47012 -0.44911 -0.42679 -0.41701 -0.41281 -0.41044 -0.40506 -0.40377 -0.39558 -0.39438 -0.38580 -0.38404 -0.37931 -0.37634 -0.37290 -0.37017 -0.36428 -0.36357 -0.36153 -0.35884 -0.35206 -0.34682 -0.33446 -0.32039 -0.31087 -0.30729 -0.30128 -0.27682 -0.25904 -0.25234 -0.23774</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="150">-0.09084 -0.03113 -0.02734 -0.01601 -0.00601 0.01520 0.02061 0.02535 0.02977 0.03232 0.04128 0.06815 0.08129 0.08824 0.09452 0.09844 0.10119 0.11796 0.12142 0.13203 0.13955 0.15412 0.15802 0.16408 0.17260 0.17375 0.17720 0.18770 0.20740 0.21111 0.22103 0.22882 0.23791 0.24784 0.25636 0.26921 0.27385 0.27874 0.28960 0.29536 0.30665 0.31760 0.31901 0.32395 0.33060 0.34113 0.35142 0.35827 0.37335 0.38566 0.38794 0.39903 0.40355 0.42171 0.42717 0.43520 0.44891 0.46615 0.47035 0.47298 0.50236 0.52018 0.52314 0.53370 0.56264 0.57540 0.58079 0.59064 0.60789 0.65301 0.66563 0.67979 0.69119 0.72366 0.73525 0.75523 0.76674 0.77303 0.79855 0.81558 0.81874 0.83569 0.84811 0.85810 0.87719 0.88669 0.88803 0.90783 0.91444 0.93110 0.93923 0.96303 0.96579 0.98313 0.98973 1.03597 1.04274 1.05029 1.06584 1.08400 1.08955 1.10583 1.11330 1.11600 1.13121 1.15719 1.16578 1.17903 1.19351 1.20456 1.21590 1.23005 1.26908 1.28577 1.34189 1.37577 1.42365 1.46905 1.68748 1.77471 1.84448 1.87013 1.90225 1.93819 2.13450 2.18581 5.06703 5.09371 5.21568 7.40657 22.23516 22.33828 22.36360 22.46701 22.49268 22.56468 22.57485 22.63064 22.66409 22.68042 22.69725 41.49650 41.54044 52.91043 52.91488 52.94156 52.95883 53.01639 53.05414 191.66605</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="232">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="232">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="232">-88.14656 -24.32530 -24.32517 -24.32342 -24.32216 -24.32172 -24.31683 -18.80410 -18.78696 -10.17273 -10.17251 -10.04656 -9.99713 -9.97155 -9.95969 -9.95812 -9.94847 -9.94165 -9.91101 -9.89558 -7.74798 -5.76978 -5.76490 -5.75989 -1.21433 -1.20852 -1.13609 -1.13432 -1.13130 -1.12973 -0.98844 -0.95623 -0.83760 -0.78445 -0.73693 -0.70767 -0.70426 -0.66599 -0.66252 -0.61881 -0.59784 -0.56793 -0.55221 -0.54684 -0.54293 -0.53682 -0.53026 -0.52328 -0.51915 -0.49611 -0.49346 -0.47012 -0.44911 -0.42679 -0.41701 -0.41281 -0.41044 -0.40506 -0.40377 -0.39558 -0.39438 -0.38580 -0.38404 -0.37931 -0.37634 -0.37290 -0.37017 -0.36428 -0.36357 -0.36153 -0.35884 -0.35206 -0.34682 -0.33446 -0.32039 -0.31087 -0.30729 -0.30128 -0.27682 -0.25904 -0.25234 -0.23774 -0.09084 -0.03113 -0.02734 -0.01601 -0.00601 0.01520 0.02061 0.02535 0.02977 0.03232 0.04128 0.06815 0.08129 0.08824 0.09452 0.09844 0.10119 0.11796 0.12142 0.13203 0.13955 0.15412 0.15802 0.16408 0.17260 0.17375 0.17720 0.18770 0.20740 0.21111 0.22103 0.22882 0.23791 0.24784 0.25636 0.26921 0.27385 0.27874 0.28960 0.29536 0.30665 0.31760 0.31901 0.32395 0.33060 0.34113 0.35142 0.35827 0.37335 0.38566 0.38794 0.39903 0.40355 0.42171 0.42717 0.43520 0.44891 0.46615 0.47035 0.47298 0.50236 0.52018 0.52314 0.53370 0.56264 0.57540 0.58079 0.59064 0.60789 0.65301 0.66563 0.67979 0.69119 0.72366 0.73525 0.75523 0.76674 0.77303 0.79855 0.81558 0.81874 0.83569 0.84811 0.85810 0.87719 0.88669 0.88803 0.90783 0.91444 0.93110 0.93923 0.96303 0.96579 0.98313 0.98973 1.03597 1.04274 1.05029 1.06584 1.08400 1.08955 1.10583 1.11330 1.11600 1.13121 1.15719 1.16578 1.17903 1.19351 1.20456 1.21590 1.23005 1.26908 1.28577 1.34189 1.37577 1.42365 1.46905 1.68748 1.77471 1.84448 1.87013 1.90225 1.93819 2.13450 2.18581 5.06703 5.09371 5.21568 7.40657 22.23516 22.33828 22.36360 22.46701 22.49268 22.56468 22.57485 22.63064 22.66409 22.68042 22.69725 41.49650 41.54044 52.91043 52.91488 52.94156 52.95883 53.01639 53.05414 191.66605</array>
                        <matrix cols="232"
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                               delimiter="|"
                               dictRef="x:label"
                               size="232">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   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="232">0.74108 1.22729 0.97845 1.00671 1.09935 0.85724 1.79453 1.80200 1.79843 0.21105 0.20992 0.20992 0.65423 0.74932 0.71176 0.42526 0.67869 0.50840 1.13103 0.86123 1.03096 0.91081 1.29722 1.40662 1.20521 0.43663 0.49924 0.37978 1.13104 0.86120 1.03493 0.90398 1.28974 1.20302 1.41644 0.41840 0.37345 0.48836 1.13103 0.86122 1.03179 0.91089 1.30198 1.20736 1.39953 0.43124 0.38584 0.48563 1.13103 0.86121 1.03167 0.91293 1.16113 1.33352 1.41400 0.35722 0.45258 0.49782 1.13104 0.86119 1.03475 0.90724 1.39387 1.11338 1.40162 0.47418 0.31804 0.47946 1.13102 0.86122 1.03079 0.91398 1.34179 1.37434 1.19415 0.45699 0.47730 0.37134 1.13234 0.85937 0.94518 0.92998 1.04432 1.09345 1.30525 0.23944 0.35940 0.48057 1.13240 0.85937 0.95081 0.91752 1.24797 1.03968 1.13661 0.44737 0.31032 0.36294 1.17435 0.81392 0.71732 0.64200 0.84610 0.83583 0.92430 0.06688 0.01620 0.11074 1.17446 0.81386 0.73939 0.57946 0.82711 0.84318 0.84369 0.04716 0.06378 0.10183 1.17443 0.81389 0.73145 0.62966 0.84995 0.74311 0.95299 0.01386 0.02982 0.21654 1.17426 0.81423 0.72132 0.65747 0.91561 0.83450 0.91702 0.13954 0.05155 0.16564 1.17492 0.81368 0.82049 0.29339 0.74135 0.68988 0.83834 0.07709 0.08048 0.09363 1.17489 0.81371 0.81641 0.30545 0.74672 0.69872 0.83004 0.08067 0.06430 0.09367 1.17445 0.81389 0.73293 0.67947 0.84041 0.83747 0.88922 0.08425 0.30096 -0.01433 1.17425 0.81432 0.72479 0.69438 0.92181 0.88314 0.89763 0.23610 0.16732 0.20438 1.17438 0.81406 0.75115 0.51357 0.88721 0.81807 0.90903 0.13068 0.20902 0.04196 1.17441 0.81421 0.75789 0.46878 0.86050 0.81524 0.93616 0.05811 0.16992 0.08247 1.17445 0.81416 0.75959 0.64666 0.91091 0.84661 0.83291 0.20328 0.26876 0.03586 0.51520 0.25349 0.51198 0.19893 0.51130 0.23206 0.51330 0.25220 0.51235 0.27756 0.51028 0.27288 0.51029 0.25773 0.46625 0.13984 0.48691 0.16972 0.51030 