<?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-KIMIK2067</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000159193</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Sep-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="-3.4157"
                        y3="-0.3207"
                        z3="-0.4777"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-1.1504"
                        y3="-1.5105"
                        z3="-1.7841"/>
                  <atom elementType="F"
                        id="a3"
                        x3="0.7392"
                        y3="-2.0616"
                        z3="-0.8667"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-1.3002"
                        y3="-2.2589"
                        z3="0.8010"/>
                  <atom elementType="F"
                        id="a5"
                        x3="0.0797"
                        y3="-0.6866"
                        z3="1.3841"/>
                  <atom elementType="F"
                        id="a6"
                        x3="-0.5793"
                        y3="1.1218"
                        z3="-1.6317"/>
                  <atom elementType="F"
                        id="a7"
                        x3="0.9439"
                        y3="-0.0466"
                        z3="-2.6548"/>
                  <atom elementType="F"
                        id="a8"
                        x3="-2.4990"
                        y3="-0.1510"
                        z3="1.9463"/>
                  <atom elementType="F"
                        id="a9"
                        x3="-1.5804"
                        y3="1.2065"
                        z3="0.5236"/>
                  <atom elementType="F"
                        id="a10"
                        x3="0.9320"
                        y3="1.1567"
                        z3="0.6246"/>
                  <atom elementType="F"
                        id="a11"
                        x3="1.8488"
                        y3="2.0253"
                        z3="-1.1495"/>
                  <atom elementType="F"
                        id="a12"
                        x3="3.2828"
                        y3="-0.3646"
                        z3="-1.5144"/>
                  <atom elementType="F"
                        id="a13"
                        x3="2.3616"
                        y3="-1.1460"
                        z3="0.2988"/>
                  <atom elementType="F"
                        id="a14"
                        x3="4.1955"
                        y3="1.8273"
                        z3="-0.0375"/>
                  <atom elementType="F"
                        id="a15"
                        x3="3.2743"
                        y3="0.9556"
                        z3="1.7305"/>
                  <atom elementType="F"
                        id="a16"
                        x3="4.7662"
                        y3="-1.3155"
                        z3="1.4415"/>
                  <atom elementType="F"
                        id="a17"
                        x3="5.9431"
                        y3="0.5187"
                        z3="1.5280"/>
                  <atom elementType="F"
                        id="a18"
                        x3="5.6894"
                        y3="-0.5141"
                        z3="-0.3681"/>
                  <atom elementType="O"
                        id="a19"
                        x3="-3.1352"
                        y3="0.4269"
                        z3="-1.6890"/>
                  <atom elementType="O"
                        id="a20"
                        x3="-3.6819"
                        y3="-1.7454"
                        z3="-0.5464"/>
                  <atom elementType="N"
                        id="a21"
                        x3="-4.7155"
                        y3="0.4321"
                        z3="0.3547"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.2029"
                        y3="-1.0877"
                        z3="-0.8971"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.8783"
                        y3="-1.0037"
                        z3="0.4660"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.4010"
                        y3="0.2052"
                        z3="-1.4293"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.0583"
                        y3="-0.0632"
                        z3="0.6645"/>
                  <atom elementType="C"
                        id="a26"
                        x3="1.4925"
                        y3="0.8457"
                        z3="-0.5788"/>
                  <atom elementType="C"
                        id="a27"
                        x3="2.7364"
                        y3="0.0051"
                        z3="-0.3272"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.8243"
                        y3="0.6463"
                        z3="0.5218"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.6195"
                        y3="1.8747"
                        z3="0.6847"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-5.4203"
                        y3="-0.3412"
                        z3="1.4057"/>
                  <atom elementType="C"
                        id="a31"
                        x3="5.0609"
                        y3="-0.1788"
                        z3="0.7767"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-5.7427"
                        y3="2.6309"
                        z3="0.0042"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-6.5922"
                        y3="-1.0832"
                        z3="0.7956"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.6735"
                        y3="2.2850"
                        z3="0.3180"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.6266"
                        y3="2.0463"
                        z3="1.7661"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.7950"
                        y3="0.3105"
                        z3="2.2024"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.7371"
                        y3="-1.0497"
                        z3="1.8851"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.7117"
                        y3="2.4883"
                        z3="-1.0812"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-6.7199"
                        y3="2.2874"
                        z3="0.3586"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.6626"
                        y3="3.7025"
                        z3="0.2111"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.2989"
                        y3="-0.3855"
                        z3="0.3339"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.2706"
                        y3="-1.7878"
                        z3="0.0230"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-7.1267"
                        y3="-1.6481"
                        z3="1.5657"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a30 a37" order="S"/>
                  <bond atomRefs2="a32 a38" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a32 a40" order="S"/>
                  <bond atomRefs2="a33 a41" order="S"/>
                  <bond atomRefs2="a33 a43" order="S"/>
                  <bond atomRefs2="a33 a42" order="S"/>
               </bondArray>
               <formula concise="C 12 H 10 F 17 N 1 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">545.1717543999998</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/C12H10F17NO2S/c1-3-30(4-2)33(31,32)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,33,29,30,26,24,27,22,28,23,31,25,10,11,6,7,12,13,2,3,14,15,4,5,16,17,18,8,9,21,19,20,1/E:(1,2)(3,4)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26,27)(28,29)(31,32)/CRV:31.1,32.1/rA:43SFFFFFFFFFFFFFFFFFO1O1NCCCCCCCCCCCCHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;s1;s1;s1;s2s3;s4s5s22;s6s7s22;s1s8s9s23;s10s11s24;s12s13s26;s14s15s27;s21;s21;s16s17s18s28;s29;s30;s29;s29;s30;s30;s32;s32;s32;s33;s33;s33;/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-4235.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=000159193.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000159193</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">32 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="43">0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">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 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="42">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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 21 21 22 22 23 24 26 27 28 29 29 29 30 30 30 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">19 20 21 25 22 22 23 23 24 24 25 25 26 26 27 27 28 28 31 31 31 29 30 23 24 25 26 27 28 31 32 34 35 33 36 37 38 39 40 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.4508 1.451 1.7173 1.7926 1.365 1.3553 1.3659 1.3643 1.3572 1.3638 1.3583 1.364 1.3635 1.358 1.3582 1.3629 1.3584 1.3635 1.3494 1.3525 1.3483 1.483 1.483 1.5236 1.523 1.522 1.5248 1.5222 1.5217 1.5083 1.5154 1.0944 1.095 1.5153 1.0954 1.0948 1.0952 1.0948 1.0943 1.0952 1.094 1.0945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="81">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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">19 19 19 20 20 21 1 1 29 2 2 2 3 3 23 4 4 4 5 5 22 6 6 6 7 7 22 1 1 1 8 8 9 10 10 10 11 11 24 12 12 12 13 13 26 14 14 14 15 15 27 21 21 21 32 32 34 21 21 21 33 33 36 16 16 16 17 17 18 29 29 29 38 38 39 30 30 30 41 41 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 1 1 1 1 1 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">20 21 25 21 25 25 29 30 30 3 23 24 23 24 24 5 22 25 22 25 25 7 22 26 22 26 26 8 9 23 9 23 23 11 24 27 24 27 27 13 26 28 26 28 28 15 27 31 27 31 31 32 34 35 34 35 35 33 36 37 36 37 37 17 18 28 18 28 28 38 39 40 39 40 40 41 42 43 42 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">120.1262 108.9745 108.1534 108.3315 108.0672 101.6139 119.0319 118.3363 112.3525 105.932 106.902 108.1261 109.1285 110.012 116.2068 105.393 107.7993 107.2414 107.6744 108.2421 119.634 106.153 109.8173 108.4531 108.3676 107.0864 116.4571 110.2626 109.4637 114.533 105.744 109.5537 106.8654 106.2987 107.0883 108.421 108.5594 109.5566 116.4349 106.3935 109.547 108.3475 108.5182 107.2322 116.3429 106.1403 109.3892 108.7316 107.5656 107.7578 116.7395 109.7254 110.2486 111.8269 107.6457 111.1298 106.1271 109.7272 111.5794 110.5611 108.6401 110.0011 106.2607 107.6502 108.0962 111.4088 107.2079 110.2759 112.0067 111.0444 111.0786 110.4561 107.773 108.2288 108.1424 110.9061 111.8623 110.312 107.5949 108.0785 107.9422</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="108">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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">19 19 20 20 25 25 19 19 19 20 20 20 21 21 21 1 1 1 30 30 30 1 1 1 29 29 29 2 2 2 3 3 3 24 24 24 2 2 2 3 3 3 23 23 23 4 4 4 5 5 5 22 22 22 6 6 6 7 7 7 22 22 22 10 10 10 11 11 11 24 24 24 12 12 12 13 13 13 26 26 26 14 14 14 15 15 15 27 27 27 21 21 21 34 34 34 35 35 35 21 21 21 36 36 36 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 30 30 30 30 30 30 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="108">29 30 29 30 29 30 8 9 23 8 9 23 8 9 23 32 34 35 32 34 35 33 36 37 33 36 37 4 5 25 4 5 25 4 5 25 6 7 26 6 7 26 6 7 26 1 8 9 1 8 9 1 8 9 10 11 27 10 11 27 10 11 27 12 13 28 12 13 28 12 13 28 14 15 31 14 15 31 14 15 31 16 17 18 16 17 18 16 17 18 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="108">-54.0184 163.4697 173.6795 31.1676 59.999 -82.5129 150.5244 34.5966 -85.3734 -77.9809 166.0914 46.1214 35.8969 -80.0309 159.9991 118.9414 0.5491 -117.2698 -96.4524 145.1553 27.3365 -91.0605 148.4772 30.4457 124.0642 3.6019 -114.4296 61.9399 175.1995 -60.7968 -52.205 61.0545 -174.9417 -177.2649 -64.0054 59.9983 56.4181 -59.1282 -179.861 171.6711 56.1247 -64.608 -63.7203 -179.2667 60.0006 -67.486 56.9927 171.1073 179.2528 -56.2685 57.8462 55.5232 -179.9981 -65.8835 62.9496 -51.4393 -175.582 177.1163 62.7275 -61.4152 -61.4713 -175.8601 59.9972 177.4952 61.7247 -59.2378 -66.896 177.3336 56.371 56.7337 -59.0367 -179.9993 67.8428 -177.2893 -56.1109 -177.6892 -62.8212 58.3571 -56.0445 58.8235 -179.9982 174.5036 55.0291 -64.2771 59.8696 -59.6048 -178.9111 -61.2074 179.3181 60.0119 -57.9218 61.9998 -178.004 62.0701 -178.0084 -58.0122 177.8826 -62.1958 57.8004 -59.6179 60.5098 -179.3276 62.6115 -177.2608 -57.0983 178.5405 -61.3318 58.8307</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">241</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">258</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">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 24753 NPrTT= 130008 LenC2= 18847 LenP2D= 56288.</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= 358 RedAO= T EigKep= 1.41D-03 NBF= 358</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358</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 19 out of a maximum of 241</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="123">0.00167 0.00353 0.00456 0.00480 0.00503 0.00520 0.00564 0.00564 0.00603 0.00777 0.00866 0.00888 0.01110 0.01805 0.04332 0.04359 0.04450 0.04547 0.04681 0.05140 0.05276 0.05378 0.05464 0.05554 0.05630 0.05648 0.05789 0.05860 0.05902 0.06908 0.06971 0.07194 0.07236 0.07292 0.07909 0.08335 0.08640 0.08777 0.08908 0.09045 0.09132 0.09290 0.10784 0.11861 0.12746 0.12794 0.13655 0.14268 0.14728 0.15243 0.15324 0.15797 0.15928 0.15996 0.16005 0.16011 0.16055 0.16155 0.16345 0.17608 0.18918 0.19373 0.19554 0.20124 0.20349 0.20524 0.20693 0.21321 0.21790 0.22020 0.22721 0.22797 0.24243 0.24859 0.24994 0.25084 0.25236 0.25318 0.26029 0.26994 0.27464 0.29565 0.29779 0.30021 0.30174 0.30837 0.30870 0.31332 0.31978 0.32471 0.34207 0.34225 0.34240 0.34248 0.34265 0.34281 0.34295 0.34315 0.34336 0.34359 0.34509 0.36004 0.38255 0.46488 0.50215 0.50833 0.51910 0.52091 0.52206 0.52260 0.52450 0.52470 0.52666 0.53011 0.53335 0.53639 0.53915 0.54265 0.54407 0.55226 0.55284 0.69741 0.95498</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.01289788D-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">0.00183098 0.00000240 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000869 0.00000855 0.00000855</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="231">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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="231">3.05255 3.05415 3.43240 4.12122 2.67373 2.67617 2.67558 2.70104 2.67085 2.67181 2.67471 2.64501 2.66744 2.68013 2.66423 2.67340 2.66140 2.67005 2.63935 2.64144 2.64707 2.81330 2.81988 2.98280 2.98816 2.92376 2.99304 2.98048 2.98535 2.97959 2.91206 2.08796 2.09822 2.91119 2.09270 2.08976 2.08371 2.08554 2.08822 2.08351 2.08375 2.08989 2.15833 1.89261 1.80865 1.87175 1.88640 1.81825 1.99665 2.00919 2.10234 1.88461 1.86313 1.84335 1.85928 1.86792 2.13452 1.86228 1.85163 1.86072 1.88225 1.91129 2.08359 1.87230 1.88051 1.85162 1.85152 1.87478 2.12103 1.78387 1.84958 2.08501 1.88461 1.88581 1.95960 1.88008 1.89052 1.90341 1.83984 1.87016 2.07113 1.88482 1.91326 1.88291 1.89536 1.88787 1.99660 1.89178 1.90027 1.88252 1.91221 1.87325 2.00097 1.92779 1.87787 1.93033 1.90801 1.92471 1.89410 1.94418 1.88733 1.90726 1.95207 1.89904 1.87224 1.88744 1.89989 1.94277 1.89330 1.90679 1.93245 1.93181 1.95222 1.90086 1.89837 1.89692 1.88228 1.94861 1.92356 1.91182 1.89224 1.89340 1.89310 -0.79633 2.94167 3.11903 0.57385 1.12180 -1.42338 2.46196 0.49005 -1.74258 -1.50380 2.80747 0.57484 0.48301 -1.48890 2.56165 2.56722 0.48579 -1.58025 -1.20538 2.99637 0.93034 -1.93993 2.19147 0.15889 1.83692 -0.31487 -2.34744 1.07657 3.06661 -1.02229 -0.93383 1.05621 -3.03269 -3.08565 -1.09562 1.09867 1.03813 -0.96255 -3.10657 3.04324 1.04256 -1.10145 -1.09210 -3.09278 1.04639 -1.05560 0.97026 3.04666 -3.06409 -1.03823 1.03818 1.03866 3.06452 -1.14226 0.99290 -1.01562 -3.10933 2.99098 0.98247 -1.11124 -1.15917 3.11550 1.02180 2.85142 0.79591 -1.31451 -1.40133 2.82635 0.71593 0.67673 -1.37877 2.79399 0.73063 2.79680 -1.37945 2.76537 -1.45165 0.65529 -1.40326 0.66291 2.76985 2.88497 0.80176 -1.28233 0.84990 -1.23331 2.96579 -1.27839 2.92158 0.83749 -1.00356 1.11640 -3.08797 1.05952 -3.10370 -1.02489 3.14062 -1.02261 1.05620 -1.02342 1.08062 -3.12104 1.09098 -3.08817 -1.00664 -3.12708 -1.02304 1.05849</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="231">3.05226 3.05388 3.43368 4.12208 2.67389 2.67612 2.67578 2.70105 2.67090 2.67177 2.67470 2.64530 2.66755 2.67993 2.66439 2.67328 2.66166 2.67022 2.63924 2.64174 2.64704 2.81316 2.81971 2.98279 2.98782 2.92365 2.99300 2.98055 2.98531 2.97905 2.91222 2.08786 2.09826 2.91137 2.09277 2.08964 2.08374 2.08554 2.08820 2.08346 2.08380 2.08991 2.15834 1.89265 1.80902 1.87145 1.88620 1.81837 1.99638 2.00865 2.10211 1.88471 1.86315 1.84325 1.85952 1.86795 2.13427 1.86235 1.85172 1.86076 1.88212 1.91121 2.08360 1.87243 1.88026 1.85162 1.85161 1.87466 2.12120 1.78394 1.84981 2.08477 1.88431 1.88604 1.95958 1.88039 1.89047 1.90310 1.83989 1.86993 2.07138 1.88475 1.91321 1.88300 1.89559 1.88780 1.99647 1.89151 1.90008 1.88302 1.91270 1.87326 2.00043 1.92779 1.87758 1.93040 1.90818 1.92476 1.89410 1.94410 1.88739 1.90700 1.95224 1.89889 1.87250 1.88743 1.89988 1.94254 1.89320 1.90725 1.93235 1.93201 1.95190 1.90108 1.89834 1.89689 1.88224 1.94848 1.92357 1.91193 1.89228 1.89340 1.89307 -0.79704 2.94259 3.11851 0.57496 1.12159 -1.42197 2.46273 0.49104 -1.74159 -1.50290 2.80859 0.57596 0.48354 -1.48815 2.56240 2.56990 0.48845 -1.57746 -1.20454 2.99719 0.93129 -1.93896 2.19224 0.15946 1.83965 -0.31234 -2.34512 1.07756 3.06767 -1.02144 -0.93306 1.05705 -3.03206 -3.08497 -1.09486 1.09921 1.03738 -0.96338 -3.10743 3.04257 1.04181 -1.10224 -1.09259 -3.09335 1.04578 -1.05587 0.97012 3.04629 -3.06443 -1.03844 1.03773 1.03856 3.06455 -1.14246 0.99338 -1.01549 -3.10910 2.99156 0.98268 -1.11093 -1.15845 3.11586 1.02225 2.85077 0.79524 -1.31518 -1.40189 2.82577 0.71536 0.67622 -1.37930 2.79347 0.72901 2.79503 -1.38120 2.76368 -1.45349 0.65346 -1.40478 0.66123 2.76819 2.88428 0.80092 -1.28327 0.84924 -1.23411 2.96488 -1.27933 2.92051 0.83631 -1.00229 1.11755 -3.08693 1.06053 -3.10282 -1.02411 -3.14142 -1.02158 1.05712 -1.02369 1.08032 -3.12130 1.09085 -3.08832 -1.00676 -3.12688 -1.02287 1.05869</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">0.000242 0.000050 0.008248 0.001831</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">-1.210536e-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="42">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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 21 21 22 22 23 24 26 27 28 29 29 29 30 30 30 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">19 20 21 25 22 22 23 23 24 24 25 25 26 26 27 27 28 28 31 31 31 29 30 23 24 25 26 27 28 31 32 34 35 33 36 37 38 39 40 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.6153 1.6162 1.8163 2.1809 1.4149 1.4162 1.4159 1.4293 1.4134 1.4139 1.4154 1.3997 1.4115 1.4183 1.4099 1.4147 1.4084 1.4129 1.3967 1.3978 1.4008 1.4887 1.4922 1.5784 1.5813 1.5472 1.5839 1.5772 1.5798 1.5767 1.541 1.1049 1.1103 1.5405 1.1074 1.1059 1.1027 1.1036 1.105 1.1025 1.1027 1.1059</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0002|-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 =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-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 =   -0.0001|-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 =   -0.0002|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="81">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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">19 19 19 20 20 21 1 1 29 2 2 2 3 3 23 4 4 4 5 5 22 6 6 6 7 7 22 1 1 1 8 8 9 10 10 10 11 11 24 12 12 12 13 13 26 14 14 14 15 15 27 21 21 21 32 32 34 21 21 21 33 33 36 16 16 16 17 17 18 29 29 29 38 38 39 30 30 30 41 41 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 1 1 1 1 1 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">20 21 25 21 25 25 29 30 30 3 23 24 23 24 24 5 22 25 22 25 25 7 22 26 22 26 26 8 9 23 9 23 23 11 24 27 24 27 27 13 26 28 26 28 28 15 27 31 27 31 31 32 34 35 34 35 35 33 36 37 36 37 37 17 18 28 18 28 28 38 39 40 39 40 40 41 42 43 42 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="81">123.6631 108.4383 103.6279 107.2435 108.083 104.1778 114.3994 115.118 120.455 107.9804 106.7498 105.6162 106.5287 107.0238 122.2989 106.7007 106.0904 106.6115 107.845 109.5088 119.3807 107.2749 107.7454 106.0902 106.0844 107.4171 121.5261 102.2083 105.973 119.4621 107.9801 108.0487 112.277 107.7205 108.3187 109.0572 105.415 107.1522 118.6669 107.9923 109.6218 107.883 108.5959 108.1669 114.397 108.3908 108.8777 107.8604 109.5617 107.3291 114.647 110.4544 107.5943 110.5998 109.3211 110.2776 108.5237 111.3935 108.136 109.2777 111.8453 108.8072 107.2715 108.1425 108.8559 111.3125 108.4783 109.2508 110.7214 110.6846 111.8538 108.9112 108.7687 108.6853 107.8467 111.6471 110.2117 109.5395 108.4173 108.484 108.4664</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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-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 =    0.0|-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 =    0.0|-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 =   -0.0001|-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 =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="107">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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">19 19 20 20 25 25 19 19 19 20 20 20 21 21 21 1 1 1 30 30 30 1 1 1 29 29 29 2 2 2 3 3 3 24 24 24 2 2 2 3 3 3 23 23 23 4 4 4 5 5 5 22 22 22 6 6 6 7 7 7 22 22 22 10 10 10 11 11 11 24 24 24 12 12 12 13 13 13 26 26 26 14 14 14 15 15 15 27 27 27 21 21 21 34 34 34 35 35 35 21 21 21 36 36 36 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 30 30 30 30 30 30 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="107">29 30 29 30 29 30 8 9 23 8 9 23 8 9 23 32 34 35 32 34 35 33 36 37 33 36 37 4 5 25 4 5 25 4 5 25 6 7 26 6 7 26 6 7 26 1 8 9 1 8 9 1 8 9 10 11 27 10 11 27 10 11 27 12 13 28 12 13 28 12 13 28 14 15 31 14 15 31 14 15 31 16 17 18 16 17 18 16 17 18 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="107">-45.6263 168.5454 178.7072 32.8789 64.2745 -81.5537 141.06 28.078 -99.8425 -86.1616 160.8563 32.9359 27.6744 -85.3077 146.7719 147.0909 27.8337 -90.5416 -69.0632 171.6796 53.3043 -111.1499 125.562 9.104 105.2475 -18.0407 -134.4987 61.6828 175.7035 -58.5731 -53.5044 60.5164 -173.7603 -176.7949 -62.7741 62.9492 59.4805 -55.1502 -177.9931 174.3651 59.7344 -63.1085 -62.5727 -177.2033 59.9537 -60.4817 55.5917 174.561 -175.5595 -59.4861 59.4832 59.5107 175.5841 -65.4466 56.8887 -58.1907 -178.1512 171.3706 56.2911 -63.6694 -66.4155 178.5051 58.5446 163.3741 45.6025 -75.3159 -80.2903 161.9382 41.0198 38.7737 -78.9978 160.0838 41.862 160.2447 -79.0364 158.4439 -83.1734 37.5455 -80.4007 37.982 158.7009 165.2968 45.9376 -73.4719 48.6958 -70.6634 169.927 -73.2465 167.3942 47.9847 -57.4995 63.9651 -176.9278 60.7063 -177.8291 -58.7221 -180.0557 -58.5911 60.5159 -58.6376 61.9148 -178.8224 62.5087 -176.9389 -57.6761 -179.1684 -58.6159</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.4157"