0.20909 0.50952 0.23365 0.50573 0.22183</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">S F F F F F F O O C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">0.336375 -0.158719 -0.120541 -0.146525 -0.153125 -0.114762 -0.152937 -0.389289 -0.404992 -0.147629 -0.033930 -0.155700 -0.391141 0.376752 0.375421 -0.338723 -0.718131 -0.249133 -0.137686 -0.493198 0.231314 0.289095 0.256634 0.234497 0.210097 0.216838 0.231975 0.393912 0.343374 0.280613 0.256825 0.272439</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.89272120e+00 -7.71551925e-01 -1.06846784e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.8108 -1.9611 -2.7158</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.8622</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-117.5936 -125.2338 -125.8936</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.0968 7.2291 2.4718</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.3134 -2.3268 -2.9866 -9.0968 7.2291 2.4718</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-2.0437 4.0288 -14.1755 15.2894 34.4260 -19.8519 11.0441 13.5776 -10.5516 -3.7555</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3834.1052 -1555.7129 -1194.9861 -77.4718 -7.1524 87.8654 58.9806 -29.1709 49.1674 -889.0683 -872.3873 -487.7055 -1.3557 -0.5802 7.3191</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">-1572.5692868</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.639E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.309E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.9503856,-1.7299351,-2.2204505,-6.7632221,5.3746505,1.8377216</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H12F6O2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.8927212 -0.7715519 -1.0684678</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="-3.53609201"
                        y3="0.70187988"
                        z3="0.90193766">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000001493 -0.000099298 -0.000015999</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000033919 0.000006830 0.000005659</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000021278 -0.000035273 -0.000085214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000034601 0.000111131 -0.000001673</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000010751 -0.000063711 -0.000009343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000021663 0.000033133 0.000054318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000036546 0.000001981 -0.000040691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000215344 0.000116438 0.000038421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000013878 -0.000069241 -0.000021798</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000021266 0.000036851 -0.000049509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000001146 -0.000164345 -0.000125348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000015765 0.000088970 0.000088583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000056740 0.000042824 0.000178602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000006059 -0.000096172 0.000116824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000074723 -0.000015702 -0.000030513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000059986 -0.000053935 -0.000038360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000035556 0.000044353 0.000057744</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000081220 0.000017834 0.000065423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000075431 -0.000032369 0.000061298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000027168 0.000095423 -0.000149085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000069425 0.000080030 0.000002316</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000046308 0.000045378 0.000018642</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001165 0.000007514 -0.000140881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000074422 0.000020447 0.000041746</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000093807 -0.000054434 -0.000029819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000028071 0.000016707 0.000057113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000010669 -0.000042364 0.000005439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000007800 0.000008495 -0.000056275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000012122 -0.000053673 -0.000031028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000033899 -0.000000499 0.000013063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000002876 -0.000007759 0.000000772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000008346 0.000014437 0.000019574</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="1.02224439"
                        y3="0.68220475"
                        z3="-2.36980282"/>
                  <atom elementType="F"
                        id="a3"
                        x3="2.7217817"
                        y3="1.6488933"
                        z3="-1.22064392"/>
                  <atom elementType="F"
                        id="a4"
                        x3="2.68922958"
                        y3="-0.59336197"
                        z3="-1.52948935"/>
                  <atom elementType="F"
                        id="a5"
                        x3="3.12032155"
                        y3="-0.13914558"
                        z3="1.24239794"/>
                  <atom elementType="F"
                        id="a6"
                        x3="2.21587853"
                        y3="1.89408464"
                        z3="1.57731132"/>
                  <atom elementType="F"
                        id="a7"
                        x3="1.22149624"
                        y3="0.07823835"
                        z3="2.4711646"/>
                  <atom elementType="O"
                        id="a8"