                                 y3="-0.3207"
                                 z3="-0.4777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-1.1504"
                                 y3="-1.5105"
                                 z3="-1.7841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="0.7392"
                                 y3="-2.0616"
                                 z3="-0.8667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-1.3002"
                                 y3="-2.2589"
                                 z3="0.8010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="0.0797"
                                 y3="-0.6866"
                                 z3="1.3841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-0.5793"
                                 y3="1.1218"
                                 z3="-1.6317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="0.9439"
                                 y3="-0.0466"
                                 z3="-2.6548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a8"
                                 x3="-2.4990"
                                 y3="-0.1510"
                                 z3="1.9463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a9"
                                 x3="-1.5804"
                                 y3="1.2065"
                                 z3="0.5236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a10"
                                 x3="0.9320"
                                 y3="1.1567"
                                 z3="0.6246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a11"
                                 x3="1.8488"
                                 y3="2.0253"
                                 z3="-1.1495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a12"
                                 x3="3.2828"
                                 y3="-0.3646"
                                 z3="-1.5144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a13"
                                 x3="2.3616"
                                 y3="-1.1460"
                                 z3="0.2988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a14"
                                 x3="4.1955"
                                 y3="1.8273"
                                 z3="-0.0375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a15"
                                 x3="3.2743"
                                 y3="0.9556"
                                 z3="1.7305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a16"
                                 x3="4.7662"
                                 y3="-1.3155"
                                 z3="1.4415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a17"
                                 x3="5.9431"
                                 y3="0.5187"
                                 z3="1.5280">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a18"
                                 x3="5.6894"
                                 y3="-0.5141"
                                 z3="-0.3681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.1352"
                                 y3="0.4269"
                                 z3="-1.6890">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-3.6819"
                                 y3="-1.7454"
                                 z3="-0.5464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a21"
                                 x3="-4.7155"
                                 y3="0.4321"
                                 z3="0.3547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.2029"
                                 y3="-1.0877"
                                 z3="-0.8971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.8783"
                                 y3="-1.0037"
                                 z3="0.4660">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.4010"
                                 y3="0.2052"
                                 z3="-1.4293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.0583"
                                 y3="-0.0632"
                                 z3="0.6645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.4925"
                                 y3="0.8457"
                                 z3="-0.5788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.7364"
                                 y3="0.0051"
                                 z3="-0.3272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.8243"
                                 y3="0.6463"
                                 z3="0.5218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.6195"
                                 y3="1.8747"
                                 z3="0.6847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.4203"
                                 y3="-0.3412"
                                 z3="1.4057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.0609"
                                 y3="-0.1788"
                                 z3="0.7767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-5.7427"
                                 y3="2.6309"
                                 z3="0.0042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-6.5922"
                                 y3="-1.0832"
                                 z3="0.7956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.6735"
                                 y3="2.2850"
                                 z3="0.3180">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.6266"
                                 y3="2.0463"
                                 z3="1.7661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.7950"
                                 y3="0.3105"
                                 z3="2.2024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.7371"
                                 y3="-1.0497"
                                 z3="1.8851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.7117"
                                 y3="2.4883"
                                 z3="-1.0812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-6.7199"
                                 y3="2.2874"
                                 z3="0.3586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.6626"
                                 y3="3.7025"
                                 z3="0.2111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.2989"
                                 y3="-0.3855"
                                 z3="0.3339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.2706"
                                 y3="-1.7878"
                                 z3="0.0230">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-7.1267"
                                 y3="-1.6481"
                                 z3="1.5657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a21 a30" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a29 a34" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a36" order="S"/>
                           <bond atomRefs2="a30 a37" order="S"/>
                           <bond atomRefs2="a32 a38" order="S"/>
                           <bond atomRefs2="a32 a39" order="S"/>
                           <bond atomRefs2="a32 a40" order="S"/>
                           <bond atomRefs2="a33 a41" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 10 F 17 N 1 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">545.1717543999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H10F17NO2S/c1-3-30(4-2)33(31,32)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:32,33,29,30,26,24,27,22,28,23,31,25,10,11,6,7,12,13,2,3,14,15,4,5,16,17,18,8,9,21,19,20,1/E:(1,2)(3,4)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26,27)(28,29)(31,32)/CRV:31.1,32.1/rA:43SFFFFFFFFFFFFFFFFFO1O1NCCCCCCCCCCCCHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;s1;s1;s1;s2s3;s4s5s22;s6s7s22;s1s8s9s23;s10s11s24;s12s13s26;s14s15s27;s21;s21;s16s17s18s28;s29;s30;s29;s29;s30;s30;s32;s32;s32;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 2.872958 0.000000 4.521642 2.171617 0.000000 3.141183 2.695419 2.641837 0.000000 3.977185 3.497063 2.718762 2.171694 0.000000 3.384921 2.697848 3.529547 4.226921 3.577659 0.000000 4.880677 2.699484 2.701745 4.676838 4.179612 2.175323 0.000000 2.597097 4.193190 4.695668 2.681805 2.693071 4.255273 5.747572 0.000000 2.589067 3.590608 4.241928 3.487759 2.660868 2.377960 4.247891 2.170416 0.000000 4.722316 4.153575 3.552267 4.084135 2.168181 2.715904 3.493213 3.902401 2.514922 0.000000 5.802585 4.679722 4.244283 5.663481 4.111356 2.635242 2.716163 5.763994 3.902449 2.177710 0.000000 6.778390 4.586838 3.125576 5.472964 4.331840 4.139923 2.621467 6.741756 5.502046 3.523625 2.810895 0.000000 5.887382 4.099448 2.197475 3.859991 2.568266 4.185527 3.455764 5.227783 4.596102 2.729895 3.523873 2.178736 0.000000 7.920735 6.539890 5.268503 6.899481 5.027967 5.083101 4.575441 7.257097 5.836201 3.396839 2.604371 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6.705756 7.631472 5.229666 8.390514 9.751965 10.672394 2.165258 3.113666 12.043430 1.094765 3.401209 3.046671 2.533987 2.857127 4.171083 1.769139 0.000000 4.659307 7.177475 8.681564 7.410587 7.322168 5.991316 8.118804 5.279086 4.795000 7.081019 7.815713 9.976915 9.375683 10.037944 9.472181 11.638474 12.106324 12.123658 4.552767 5.846075 3.407805 7.347275 6.715863 7.189525 5.232308 7.744721 9.192591 9.971869 2.157129 4.223421 11.418312 1.094326 4.910063 2.444842 2.496862 3.935539 5.122717 1.773903 1.772610 0.000000 3.967636 6.599667 8.298301 6.301763 7.459043 7.161603 8.774448 5.068912 5.938998 8.379177 9.575638 10.741928 9.690452 11.711347 10.749028 12.151474 13.326441 13.007893 4.699842 3.963199 2.709771 7.236136 6.451645 7.921254 5.260899 8.923990 10.064635 11.172533 3.522889 2.163297 12.369456 3.410151 1.095161 4.502816 3.886648 2.497483 3.067605 3.574974 2.735004 4.405031 0.000000 3.248621 5.436815 7.071339 5.052929 6.587226 6.602628 7.889956 4.539071 5.586986 7.804451 9.046499 9.780417 8.660419 11.073024 10.077049 11.137601 12.520361 12.033988 4.203162 2.650921 2.730626 6.176869 5.466988 7.112768 4.596655 8.219684 9.190385 10.396184 4.071595 2.174286 11.469954 4.450162 1.093983 4.839386 4.521223 3.062490 2.522663 4.451591 4.113606 5.527064 1.766495 0.000000 4.439481 6.852463 8.243782 5.908125 7.272528 7.795137 9.247270 4.878706 6.324252 8.584592 10.071037 10.931243 9.585665 11.951605 10.723209 11.898198 13.248250 13.010686 5.552546 4.041915 3.406998 7.370104 6.377076 8.310897 5.386348 9.225428 10.178255 11.237366 4.412747 2.155316 12.301177 4.760628 1.094466 5.380578 4.465339 2.452535 2.484006 5.110588 4.136513 5.710293 1.772327 1.769844 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3173533 0.0694855 0.0690858</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="132">-24.35675 -24.35616 -24.35525 -24.35491 -24.35426 -24.35392 -24.35356 -24.35230 -24.35169 -24.34994 -24.34980 -24.34726 -24.34567 -18.79126 -18.79039 -14.05307 -10.20944 -10.16214 -10.16036 -10.15951 -10.15784 -10.15745 -10.15413 -10.14629 -9.95583 -9.95270 -9.89763 -9.88943 -7.97009 -5.98970 -5.98664 -5.98605 -1.28886 -1.27711 -1.26556 -1.25660 -1.25111 -1.24348 -1.23910 -1.22612 -1.19822 -1.19106 -1.18750 -1.18475 -1.18313 -1.17976 -1.17769 -1.17443 -1.17023 -1.12815 -1.00559 -0.89722 -0.84452 -0.82280 -0.80516 -0.77353 -0.74304 -0.72460 -0.71853 -0.69028 -0.66930 -0.65770 -0.63278 -0.62130 -0.61534 -0.61431 -0.60522 -0.60285 -0.59961 -0.59389 -0.59283 -0.58696 -0.58614 -0.57973 -0.57262 -0.56891 -0.55638 -0.54820 -0.54564 -0.54237 -0.53803 -0.52018 -0.49970 -0.47381 -0.47110 -0.46813 -0.46657 -0.46126 -0.45860 -0.45509 -0.45334 -0.44819 -0.44506 -0.44205 -0.43783 -0.43769 -0.43200 -0.43163 -0.42761 -0.42648 -0.42471 -0.42197 -0.41887 -0.41776 -0.41456 -0.41358 -0.41209 -0.41100 -0.40682 -0.40621 -0.40491 -0.40345 -0.39818 -0.39512 -0.39384 -0.39206 -0.38937 -0.38729 -0.37861 -0.37157 -0.36051 -0.35648 -0.35271 -0.34212 -0.33852 -0.33537 -0.31523 -0.31194 -0.29870 -0.29448 -0.28979 -0.23474</array>
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.0952 -6.4031 -7.6920 -10.5634 -16.5223 0.6903</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">40.3525 16.4087 17.6733 52.7860 38.9946 70.8571 54.6133 -3.0090 6.9448 -2.9101</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13984.5915 -1783.6718 -1593.6986 -152.1888 -328.2471 -59.3931 1.4248 -21.1557 0.7720 -2716.8256 -2683.0784 -561.0170 -10.0424 -18.8093 15.8595</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="-3.716406"
                                 y3="-0.07944"
                                 z3="-0.771269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-0.986907"
                                 y3="-1.374318"
                                 z3="-1.874505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="0.832902"
                                 y3="-2.143468"
                                 z3="-0.716414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-1.422819"
                                 y3="-2.223973"
                                 z3="0.710739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="F"
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                                 x3="0.072467"
                                 y3="-0.713388"
                                 z3="1.543205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-0.100269"
                                 y3="1.217891"
                                 z3="-1.712741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="1.314815"
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                                 id="a39"
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                                 id="a43"
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a21 a30" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a29 a34" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a36" order="S"/>
                           <bond atomRefs2="a30 a37" order="S"/>
                           <bond atomRefs2="a32 a40" order="S"/>
                           <bond atomRefs2="a32 a39" order="S"/>
                           <bond atomRefs2="a32 a38" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a33 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 10 F 17 N 1 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">545.1717543999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8F17.C4H10NO2S/c9-1(10)2(11,12)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)25;1-3-5(4-2)8(6)7/h;3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,22,24,26,27,28,31,8,9,4,5,2,3,6,7,10,11,12,13,14,15,16,17,18;32,33,29,30,21,19,20,1/E:(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25);(1,2)(3,4)(6,7)/CRV:1.3;6.1,7.1,8.3/rA:43S3FFFFFFFFFFFFFFFFFO1O1NCCCC3CCCCCCCCHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;s1;s1;s1;s2s3;s4s5s22;s6s7s22;s8s9s23;s10s11s24;s12s13s26;s14s15s27;s21;s21;s16s17s18s28;s29;s30;s29;s29;s30;s30;s32;s32;s32;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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8.550562 9.686869 0.000000 2.797653 5.661814 6.991201 4.631061 5.816225 6.542640 8.000588 3.202742 4.622241 7.475120 8.957524 9.515530 8.535693 11.226988 10.218403 10.879630 12.535755 11.492070 4.122845 3.046862 1.492219 6.027556 4.917679 7.037431 3.789578 8.023272 9.022796 10.361263 2.587479 0.000000 9.428753 7.253731 5.402423 7.261607 5.506212 6.430484 5.639983 8.212960 7.302495 4.400895 4.393851 3.202004 2.824845 2.414880 2.410311 1.396686 1.397790 1.400767 9.487289 9.838214 10.721689 5.974691 6.467696 5.369470 7.574445 4.037038 2.656939 1.576731 10.809084 11.263578 0.000000 4.067658 7.208878 8.787589 6.929967 7.354517 6.949044 8.948351 4.786242 5.031398 8.020680 9.289256 10.757496 9.890094 11.899438 10.711031 12.001858 13.408621 12.832857 4.288650 5.192841 2.488861 7.515936 6.600393 7.943362 5.082834 8.748060 10.071530 11.177092 1.540998 3.187543 12.314616 0.000000 3.800791 6.645260 8.156081 5.836323 7.261076 7.731270 9.095854 4.729087 6.038068 8.917465 10.261706 10.773749 9.934007 12.580302 11.679455 12.348295 13.977920 12.853633 4.939006 3.686270 2.505406 7.231518 6.265287 8.267223 5.210737 9.374131 10.387015 11.771303 3.544246 1.540538 12.691588 3.556559 0.000000 2.717488 5.463874 7.039550 5.635029 5.773441 4.815718 6.893632 3.699850 3.134820 6.051058 7.149776 8.756708 8.066312 9.811643 8.747241 10.225383 11.465534 10.931837 2.508585 4.241541 2.105128 5.682734 4.983896 5.891709 3.478487 6.687974 8.085132 9.174748 1.104902 3.478010 10.401877 2.173056 4.404953 0.000000 3.280891 6.035074 7.194620 5.336689 5.371817 5.635191 7.637490 2.851779 3.243700 6.155384 7.736583 9.067371 7.940989 10.164063 8.810602 9.929032 11.447697 10.901703 3.827409 4.589835 2.147633 5.986379 4.861015 6.444083 3.347564 7.037306 8.250439 9.307263 1.110330 2.843270 10.342521 2.189401 4.045960 1.798095 0.000000 3.553401 6.348946 7.447167 5.006056 5.878528 6.974132 8.550783 3.117221 4.732814 7.549832 9.228742 9.869053 8.664735 11.441575 10.230671 10.825759 12.575342 11.647065 4.815765 4.006681 2.117031 6.502144 5.218232 7.463302 4.036766 8.270105 9.239494 10.488385 2.627173 1.107407 11.329620 3.110560 2.206631 3.663492 2.492271 0.000000 2.704111 5.067299 6.220859 3.749173 5.208141 6.313263 7.520464 2.864799 4.541141 7.152858 8.652979 8.879720 7.891431 10.755504 9.839674 10.289618 11.990690 10.799540 4.253899 2.511668 2.130546 5.410211 4.282283 6.596098 3.441926 7.608132 8.466253 9.860924 3.381771 1.105852 10.675427 4.224485 2.166702 4.127815 3.505939 1.782258 0.000000 4.151352 7.282346 9.069475 7.318744 7.937975 7.140849 9.059291 5.460076 5.559979 8.545349 9.603945 11.072647 10.406080 12.284672 11.263577 12.638467 13.954964 13.314218 4.170720 5.147641 2.733065 7.779843 7.031607 8.189145 5.561211 9.132666 10.497851 11.655753 2.188814 3.526030 12.854307 1.102654 3.536797 2.524008 3.107775 3.742197 4.545833 0.000000 4.576694 7.758830 9.230644 7.135969 7.685759 7.741569 9.668604 4.960401 5.645446 8.642503 10.069822 11.353274 10.342260 12.592852 11.333722 12.428145 13.966070 13.322345 5.098980 5.482513 2.802096 8.041381 6.983141 8.625234 5.514415 9.417951 10.655702 11.786485 2.204261 2.947533 12.834776 1.103618 3.119184 3.105016 2.545936 2.646946 4.037706 1.793571 0.000000 4.860992 7.871285 9.377548 7.650223 7.789063 7.245836 9.368895 5.335437 5.310455 8.164690 9.416407 11.131739 10.228565 12.045256 10.748892 12.179805 13.525289 13.131581 4.860050 6.132763 3.435720 8.067733 7.166092 8.323619 5.620034 8.984400 10.352987 11.340527 2.167854 4.195298 12.506019 1.105038 4.635961 2.485378 2.514410 3.961585 5.202726 1.793790 1.785102 0.000000 4.324707 7.369968 8.979284 6.731277 7.971027 8.169334 9.702771 5.328799 6.424018 9.408219 10.719995 11.485626 10.654502 13.154413 12.186982 13.019622 14.607277 13.603139 5.202071 4.490867 2.776057 7.955113 7.004531 8.853906 5.798419 9.928084 11.039808 12.373349 3.418418 2.200452 13.359399 2.962059 1.102546 4.284387 4.016258 2.588561 3.098163 2.825909 2.428603 3.990758 0.000000 3.639077 6.263669 7.937131 5.796998 7.424550 7.577309 8.769902 5.126681 6.238410 9.036413 10.182324 10.592268 9.969812 12.506313 11.799306 12.505497 14.040109 12.818081 4.682570 3.211580 2.779882 7.041303 6.280373 8.091428 5.350347 9.331291 10.342006 11.784891 4.019653 2.182411 12.742071 4.134847 1.102674 4.681934 4.686601 3.114012 2.495532 3.870684 3.916795 5.237815 1.788768 0.000000 4.672729 7.308398 8.632023 6.169720 7.685573 8.568708 9.831147 5.189243 6.784723 9.572308 11.029626 11.341831 10.386389 13.228242 12.287456 12.747424 14.482409 13.284762 5.940511 4.349132 3.455136 7.835643 6.778976 8.986835 5.852942 10.054472 10.959752 12.351560 4.451210 2.176223 13.169603 4.422111 1.105920 5.387079 4.773732 2.528060 2.500282 4.498884 3.782837 5.449585 1.792154 1.792059 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2997915 0.0575243 0.0573979</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= 327 328 328 328 328 MxSgAt= 43 MxSgA2= 43.</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 24753 NPrTT= 130008 LenC2= 17742 LenP2D= 52500.</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= 358 RedAO= T EigKep= 2.02D-03 NBF= 358</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358</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= 319 319 320 321 321 MxSgAt= 43 MxSgA2= 43.