                        x3="0.14270548"
                        y3="1.55205159"
                        z3="0.07977987"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-1.69717727"
                        y3="-2.22631367"
                        z3="1.06895203"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.22634917"
                        y3="-0.99764318"
                        z3="-0.01984645"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.00229723"
                        y3="0.38364295"
                        z3="0.04423987"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.15036687"
                        y3="-0.89244649"
                        z3="0.73835701"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.05455779"
                        y3="-2.23484807"
                        z3="0.45673043"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.88110316"
                        y3="0.53148524"
                        z3="-1.24960774"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.89273862"
                        y3="0.56084299"
                        z3="1.32331469"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.1909854"
                        y3="-0.0899135"
                        z3="-0.01866193"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.8029487"
                        y3="-3.48645574"
                        z3="-0.41116553"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.40639046"
                        y3="0.03689104"
                        z3="-1.39498779"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.60286432"
                        y3="0.76427074"
                        z3="-1.7368978"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.31991459"
                        y3="1.18890571"
                        z3="-0.62946528"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.0090053"
                        y3="-1.15597806"
                        z3="-1.09480024"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.96992628"
                        y3="-0.45091679"
                        z3="1.73239293"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.80379574"
                        y3="-2.45200254"
                        z3="1.50942951"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.13267437"
                        y3="-2.01172716"
                        z3="0.41611925"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.25507824"
                        y3="-3.79905727"
                        z3="-0.38293247"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.09075591"
                        y3="-3.30548168"
                        z3="-1.46415339"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.40672422"
                        y3="-4.33467552"
                        z3="-0.04150868"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.75643432"
                        y3="1.31875277"
                        z3="-0.29259166"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.15520388"
                        y3="-2.58907206"
                        z3="0.267145"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.72874218"
                        y3="-0.3658829"
                        z3="-2.15275766"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.91002562"
                        y3="0.97039128"
                        z3="-2.76439905"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.24280625"
                        y3="1.76538693"
                        z3="-0.59306033"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">310.1719191999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H12F6O2S/c1-2-6(8(18)7-4-3-5-20-7)9(19,10(12,13)14)11(15,16)17/h3-6,8,18-19H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,19,18,20,10,16,12,11,14,15,2,3,4,5,6,7,9,8,1/E:(10,11)(12,13,14,15,16,17)/CRV:3.3,4.3,5.3,7.3/rA:32SFFFFFFOOCCCCCCC3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s8s10;s9s10;s10;s2s3s4s11;s5s6s7s11;s1s12;s13;s16;s18;s1s19;s10;s12;s13;s13;s17;s17;s17;s8;s9;s18;s19;s20;/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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000036970</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H12F6O2S)]</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="-3.53609"
                        y3="0.70188"
                        z3="0.90194"/>
                  <atom elementType="F"
                        id="a2"
                        x3="1.02224"
                        y3="0.68221"
                        z3="-2.3698"/>
                  <atom elementType="F"
                        id="a3"
                        x3="2.72178"
                        y3="1.64889"
                        z3="-1.22064"/>
                  <atom elementType="F"
                        id="a4"
                        x3="2.68923"
                        y3="-0.59336"
                        z3="-1.52949"/>
                  <atom elementType="F"
                        id="a5"
                        x3="3.12032"
                        y3="-0.13915"
                        z3="1.2424"/>
                  <atom elementType="F"
                        id="a6"
                        x3="2.21588"
                        y3="1.89409"
                        z3="1.57731"/>
                  <atom elementType="F"
                        id="a7"
                        x3="1.2215"
                        y3="0.07824"
                        z3="2.47117"/>
                  <atom elementType="O"
                        id="a8"
                        x3="0.14271"
                        y3="1.55205"
                        z3="0.07978"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-1.69718"
                        y3="-2.22631"
                        z3="1.06895"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.22635"