</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">-2760.10773576941</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2758.45725812948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.650477639927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2760.42748799064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.970229861157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2760.59478163366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.167293643018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2761.02345500453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.428673370874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2761.04185770735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018402702814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2761.05126237852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009404671177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2761.05201185911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000749480582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2761.05205033832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038479213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2761.05205374871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003410394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2761.05211502094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061272231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2761.05211658566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001564717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2761.05211277246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003813198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2761.05211916459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006392125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2761.05211935248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000187890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2761.05211936202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2761.05211936313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2761.05211936315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2761.05211936300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000145</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">-2761.05211936</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.755187103163e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.653028618928e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.018885997269e+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">IVT=      407424 IEndB=      407424 NGot=   402653184 MDV=   402390923</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402390923 LenY=   402262318</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">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.01107951e+00 9.31729694e-01 1.33005615e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="43">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="43">16 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.058716658 0.055763242 0.077516880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028574650 -0.009795948 -0.032004407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018196828 -0.036424183 -0.005846072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014542155 -0.041371361 0.006274284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020587619 -0.005623521 0.041115557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024871625 0.028319371 -0.007376595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017035986 -0.014022342 -0.040830379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014231714 -0.011379004 0.039123522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004613164 0.044505197 0.000010313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005625966 0.030473344 0.032848126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012175172 0.035561150 -0.027044839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020131437 -0.007544878 -0.045310554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002481060 -0.027648285 0.034467696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019347444 0.038148656 -0.024585497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016141579 0.005628551 0.045658153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012676692 -0.038183206 0.023415955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024455063 0.027293952 0.025358500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019662088 -0.010012646 -0.042695875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031533291 0.091507149 -0.135530389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032031978 -0.167469406 -0.002821110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022398282 0.023584213 0.035046507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011618415 0.010966448 0.002564819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007293319 -0.003758668 0.005245159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013520929 -0.005521331 0.002230441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.054690625 -0.001395374 0.011839611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003085340 -0.004536312 0.004764914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006384321 0.003859221 0.002529960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012283751 0.002522480 -0.002492487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008023374 0.009144083 -0.018664794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004400880 -0.019869306 -0.008773015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002458995 -0.004168367 -0.001310937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007739000 0.004439197 -0.001156228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008882678 -0.006230071 -0.000975787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006902625 0.002178431 -0.003054228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000466288 -0.003479027 0.007175360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003015231 0.009726294 0.000151750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003781571 -0.006261011 0.003984015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001292478 -0.001426474 -0.004397952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006387959 -0.001549644 0.001890591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000235936 0.007729106 0.001858658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003627247 0.004316585 -0.002247917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003101837 -0.003561367 -0.003211671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004662284 -0.004434940 0.005259960</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.167469406</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.029544278</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">-2761.21709998756</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2761.21775969955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000659711992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2761.21743201085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000327688698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2761.21776744072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000335429864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2761.21779211352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024672805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2761.21797097403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000178860510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2761.21796910463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001869404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2761.21796975326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000648625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2761.21797390546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004152203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2761.21797458926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000683806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2761.21797463930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2761.21797463990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2761.21797464022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2761.21797464047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2761.21797464033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000139</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">-2761.21797464</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.750481727964e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.588156953344e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.698865372324e+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">IVT=      407424 IEndB=      407424 NGot=   402653184 MDV=   402390923</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402390923 LenY=   402262318</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">Fock matrices will be formed incrementally for  20 cycles.</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="358">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358</array>
                     <array dataType="xsd:string" dictRef="x:label" size="358">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="358">-88.328193 -24.359275 -24.358378 -24.357782 -24.357357 -24.356968 -24.356147 -24.355958 -24.355232 -24.354694 -24.353679 -24.351088 -24.350965 -24.350025 -24.349097 -24.349052 -24.344778 -24.344729 -18.805210 -18.805180 -14.078610 -10.213912 -10.171972 -10.170837 -10.169457 -10.166824 -10.164630 -10.159124 -10.137397 -9.967514 -9.965466 -9.917424 -9.907352 -7.919532 -5.939675 -5.937947 -5.936109 -1.252434 -1.236822 -1.226762 -1.219268 -1.213395 -1.213025 -1.203437 -1.192661 -1.176161 -1.170219 -1.168578 -1.163981 -1.161520 -1.161160 -1.159414 -1.156072 -1.149984 -1.012693 -0.922145 -0.881589 -0.820251 -0.804210 -0.779506 -0.744417 -0.728471 -0.712026 -0.703826 -0.671155 -0.648306 -0.640227 -0.619639 -0.602366 -0.600515 -0.598740 -0.590209 -0.582589 -0.579570 -0.574407 -0.569175 -0.567354 -0.564134 -0.559550 -0.552743 -0.547625 -0.540892 -0.533819 -0.531719 -0.528550 -0.524433 -0.510091 -0.492224 -0.462402 -0.455183 -0.452441 -0.449369 -0.447483 -0.445022 -0.440453 -0.439600 -0.437856 -0.436168 -0.430748 -0.427721 -0.426743 -0.423468 -0.419545 -0.418281 -0.416059 -0.415060 -0.411801 -0.410452 -0.409501 -0.407973 -0.407433 -0.405312 -0.404234 -0.403201 -0.400965 -0.399274 -0.397480 -0.396447 -0.396430 -0.391629 -0.391415 -0.388056 -0.387388 -0.385490 -0.376318 -0.369800 -0.368295 -0.360958 -0.348083 -0.347410 -0.340220 -0.328648 -0.293402 -0.278293 -0.273604 -0.272386 -0.242690 -0.158090 -0.108276 -0.104574 -0.088936 -0.082154 -0.076897 -0.061740 -0.059005 -0.039691 -0.030809 -0.017578 -0.006974 -0.000213 0.009296 0.017130 0.024802 0.032281 0.037904 0.057145 0.060151 0.066404 0.069785 0.072512 0.078485 0.089247 0.094337 0.102603 0.106529 0.117433 0.126818 0.128898 0.132273 0.133906 0.135577 0.145114 0.153467 0.159076 0.165100 0.171538 0.175444 0.180500 0.185094 0.198048 0.211113 0.221536 0.226975 0.231086 0.233201 0.244291 0.250374 0.256297 0.262186 0.271579 0.276678 0.277901 0.285692 0.292499 0.297499 0.315878 0.316643 0.320208 0.325511 0.330530 0.348172 0.350848 0.359512 0.374665 0.378136 0.388619 0.390655 0.402329 0.413805 0.429996 0.441061 0.451951 0.455151 0.477006 0.494645 0.514480 0.531602 0.553220 0.571370 0.582866 0.609307 0.615780 0.632167 0.637158 0.653470 0.668046 0.675524 0.686277 0.691550 0.699161 0.706532 0.713188 