                        y3="-0.99764"
                        z3="-0.01985"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.0023"
                        y3="0.38364"
                        z3="0.04424"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.15037"
                        y3="-0.89245"
                        z3="0.73836"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.05456"
                        y3="-2.23485"
                        z3="0.45673"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.8811"
                        y3="0.53149"
                        z3="-1.24961"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.89274"
                        y3="0.56084"
                        z3="1.32332"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.19098"
                        y3="-0.08991"
                        z3="-0.01866"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.80295"
                        y3="-3.48646"
                        z3="-0.41117"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.40639"
                        y3="0.03689"
                        z3="-1.39499"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.60286"
                        y3="0.76427"
                        z3="-1.7369"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.31991"
                        y3="1.18891"
                        z3="-0.62947"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.00901"
                        y3="-1.15598"
                        z3="-1.0948"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.96993"
                        y3="-0.45092"
                        z3="1.73239"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.8038"
                        y3="-2.4520"
                        z3="1.50943"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.13267"
                        y3="-2.01173"
                        z3="0.41612"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.25508"
                        y3="-3.79906"
                        z3="-0.38293"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.09076"
                        y3="-3.30548"
                        z3="-1.46415"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.40672"
                        y3="-4.33468"
                        z3="-0.04151"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.75643"
                        y3="1.31875"
                        z3="-0.29259"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.1552"
                        y3="-2.58907"
                        z3="0.26715"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.72874"
                        y3="-0.36588"
                        z3="-2.15276"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.91003"
                        y3="0.97039"
                        z3="-2.7644"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.24281"
                        y3="1.76539"
                        z3="-0.59306"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
               </bondArray>
               <formula concise="C 11 H 12 F 6 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">310.1719191999999</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/C11H12F6O2S/c1-2-6(8(18)7-4-3-5-20-7)9(19,10(12,13)14)11(15,16)17/h3-6,8,18-19H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,19,18,20,10,16,12,11,14,15,2,3,4,5,6,7,9,8,1/E:(10,11)(12,13,14,15,16,17)/CRV:3.3,4.3,5.3,7.3/rA:32SFFFFFFOOCCCCCCC3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s8s10;s9s10;s10;s2s3s4s11;s5s6s7s11;s1s12;s13;s16;s18;s1s19;s10;s12;s13;s13;s17;s17;s17;s8;s9;s18;s19;s20;/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-5797.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=000036970-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">000036970</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">32 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000257 0.000076 0.041237 0.011975</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">-5.994796e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1999.8377074763</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">232</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">540</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">232</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">82</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">82</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-3.536092"
                                 y3="0.70188"
                                 z3="0.901938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="1.022244"
                                 y3="0.682205"
                                 z3="-2.369803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="2.721782"
                                 y3="1.648893"
                                 z3="-1.220644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="2.68923"
                                 y3="-0.593362"
                                 z3="-1.529489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="3.120322"
                                 y3="-0.139146"
                                 z3="1.242398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="2.215879"
                                 y3="1.894085"
                                 z3="1.577311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="1.221496"
                                 y3="0.078238"
                                 z3="2.471165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.142705"
                                 y3="1.552052"
                                 z3="0.07978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.697177"
                                 y3="-2.226314"