0.719655 0.730748 0.733152 0.738403 0.746789 0.755741 0.773708 0.775344 0.784867 0.796975 0.798037 0.803917 0.821308 0.832246 0.835186 0.844873 0.857982 0.866761 0.878330 0.881862 0.894384 0.897350 0.904952 0.914025 0.920972 0.934314 0.943420 0.949415 0.954786 0.961453 0.972922 0.977105 0.990861 0.997419 1.006143 1.012453 1.023294 1.025279 1.032473 1.040661 1.044756 1.048500 1.054390 1.060471 1.066275 1.070193 1.076345 1.082721 1.090322 1.095387 1.103809 1.106893 1.114844 1.118910 1.122278 1.139314 1.151065 1.166898 1.190737 1.197381 1.202721 1.221175 1.239964 1.251864 1.262913 1.275598 1.299791 1.312839 1.335131 1.348182 1.422032 1.519416 1.746163 1.772702 1.792601 1.834552 1.862157 1.898101 1.920974 1.961227 1.974304 2.002890 2.025373 2.032250 2.050490 2.069880 2.081312 2.096011 2.149787 5.055400 5.093981 5.096508 7.284600 22.109257 22.209921 22.295887 22.340180 22.379999 22.417175 22.421345 22.443454 22.465722 22.508233 22.599846 22.619156 31.419601 41.397222 41.409985 52.852453 52.862978 52.870602 52.887701 52.897527 52.913558 52.936932 52.945833 52.949708 52.951071 52.961565 52.970072 52.974174 52.982381 52.988395 52.991063 53.023642 191.515711</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="358">121.098108 37.166160 37.166113 37.166107 37.166373 37.166236 37.166266 37.166393 37.166241 37.166258 37.166540 37.166992 37.166277 37.166095 37.166251 37.166217 37.166416 37.166555 29.118344 29.118154 22.047915 15.964640 15.960729 15.960576 15.960549 15.960721 15.960972 15.960778 15.961559 15.958916 15.959090 15.956788 15.956819 18.406676 17.467661 17.474583 17.478185 3.205801 3.212324 3.293985 3.381039 3.454702 3.521767 3.544541 3.627924 3.756310 3.836869 3.861499 3.894017 3.942181 3.850462 3.872349 3.917357 3.908864 2.602900 2.865120 1.955719 2.400910 2.361010 2.313991 2.348815 1.444987 2.247975 2.054078 2.402859 2.569703 2.374399 2.712813 1.454129 2.299083 2.461470 2.520630 2.568035 2.567667 2.544739 2.570346 2.435581 2.483466 2.210835 2.680559 2.679608 2.919887 2.506616 3.002287 2.835944 2.938769 1.946791 2.310779 1.431842 2.960289 2.991269 2.956570 2.476053 2.970206 2.854618 2.256110 3.065949 3.105201 3.169756 2.912191 2.703111 3.122796 3.215753 3.067096 3.019506 3.175286 3.086176 3.112292 2.125919 3.289134 2.941060 3.298682 3.326363 3.329315 3.377402 3.436610 3.417566 3.468294 3.386095 3.315017 3.531290 3.382431 1.669919 3.295352 3.284628 1.315687 1.182426 3.110429 3.130443 1.203927 1.189625 1.166205 2.201695 2.337693 2.386397 2.416223 1.839219 3.149957 3.233344 3.098708 3.284013 3.208509 3.269783 3.143368 3.296428 3.481211 3.200090 3.622318 3.297611 4.287019 3.776583 3.960629 3.739576 3.804003 3.744498 3.400543 1.683752 1.574644 3.338056 3.038896 1.787071 1.414093 3.407006 2.295433 2.235928 3.142746 1.614731 2.386937 2.294295 2.577154 1.679026 2.490895 1.511155 1.433604 1.171607 2.306475 1.482439 1.278741 1.355451 1.737576 1.782811 2.077345 1.874924 1.776370 1.850798 1.594901 1.440620 1.851093 2.044248 1.455041 1.655205 1.950702 1.756128 1.799688 1.675881 2.120163 1.963088 2.038953 2.123173 1.832961 2.242228 2.294334 2.177731 2.128451 2.156951 2.287321 2.317310 2.227997 2.192795 2.114901 2.203476 2.114256 2.030466 2.311974 2.217548 2.302204 2.586729 2.345603 2.428317 2.514171 2.638393 2.688895 2.796574 2.560574 2.945851 2.952804 2.852468 2.947430 2.675647 3.107217 2.990579 2.861446 2.903429 3.010577 3.141789 3.022456 3.052099 3.103326 3.053338 3.194979 3.027990 3.154730 3.076369 2.904484 3.139645 3.221000 3.125868 3.247031 3.228252 3.110086 3.203201 3.283069 3.152936 3.278897 3.291934 3.305992 3.216051 3.296821 3.280195 3.249117 3.418722 3.326466 3.335433 3.315976 3.190369 3.451823 3.360847 3.458231 3.147626 3.210323 3.342134 3.138617 3.123847 3.294278 3.299563 3.471518 2.968678 3.248412 3.482416 3.102664 3.277077 3.144457 3.433871 2.743664 3.311266 3.330577 3.325690 3.506199 3.486900 2.802647 3.676382 3.579832 3.737468 3.587811 3.687044 3.332714 3.711653 3.486381 3.775189 3.596995 3.027597 3.496193 4.717951 4.788244 6.267129 6.272948 6.282534 6.369880 6.412247 6.426808 6.405391 6.497538 6.386518 6.427169 6.537864 6.507955 6.519417 6.582206 6.588710 6.595347 6.562311 13.851170 13.827289 13.878315 29.708531 57.418110 57.411925 57.399782 57.402075 57.390794 57.381001 57.374213 57.382179 57.400398 57.408469 57.381138 57.381918 80.072767 105.855236 105.852940 135.443814 135.440805 135.442170 135.437158 135.433842 135.433331 135.434381 135.432779 135.433097 135.434086 135.430788 135.428145 135.429884 135.428757 135.427488 135.427357 135.428543 495.305198</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.750481727964D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT16290.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  1 20:05:22 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="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">S F F F F F F F F F F F F F F F F F O O N C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">1.144103 -0.091648 -0.091465 -0.093674 -0.107940 -0.084508 -0.099964 -0.081922 -0.091432 -0.106981 -0.096733 -0.098473 -0.113384 -0.104282 -0.109489 -0.105719 -0.101719 -0.106299 -0.488279 -0.506122 -0.373626 0.228978 0.241036 0.198907 -0.067245 0.203731 0.185706 0.191774 -0.309558 -0.330663 0.334345 -0.657044 -0.646277 0.251182 0.238308 0.230008 0.245882 0.246821 0.217969 0.216421 0.220906 0.256601 0.211769</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="132">-24.35697 -24.35615 -24.35596 -24.35523 -24.35469 -24.35368 -24.35109 -24.35097 -24.35002 -24.34910 -24.34905 -24.34478 -24.34473 -18.80521 -18.80518 -14.07861 -10.21391 -10.17197 -10.17084 -10.16946 -10.16682 -10.16463 -10.15912 -10.13740 -9.96751 -9.96547 -9.91742 -9.90735 -7.91953 -5.93968 -5.93795 -5.93611 -1.25243 -1.23682 -1.22676 -1.21927 -1.21339 -1.21302 -1.20344 -1.19266 -1.17616 -1.17022 -1.16858 -1.16398 -1.16152 -1.16116 -1.15941 -1.15607 -1.14998 -1.01269 -0.92214 -0.88159 -0.82025 -0.80421 -0.77951 -0.74442 -0.72847 -0.71203 -0.70383 -0.67115 -0.64831 -0.64023 -0.61964 -0.60237 -0.60052 -0.59874 -0.59021 -0.58259 -0.57957 -0.57441 -0.56917 -0.56735 -0.56413 -0.55955 -0.55274 -0.54763 -0.54089 -0.53382 -0.53172 -0.52855 -0.52443 -0.51009 -0.49222 -0.46240 -0.45518 -0.45244 -0.44937 -0.44748 -0.44502 -0.44045 -0.43960 -0.43786 -0.43617 -0.43075 -0.42772 -0.42674 -0.42347 -0.41955 -0.41828 -0.41606 -0.41506 -0.41180 -0.41045 -0.40950 -0.40797 -0.40743 -0.40531 -0.40423 -0.40320 -0.40096 -0.39927 -0.39748 -0.39645 -0.39643 -0.39163 -0.39141 -0.38806 -0.38739 -0.38549 -0.37632 -0.36980 -0.36829 -0.36096 -0.34808 -0.34741 -0.34022 -0.32865 -0.29340 -0.27829 -0.27360 -0.27239 -0.24269</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="221">-0.15809 -0.10828 -0.10457 -0.08894 -0.08215 -0.07690 -0.06174 -0.05901 -0.03969 -0.03081 -0.01758 -0.00697 -0.00021 0.00930 0.01713 0.02480 0.03228 0.03790 0.05714 0.06015 0.06640 0.06978 0.07251 0.07848 0.08925 0.09434 0.10260 0.10653 0.11743 0.12682 0.12890 0.13227 0.13391 0.13558 0.14511 0.15347 0.15908 0.16510 0.17154 0.17544 0.18050 0.18509 0.19805 0.21111 0.22154 0.22698 0.23109 0.23320 0.24429 0.25037 0.25630 0.26219 0.27158 0.27668 0.27790 0.28569 0.29250 0.29750 0.31588 0.31664 0.32021 0.32551 0.33053 0.34817 0.35085 0.35951 0.37467 0.37814 0.38862 0.39066 0.40233 0.41381 0.43000 0.44106 0.45195 0.45515 0.47701 0.49464 0.51448 0.53160 0.55322 0.57137 0.58287 0.60931 0.61578 0.63217 0.63716 0.65347 0.66805 0.67552 0.68628 0.69155 0.69916 0.70653 0.71319 0.71966 0.73075 0.73315 0.73840 0.74679 0.75574 0.77371 0.77534 0.78487 0.79697 0.79804 0.80392 0.82131 0.83225 0.83519 0.84487 0.85798 0.86676 0.87833 0.88186 0.89438 0.89735 0.90495 0.91403 0.92097 0.93431 0.94342 0.94942 0.95479 0.96145 0.97292 0.97710 0.99086 0.99742 1.00614 1.01245 1.02329 1.02528 1.03247 1.04066 1.04476 1.04850 1.05439 1.06047 1.06627 1.07019 1.07635 1.08272 1.09032 1.09539 1.10381 1.10689 1.11484 1.11891 1.12228 1.13931 1.15106 1.16690 1.19074 1.19738 1.20272 1.22117 1.23996 1.25186 1.26291 1.27560 1.29979 1.31284 1.33513 1.34818 1.42203 1.51942 1.74616 1.77270 1.79260 1.83455 1.86216 1.89810 1.92097 1.96123 1.97430 2.00289 2.02537 2.03225 2.05049 2.06988 2.08131 2.09601 2.14979 5.05540 5.09398 5.09651 7.28460 22.10926 22.20992 22.29589 22.34018 22.38000 22.41717 22.42135 22.44345 22.46572 22.50823 22.59985 22.61916 31.41960 41.39722 41.40998 52.85245 52.86298 52.87060 52.88770 52.89753 52.91356 52.93693 52.94583 52.94971 52.95107 52.96156 52.97007 52.97417 52.98238 52.98839 52.99106 53.02364 191.51571</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="358">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  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">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  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="358">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="358">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   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="358">0.74111 1.22727 0.97886 1.00463 1.15675 0.57407 1.79558 1.79612 1.79766 0.21061 0.20786 0.20950 0.66863 0.70336 0.70204 0.51681 0.24041 0.45525 1.13106 0.86117 1.03442 0.92232 1.26787 1.38730 1.24409 0.40589 0.47562 0.38312 1.13105 0.86119 1.03273 0.92402 1.28505 1.20329 1.41396 0.41697 0.37765 0.47843 1.13105 0.86118 1.03387 0.92114 1.36978 1.13000 1.40019 0.45909 0.33210 0.48001 1.13105 0.86119 1.03226 0.92365 1.27221 1.40251 1.22415 0.41200 0.48664 0.39042 1.13105 0.86117 1.03404 0.92336 1.28236 1.22630 1.39172 0.40890 0.37262 0.48202 1.13105 0.86118 1.03377 0.92135 1.37783 1.38601 1.13728 0.46157 0.46079 0.34359 1.13104 0.86123 1.02982 0.92321 1.34841 1.40589 1.14839 0.45198 0.49484 0.34935 1.13104 0.86120 1.03270 0.91883 1.38075 1.11897 1.40292 0.46577 0.32198 0.48250 1.13104 0.86118 1.03289 0.92211 1.37524 1.33534 1.19262 0.45379 0.44979 0.35993 1.13105 0.86118 1.03322 0.92254 1.37669 1.22580 1.29886 0.45740 0.39240 0.42375 1.13105 0.86117 1.03388 0.91984 1.41281 1.25981 1.22981 0.47024 0.40598 0.39162 1.13105 0.86118 1.03263 0.92287 1.40036 1.30739 1.19500 0.46770 0.43539 0.37592 1.13105 0.86119 1.03387 0.91916 1.34749 1.38489 1.16961 0.43881 0.47718 0.35376 1.13105 0.86119 1.03310 0.92094 1.40686 1.15860 1.33747 0.47333 0.35507 0.45069 1.13105 0.86118 1.03589 0.90922 1.38436 1.41091 1.10875 0.47572 0.48840 0.31651 1.13105 0.86118 1.03624 0.90851 1.14551 1.34322 1.41549 0.34079 0.44738 0.49040 1.13105 0.86118 1.03568 0.90959 1.40649 1.12300 1.37471 0.48702 0.32471 0.47102 1.13290 0.85883 0.98624 1.01822 1.20813 1.01986 1.02137 0.48301 0.38497 0.37366 1.13290 0.85882 0.98634 1.01817 1.21570 0.82968 1.20575 0.48168 0.28821 0.47626 1.15966 0.83064 0.84042 0.84097 0.91515 0.93245 1.08098 0.30639 0.11143 0.31520 1.17471 0.81378 0.78961 0.45313 0.77086 0.78001 0.82393 0.04500 0.06025 0.01719 1.17471 0.81375 0.78731 0.47009 0.81456 0.76341 0.79943 0.02663 0.03966 0.05998 1.17470 0.81373 0.78550 0.47038 0.82336 0.79682 0.75453 0.04840 0.01784 0.06936 1.17488 0.81370 0.78272 0.58748 0.84948 0.71040 0.74331 0.09407 0.03734 0.08637 1.17471 0.81370 0.78548 0.48198 0.87618 0.76978 0.72801 0.03684 0.07089 0.03331 1.17470 0.81374 0.78896 0.46289 0.90995 0.77729 0.69215 0.05139 0.06877 0.04792 1.17470 0.81377 0.79375 0.42625 0.87573 0.76115 0.74397 0.05494 0.06619 0.05262 1.17434 0.81429 0.73654 0.62461 0.92353 0.75155 0.95312 0.11032 0.03891 0.19428 1.17434 0.81429 0.73825 0.62316 0.89209 0.87128 0.86233 0.09746 0.12640 0.12807 1.17482 0.81388 0.81953 0.27165 0.78451 0.75117 0.76506 0.07842 0.07615 0.08472 1.17424 0.81435 0.72605 0.69311 0.85870 0.91318 0.93779 0.12180 0.19620 0.22455 1.17425 0.81436 0.72775 0.68212 0.85623 0.92319 0.92938 0.11499 0.19794 0.21395 0.50891 0.22371 0.51191 0.25699 0.51222 0.25798 0.50819 0.23578 0.50767 0.25031 0.51183 0.26625 0.50695 0.26336 0.51189 0.25971 0.50761 0.24513 0.50752 0.27381</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="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">S F F F F F F F F F F F F F F F F F O O N C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">1.013482 -0.112844 -0.124336 -0.118402 -0.136078 -0.113535 -0.114418 -0.144161 -0.116655 -0.113935 -0.122889 -0.116217 -0.129485 -0.117011 -0.128298 -0.121990 -0.119756 -0.124458 -0.487180 -0.493507 -0.333283 0.271522 0.250466 0.245376 0.120242 0.229120 0.212214 0.236944 -0.321482 -0.327674 0.380088 -0.659971 -0.634147 0.267376 0.231100 0.229799 0.256030 0.242020 0.221921 0.229690 0.228400 0.247255 0.218668</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">-1.68759347e+00 7.63656554e-01 1.57202729e+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">-4.2894 1.9410 3.9957</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.1751</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-165.3244 -199.1269 -203.4634</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.7962 -18.4287 1.4243</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">23.9805 -9.8220 -14.1585 -9.7962 -18.4287 1.4243</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-151.4210 -0.8250 39.3289 14.4116 34.7249 96.8920 39.8166 -8.9448 21.7630 -1.8279</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-16515.2659 -1773.9331 -1761.1347 -133.4310 -489.4043 15.5420 -13.6669 -94.2026 -6.2152 -3186.6528 -3288.3800 -596.2771 -3.2495 -64.9329 45.5612</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">-2761.2179746</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.012E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.042E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">17.8288992,-7.3024106,-10.5264886,-7.2832456,-13.7012676,1.0589325</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H10F17N1O2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.6875935 0.7636566 1.5720273</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="-3.71640624"
                        y3="-0.07943999"
                        z3="-0.77126856">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000106433 -0.000129533 -0.000511672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000065970 0.000011476 -0.000062627</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000013548 0.000023799 -0.000030396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000037401 -0.000097557 0.000016874</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000014065 0.000033238 -0.000023168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000027722 0.000006262 0.000022606</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000021415 0.000005774 0.000021013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000006766 0.000042653 -0.000006123</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000051899 0.000137688 0.000043506</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000028464 -0.000037503 0.000070250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000001891 -0.000092731 0.000065817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000000995 -0.000032563 -0.000075818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000058974 0.000036874 -0.000044758</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000008264 0.000068580 -0.000123493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000024513 0.000091430 0.000001449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000010410 0.000015039 -0.000072274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000153645 0.000026235 0.000017372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001225 0.000021032 0.000006236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000063692 -0.000167154 0.000162847</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000017245 0.000223569 0.000094426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000250578 0.000142624 0.000153778</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000112177 0.000023873 0.000033718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000013320 0.000124592 -0.000066202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000040100 -0.000076012 0.000051080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000126519 -0.000212194 0.000152318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000019603 0.000091721 -0.000194511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000028064 -0.000019527 0.000137341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000021217 -0.000174374 0.000214448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000036085 -0.000089441 0.000024478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000105902 -0.000000313 -0.000044326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000288079 0.000004950 -0.000045253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000008977 0.000041271 -0.000012917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000043669 -0.000025897 -0.000020406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000016802 -0.000042518 0.000017362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000025084 -0.000006987 0.000004973</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000005523 0.000039044 0.000005665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000016290 0.000037661 -0.000008476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000026513 0.000000817 0.000006609</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000012322 -0.000019570 0.000017279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000024599 -0.000007352 0.000002226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000029347 0.000009918 0.000018364</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000000964 -0.000014805 -0.000014194</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000015619 -0.000014090 -0.000005423</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="-0.98690685"
                        y3="-1.37431755"
                        z3="-1.87450517"/>
                  <atom elementType="F"
                        id="a3"
                        x3="0.83290163"
                        y3="-2.1434682"
                        z3="-0.71641365"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-1.42281948"
                        y3="-2.22397322"
                        z3="0.71073883"/>
                  <atom elementType="F"
                        id="a5"
                        x3="0.07246653"
                        y3="-0.71338755"
                        z3="1.54320507"/>
                  <atom elementType="F"
                        id="a6"
                        x3="-0.10026909"
                        y3="1.21789136"
                        z3="-1.71274127"/>
                  <atom elementType="F"
                        id="a7"
                        x3="1.31481502"
                        y3="-0.28390283"
                        z3="-2.67478361"/>
                  <atom elementType="F"
                        id="a8"
                        x3="-2.64435256"
                        y3="-0.10419414"
                        z3="1.85837933"/>
                  <atom elementType="F"
                        id="a9"
                        x3="-1.58209169"
                        y3="1.39776945"
                        z3="0.51628029"/>
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                        id="a10"
                        x3="1.45863566"
                        y3="1.4188119"
                        z3="0.53085297"/>
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                        id="a11"
                        x3="2.52169344"
                        y3="1.80877134"
                        z3="-1.4542058"/>
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                        id="a12"
                        x3="3.48358941"
                        y3="-1.039605"
                        z3="-1.23054919"/>
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                        id="a13"
                        x3="2.80199311"
                        y3="-0.88228781"
                        z3="0.94474763"/>
                  <atom elementType="F"
                        id="a14"
                        x3="5.18613146"
                        y3="0.97720418"
                        z3="-1.0316131"/>
                  <atom elementType="F"
                        id="a15"
                        x3="4.20330433"
                        y3="1.83808749"
                        z3="0.84678491"/>
                  <atom elementType="F"
                        id="a16"
                        x3="5.07438545"
                        y3="-0.24502907"
                        z3="2.38738008"/>
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                        id="a17"
                        x3="6.76537131"
                        y3="0.49328739"
                        z3="1.07749099"/>
                  <atom elementType="F"
                        id="a18"
                        x3="5.7182462"
                        y3="-1.45759861"
                        z3="0.57283021"/>
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                        id="a19"
                        x3="-3.40246904"
                        y3="1.04269405"
                        z3="-1.89001329"/>
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                        id="a20"
                        x3="-3.94806256"
                        y3="-1.64253549"
                        z3="-1.11057366"/>
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                        id="a21"
                        x3="-5.13811937"
                        y3="0.47401592"
                        z3="0.21439582"/>
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                        id="a22"
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                        y3="-1.04833814"
                        z3="-0.86287956"/>
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                        x3="-0.8634139"
                        y3="-0.94262263"
                        z3="0.48747506"/>
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                        x3="0.79300539"
                        y3="0.15783677"
                        z3="-1.43721469"/>