                                 z3="1.068952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.226349"
                                 y3="-0.997643"
                                 z3="-0.019846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.002297"
                                 y3="0.383643"
                                 z3="0.04424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.150367"
                                 y3="-0.892446"
                                 z3="0.738357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.054558"
                                 y3="-2.234848"
                                 z3="0.45673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.881103"
                                 y3="0.531485"
                                 z3="-1.249608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.892739"
                                 y3="0.560843"
                                 z3="1.323315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.190985"
                                 y3="-0.089913"
                                 z3="-0.018662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.802949"
                                 y3="-3.486456"
                                 z3="-0.411166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.40639"
                                 y3="0.036891"
                                 z3="-1.394988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.602864"
                                 y3="0.764271"
                                 z3="-1.736898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.319915"
                                 y3="1.188906"
                                 z3="-0.629465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.009005"
                                 y3="-1.155978"
                                 z3="-1.0948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.969926"
                                 y3="-0.450917"
                                 z3="1.732393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.803796"
                                 y3="-2.452003"
                                 z3="1.50943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.132674"
                                 y3="-2.011727"
                                 z3="0.416119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.255078"
                                 y3="-3.799057"
                                 z3="-0.382932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.090756"
                                 y3="-3.305482"
                                 z3="-1.464153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.406724"
                                 y3="-4.334676"
                                 z3="-0.041509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.756434"
                                 y3="1.318753"
                                 z3="-0.292592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.155204"
                                 y3="-2.589072"
                                 z3="0.267145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.728742"
                                 y3="-0.365883"
                                 z3="-2.152758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.910026"
                                 y3="0.970391"
                                 z3="-2.764399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.242806"
                                 y3="1.765387"
                                 z3="-0.59306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 12 F 6 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">310.1719191999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H12F6O2S/c1-2-6(8(18)7-4-3-5-20-7)9(19,10(12,13)14)11(15,16)17/h3-6,8,18-19H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,19,18,20,10,16,12,11,14,15,2,3,4,5,6,7,9,8,1/E:(10,11)(12,13,14,15,16,17)/CRV:3.3,4.3,5.3,7.3/rA:32SFFFFFFOOCCCCCCC3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s8s10;s9s10;s10;s2s3s4s11;s5s6s7s11;s1s12;s13;s16;s18;s1s19;s10;s12;s13;s13;s17;s17;s17;s8;s9;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 5.610981 0.000000 6.675566 2.267924 0.000000 6.807652 2.260982 2.263659 0.000000 6.717967 4.257293 3.069608 2.841744 0.000000 5.912922 4.298038 2.853876 4.007950 2.250380 0.000000 5.048371 4.882566 4.283371 4.313991 2.272150 2.255011 0.000000 3.864231 2.744208 2.890003 3.698288 3.616356 2.580240 3.009093 0.000000 3.461766 5.261157 6.307668 5.353410 5.253061 5.705096 3.974395 4.317369 0.000000 4.230133 2.996270 3.830568 2.916890 3.271904 3.856323 2.890151 2.553011 2.528847 0.000000 4.629676 2.432517 2.481414 2.505375 2.488960 2.470733 2.455868 1.450979 3.892181 1.585608 0.000000 2.874077 4.106145 5.028879 4.469349 4.365811 4.449743 3.093636 2.842768 1.479019 1.575210 2.596953 0.000000 5.467783 4.061961 4.547160 3.051507 3.045755 4.433109 3.071837 3.913333 2.819031 1.563244 2.651297 2.596739 0.000000 5.831311 1.419575 1.398635 1.413040 2.862779 3.155982 3.805873 2.414717 5.077919 2.566858 1.571051 3.894791 3.353709 0.000000 5.446986 3.796263 2.888407 3.178848 1.415448 1.395159 1.414579 2.364634 4.551971 2.647606 1.568541 3.422677 3.044570 2.573117 0.000000 1.812113 4.055721 5.348223 5.133474 5.459183 5.089580 4.227593 2.855144 2.447644 2.582146 3.228817 1.516583 3.919221 4.299217 4.347550 0.000000 6.172008 4.611083 5.541569 3.630247 4.394198 5.907676 4.603266 5.105244 3.166913 2.584529 3.901897 3.444668 1.543721 4.243731 4.536154 4.544690 0.000000 2.644675 3.622461 5.378391 5.136210 6.126283 5.800785 5.301925 3.311878 3.419953 3.145249 3.716283 2.644319 4.535176 4.318374 5.113336 1.398839 4.866388 0.000000 2.640418 4.668932 6.407045 6.440235 7.409021 6.791040 6.438391 4.236768 4.521950 4.551426 4.952256 3.858282 5.958045 5.510493 6.293484 2.382303 6.263979 1.441365 0.000000 1.787951 5.641293 7.081425 7.287979 7.786188 6.934244 6.446296 4.533198 4.628942 5.081451 5.424783 4.031005 6.464277 6.266530 6.542544 2.557499 6.939049 2.361089 1.385960 0.000000 4.472842 2.455851 3.904138 2.772922 4.022031 4.616639 3.963525 2.954816 2.956095 1.108077 2.157423 2.184962 2.159719 2.525123 3.513290 2.671053 2.555158 2.710569 4.140682 4.945156 0.000000 2.933224 4.699013 5.172846 4.904038 4.131274 3.958843 2.372366 2.825060 2.030045 2.190964 2.726906 1.102549 2.984671 4.240968 3.063634 2.165064 4.117333 3.475902 4.521617 4.414728 3.073831 0.000000 5.399134 4.991936 5.286712 4.030439 3.284343 4.570237 2.738892 4.302720 2.549475 2.187988 3.197979 2.616395 1.103728 4.204055 3.208999 4.108923 2.181463 4.993549 6.348363 6.639541 3.015524 2.683309 0.000000 6.303538 4.031338 4.052922 2.471215 2.272608 4.075617 3.069432 4.095561 3.891015 2.202841 2.674667 3.483531 1.101711 3.050551 2.738374 4.751466 2.151138 5.299061 6.725923 7.278269 2.743201 3.714139 1.776257 0.000000 5.716151 5.065661 6.264473 4.501114 5.237363 6.508460 5.035827 5.385787 2.580918 2.865576 4.388445 3.241484 2.206112 4.905914 5.151031 4.199783 1.103602 4.512970 5.819352 6.439212 2.749975 4.024382 2.552803 3.087781 0.000000 6.562397 4.089810 5.221626 3.148807 4.633599 6.127961 5.191665 5.184416 3.918392 2.856456 3.986567 3.961871 2.199400 3.923391 4.833386 4.816550 1.106511 4.838003 6.218307 7.083191 2.434538 4.755298 3.106923 2.508948 1.795529 0.000000 7.119580 5.544175 6.238817 4.225676 4.710340 6.486353 5.081501 6.022128 3.913121 3.539710 4.736396 4.358423 2.186673 5.036275 5.105395 5.564355 1.104838 5.956706 7.346399 7.978098 3.628658 4.886592 2.512646 2.476392 1.779057 1.784094 0.000000 3.087707 2.807792 3.615005 4.130218 4.417115 3.558397 3.617933 1.000770 3.912327 2.530996 2.020154 2.471324 4.058233 2.914150 3.194323 2.029117 5.053293 2.362372 3.239697 3.581723 2.711776 2.697754 4.460964 4.465570 5.143102 5.115488 6.058346 0.000000 3.624938 5.267915 6.630148 5.538889 5.897833 6.396999 4.834703 4.739662 0.992107 2.878681 4.342411 2.027382 3.234809 5.322611 5.236726 2.515703 3.164818 3.117926 4.166151 4.445560 2.931289 2.850183 3.212124 4.329136 2.344599 3.747918 3.978660 4.188193 0.000000 3.706454 2.951867 4.973462 4.467515 5.923843 5.880553 5.502891 3.487838 3.720432 2.961556 3.584294 2.995051 4.248437 3.827784 5.104609 2.200953 4.379564 1.093457 2.227672 3.384076 2.182496 3.959474 4.917038 4.921226 4.134084 4.130979 5.480861 2.691393 3.313664 0.000000 3.695125 4.956414 6.842837 6.893512 8.167698 7.565076 7.385092 4.985209 5.459872 5.339974 5.688905 4.832720 6.730254 6.002033 7.109797 3.408580 6.900241 2.237773 1.092059 2.184880 4.761072 5.557467 7.224854 7.451372 6.463564 6.706829 7.989099 4.021981 4.993940 2.630158 0.000000 2.505781 6.601587 7.990125 8.328133 8.771434 7.769109 7.350044 5.431570 5.591730 6.154232 6.427805 5.058142 7.533972 7.259728 7.485948 3.617414 8.010374 3.417022 2.236070 1.088753 6.030558 5.345768 7.666045 8.347619 7.475602 8.160057 9.040532 4.518550 5.406899 4.395863 2.668901 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H12F6O2S</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="3.503407"
                                 y3="-0.230197"
                                 z3="1.173037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-0.901362"
                                 y3="-1.469884"
                                 z3="-2.07416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-2.611227"
                                 y3="-2.114285"
                                 z3="-0.73081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-2.653131"
                                 y3="-0.082826"
                                 z3="-1.728592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-3.189498"
                                 y3="0.331899"
                                 z3="1.031086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-2.22165"
                                 y3="-1.44502"
                                 z3="2.015993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="-1.340418"
                                 y3="0.607941"
                                 z3="2.322353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.098667"
                                 y3="-1.482859"
                                 z3="0.549996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.545103"
                                 y3="2.504556"
                                 z3="0.354503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.278007"
                                 y3="0.89968"
                                 z3="-0.349565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.001107"
                                 y3="-0.430088"
                                 z3="0.12266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.066512"
                                 y3="1.107991"
                                 z3="0.444263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.174718"
                                 y3="2.179607"
                                 z3="-0.311768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.814701"
                                 y3="-1.020448"
                                 z3="-1.08471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.940175"
                                 y3="-0.243528"
                                 z3="1.365103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.170693"
                                 y3="0.163422"
                                 z3="0.009985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.933993"
                                 y3="3.107845"
                                 z3="-1.52152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.452228"
                                 y3="-0.376572"
                                 z3="-1.249338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.690475"
                                 y3="-1.111925"
                                 z3="-1.30877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.373454"
                                 y3="-1.131141"
                                 z3="-0.102928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.019224"
                                 y3="0.724532"
                                 z3="-1.412668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.859324"
                                 y3="0.991138"
                                 z3="1.520847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.9800"
                                 y3="2.727943"
                                 z3="0.626116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.240328"
                                 y3="1.899893"
                                 z3="-0.312497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.108598"
                                 y3="3.467511"
                                 z3="-1.561301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.1671"
                                 y3="2.591828"
                                 z3="-2.472179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.586587"
                                 y3="3.996941"
                                 z3="-1.455971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.806345"
                                 y3="-1.33196"
                                 z3="0.150342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.02389"
                                 y3="2.621141"
                                 z3="-0.50657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.793812"
                                 y3="-0.266614"
                                 z3="-2.115391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.051132"
                                 y3="-1.613238"
                                 z3="-2.20944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.315757"
                                 y3="-1.61903"
                                 z3="0.140821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 12 F 6 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">310.1719191999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H12F6O2S/c1-2-6(8(18)7-4-3-5-20-7)9(19,10(12,13)14)11(15,16)17/h3-6,8,18-19H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,19,18,20,10,16,12,11,14,15,2,3,4,5,6,7,9,8,1/E:(10,11)(12,13,14,15,16,17)/CRV:3.3,4.3,5.3,7.3/rA:32SFFFFFFOOCCCCCCC3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s8s10;s9s10;s10;s2s3s4s11;s5s6s7s11;s1s12;s13;s16;s18;s1s19;s10;s12;s13;s13;s17;s17;s17;s8;s9;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4394782 0.2213157 0.2128635</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= 11026 NPrTT= 56400 LenC2= 9822 LenP2D= 31573.</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= 232 RedAO= T EigKep= 1.66D-03 NBF= 232</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</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= 226 226 226 227 227 MxSgAt= 32 MxSgA2= 32.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1572.07080215746</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1572.01383773957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.056964417894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1572.53275485428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.518917114714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1572.55346862026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020713765981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1572.56720888556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013740265293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1572.56885310953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001644223973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1572.56895058935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097479819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1572.56896551367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014924320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1572.56929248159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000326967926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1572.56929187654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000605055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1572.56929288648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001009941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1572.56929309197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000205488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1572.56929313355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1572.56929313476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1572.56929313475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1572.56929313484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000093</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">-1572.56929313</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.566378665058e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.714548989252e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.575763323583e+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=371777708.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      183250 IEndB=      183250 NGot=   939524096 MDV=   574070941</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   574070941 LenY=   574016676</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=  27028 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523540 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=371604131.</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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 1.24D-14 1.01D-09 XBig12= 2.18D+02 8.46D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 1.24D-14 1.01D-09 XBig12= 6.87D+01 1.77D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 1.24D-14 1.01D-09 XBig12= 6.80D-01 5.48D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 1.24D-14 1.01D-09 XBig12= 6.02D-04 2.36D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">76 vectors produced by pass 4 Test12= 1.24D-14 1.01D-09 XBig12= 1.44D-07 2.34D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 1.24D-14 1.01D-09 XBig12= 1.34D-11 2.60D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.24D-14 1.01D-09 XBig12= 2.25D-15 5.60D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 476 with 99 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 141.77 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">165.132 -21.893 129.983 3.082 1.944 130.202</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">272.556 -46.190 226.034 12.472 17.900 271.252</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">PT2682.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu May  4 18:32:00 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">S F F F F F F O O C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">0.336354 -0.158725 -0.120539 -0.146554 -0.153136 -0.114761 -0.152955 -0.389337 -0.404965 -0.147980 -0.033684 -0.155692 -0.391065 0.376728 0.375380 -0.338691 -0.718121 -0.249132 -0.137633 -0.493115 0.231362 0.289109 0.256659 0.234462 0.210101 0.216843 0.231970 0.393947 0.343377 0.280564 0.256797 0.272431</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">S F F F F F F O O C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.336354 -0.158725 -0.120539 -0.146554 -0.153136 -0.114761 -0.152955 0.004610 -0.061588 0.083382 -0.033684 0.133417 0.100056 0.376728 0.375380 -0.338691 -0.059207 0.031431 0.119165 -0.220684</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.90667014e+00 4.94536237e-01 -1.19960522e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.65132477e+02 -2.18931312e+01 1.29983073e+02 3.08238194e+00 1.94364372e+00 1.30201539e+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">-4.0236 -0.0015 -0.0010 -0.0008 5.9504 12.3704 32.3585 43.8324 52.0279</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="90">32.1592 43.7861 51.9959 57.5704 70.0978 88.5484 93.2115 136.8269 147.1601 172.6077 179.0897 194.5152 205.1717 242.4103 256.1915 270.8465 286.5652 293.5633 301.1114 307.2847 313.7536 328.6215 362.2484 370.1239 383.8859 429.6201 457.1244 464.0977 478.5029 490.9408 526.2407 569.7318 572.8943 606.8971 614.9036 638.1612 682.2899 694.4528 715.4601 745.4958 768.5251 820.2787 843.3274 847.5668 907.4587 919.6164 946.3522 956.1164 976.9786 989.4418 1023.2322 1031.9340 1046.1109 1058.4254 1069.0411 1079.9838 1089.1575 1114.9972 1123.8472 1138.1578 1148.8879 1159.5047 1211.2630 1237.5995 1257.3035 1303.3887 1317.4256 1341.6035 1357.7273 1365.6296 1380.2089 1387.0912 1390.3613 1464.4104 1470.2966 1476.2706 1485.0540 1527.3294 2983.1059 3001.4769 3034.6804 3072.5801 3072.9233 3086.1719 3108.5275 3162.9919 3189.4880 3237.7723 3357.3468 3543.9488</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="90">9.6071 8.3420 5.9407 12.0093 14.7278 3.2442 5.6576 10.1260 3.3480 2.7533 2.4994 6.0250 4.3347 7.5500 3.5832 6.3761 5.0457 7.7931 2.4624 10.8100 1.6359 2.7910 4.8661 1.4662 5.1311 9.6709 4.4550 14.6779 9.8520 10.9952 4.0227 5.7673 7.5403 5.3769 7.8312 10.6651 5.4595 5.5574 1.1765 4.0866 1.4665 4.0704 1.5603 3.4330 2.7309 1.4098 3.5874 5.8731 3.3558 5.9812 5.1657 3.1105 3.9432 8.3391 2.8433 1.5059 3.7634 2.3724 2.1618 2.3452 4.5129 4.3615 1.4686 1.4088 1.2872 1.3189 1.2196 2.0217 1.2517 1.4482 1.1724 1.2515 1.2974 7.0856 1.0491 1.0764 1.0483 4.9930 1.0369 1.0818 1.0638 1.0890 1.0928 1.0987 1.1009 1.0923 1.0952 1.1006 1.0674 1.0663</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="90">0.0059 0.0094 0.0095 0.0235 0.0426 0.0150 0.0290 0.1117 0.0427 0.0483 0.0472 0.1343 0.1075 0.2614 0.1386 0.2756 0.2441 0.3957 0.1315 0.6014 0.0949 0.1776 0.3762 0.1183 0.4455 1.0517 0.5485 1.8627 1.3291 1.5614 0.6564 1.1030 1.4581 1.1668 1.7446 2.5590 1.4974 1.5791 0.3548 1.3382 0.5103 1.6137 0.6538 1.4530 1.3250 0.7025 1.8929 3.1633 1.8872 3.4500 3.1866 1.9516 2.5424 5.5041 1.9146 1.0349 2.6303 1.7378 1.6087 1.7900 3.5096 3.4549 1.2695 1.2714 1.1989 1.3201 1.2472 2.1439 1.3595 1.5912 1.3158 1.4187 1.4777 8.9526 1.3362 1.3821 1.3621 6.8624 5.4363 5.7420 5.7724 6.0574 6.0796 6.1656 6.2678 6.4383 6.5642 6.7981 7.0890 7.8908</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="90">0.4951 0.1706 0.4856 0.1708 0.0319 0.3842 1.8327 2.0130 0.6348 2.3467 3.0832 3.1188 2.7009 1.1300 0.4219 2.9488 10.6803 6.5900 15.3910 4.7708 84.7466 36.9467 20.9189 117.4518 6.2022 3.3314 24.3601 4.7586 1.7589 0.8928 4.1469 1.0335 2.9263 27.9547 21.1981 15.4163 3.6520 2.3000 106.1687 11.4543 34.0375 10.1647 22.5452 84.5793 55.7461 5.1544 24.8556 57.7095 71.4313 20.2158 11.7193 65.2199 57.9255 327.9592 27.8427 28.9716 88.3158 0.2014 50.1060 25.3576 240.1434 149.2815 19.6344 38.3368 15.0586 14.7952 1.1944 3.2309 5.6375 5.2704 25.9031 5.6481 10.9428 13.1497 5.0036 16.8256 13.4184 1.2765 29.2500 5.8347 8.6024 9.4651 18.0829 26.8047 24.2908 3.3736 2.2673 0.5994 454.9955 9.9772</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="32">16 9 9 9 9 9 9 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">310.1719191999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H12F6O2S/c1-2-6(8(18)7-4-3-5-20-7)9(19,10(12,13)14)11(15,16)17/h3-6,8,18-19H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,19,18,20,10,16,12,11,14,15,2,3,4,5,6,7,9,8,1/E:(10,11)(12,13,14,15,16,17)/CRV:3.3,4.3,5.3,7.3/rA:32SFFFFFFOOCCCCCCC3CC3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s8s10;s9s10;s10;s2s3s4s11;s5s6s7s11;s1s12;s13;s16;s18;s1s19;s10;s12;s13;s13;s17;s17;s17;s8;s9;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