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                        id="a25"
                        x3="-2.02561427"
                        y3="0.07271915"
                        z3="0.59774385"/>
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                        id="a26"
                        x3="1.98994661"
                        y3="0.79411577"
                        z3="-0.61803001"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.19171394"
                        y3="-0.13356538"
                        z3="-0.19055702"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.52119274"
                        y3="0.64265195"
                        z3="0.16395716"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.07200806"
                        y3="1.89805625"
                        z3="0.64342492"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-5.72594423"
                        y3="-0.5606575"
                        z3="1.11474543"/>
                  <atom elementType="C"
                        id="a31"
                        x3="5.53047023"
                        y3="-0.16152462"
                        z3="1.06990336"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-6.48583642"
                        y3="2.50786369"
                        z3="0.70587557"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-7.12670532"
                        y3="-0.98982702"
                        z3="0.63836546"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.47078827"
                        y3="2.44483221"
                        z3="-0.10516042"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.57113125"
                        y3="1.98583524"
                        z3="1.63046623"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.74820251"
                        y3="-0.15031628"
                        z3="2.1430814"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.06692066"
                        y3="-1.44856049"
                        z3="1.12974021"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.98922076"
                        y3="2.42511934"
                        z3="-0.27167437"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.11184563"
                        y3="2.01630849"
                        z3="1.47037394"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.40323234"
                        y3="3.57715299"
                        z3="0.97215776"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.82034101"
                        y3="-0.13407961"
                        z3="0.59175155"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.06549454"
                        y3="-1.44369505"
                        z3="-0.36470282"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-7.54149315"
                        y3="-1.73969876"
                        z3="1.33743815"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a30 a37" order="S"/>
                  <bond atomRefs2="a32 a40" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a32 a38" order="S"/>
                  <bond atomRefs2="a33 a43" order="S"/>
                  <bond atomRefs2="a33 a42" order="S"/>
                  <bond atomRefs2="a33 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">545.1717543999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8F17.C4H10NO2S/c9-1(10)2(11,12)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)25;1-3-5(4-2)8(6)7/h;3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,22,24,26,27,28,31,8,9,4,5,2,3,6,7,10,11,12,13,14,15,16,17,18;32,33,29,30,21,19,20,1/E:(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25);(1,2)(3,4)(6,7)/CRV:1.3;6.1,7.1,8.3/rA:43S3FFFFFFFFFFFFFFFFFO1O1NCCCC3CCCCCCCCHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;s1;s1;s1;s2s3;s4s5s22;s6s7s22;s8s9s23;s10s11s24;s12s13s26;s14s15s27;s21;s21;s16s17s18s28;s29;s30;s29;s29;s30;s30;s32;s32;s32;s33;s33;s33;/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-KIMIK2108</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000159193</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Sep-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">123</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H10F17NO2S)]</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="-3.71641"
                        y3="-0.07944"
                        z3="-0.77127"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-0.98691"
                        y3="-1.37432"
                        z3="-1.87451"/>
                  <atom elementType="F"
                        id="a3"
                        x3="0.8329"
                        y3="-2.14347"
                        z3="-0.71641"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-1.42282"
                        y3="-2.22397"
                        z3="0.71074"/>
                  <atom elementType="F"
                        id="a5"
                        x3="0.07247"
                        y3="-0.71339"
                        z3="1.54321"/>
                  <atom elementType="F"
                        id="a6"
                        x3="-0.10027"
                        y3="1.21789"
                        z3="-1.71274"/>
                  <atom elementType="F"
                        id="a7"
                        x3="1.31482"
                        y3="-0.2839"
                        z3="-2.67478"/>
                  <atom elementType="F"
                        id="a8"
                        x3="-2.64435"
                        y3="-0.10419"
                        z3="1.85838"/>
                  <atom elementType="F"
                        id="a9"
                        x3="-1.58209"
                        y3="1.39777"
                        z3="0.51628"/>
                  <atom elementType="F"
                        id="a10"
                        x3="1.45864"
                        y3="1.41881"
                        z3="0.53085"/>
                  <atom elementType="F"
                        id="a11"
                        x3="2.52169"
                        y3="1.80877"
                        z3="-1.45421"/>
                  <atom elementType="F"
                        id="a12"
                        x3="3.48359"
                        y3="-1.03961"
                        z3="-1.23055"/>
                  <atom elementType="F"
                        id="a13"
                        x3="2.80199"
                        y3="-0.88229"
                        z3="0.94475"/>
                  <atom elementType="F"
                        id="a14"
                        x3="5.18613"
                        y3="0.9772"
                        z3="-1.03161"/>
                  <atom elementType="F"
                        id="a15"
                        x3="4.2033"
                        y3="1.83809"
                        z3="0.84679"/>
                  <atom elementType="F"
                        id="a16"
                        x3="5.07439"
                        y3="-0.24503"
                        z3="2.38738"/>
                  <atom elementType="F"
                        id="a17"
                        x3="6.76537"
                        y3="0.49329"
                        z3="1.07749"/>
                  <atom elementType="F"
                        id="a18"
                        x3="5.71825"
                        y3="-1.4576"
                        z3="0.57283"/>
                  <atom elementType="O"
                        id="a19"
                        x3="-3.40247"
                        y3="1.04269"
                        z3="-1.89001"/>
                  <atom elementType="O"
                        id="a20"
                        x3="-3.94806"
                        y3="-1.64254"
                        z3="-1.11057"/>
                  <atom elementType="N"
                        id="a21"
                        x3="-5.13812"
                        y3="0.47402"
                        z3="0.2144"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.05297"
                        y3="-1.04834"
                        z3="-0.86288"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.86341"
                        y3="-0.94262"
                        z3="0.48748"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.79301"
                        y3="0.15784"
                        z3="-1.43722"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.02561"
                        y3="0.07272"
                        z3="0.59774"/>
                  <atom elementType="C"
                        id="a26"
                        x3="1.98995"
                        y3="0.79412"
                        z3="-0.61803"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.19171"
                        y3="-0.13357"
                        z3="-0.19056"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.52119"
                        y3="0.64265"
                        z3="0.16396"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.07201"
                        y3="1.89806"
                        z3="0.64343"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-5.72594"
                        y3="-0.56066"
                        z3="1.11475"/>
                  <atom elementType="C"
                        id="a31"
                        x3="5.53047"
                        y3="-0.16153"
                        z3="1.0699"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-6.48584"
                        y3="2.50786"
                        z3="0.70588"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-7.12671"
                        y3="-0.98983"
                        z3="0.63837"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.47079"
                        y3="2.44483"
                        z3="-0.10516"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.57113"
                        y3="1.98584"
                        z3="1.63047"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.7482"
                        y3="-0.15032"
                        z3="2.14308"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.06692"
                        y3="-1.44856"
                        z3="1.12974"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.98922"
                        y3="2.42512"
                        z3="-0.27167"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.11185"
                        y3="2.01631"
                        z3="1.47037"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.40323"
                        y3="3.57715"
                        z3="0.97216"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.82034"
                        y3="-0.13408"
                        z3="0.59175"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.0655"
                        y3="-1.4437"
                        z3="-0.3647"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-7.54149"
                        y3="-1.7397"
                        z3="1.33744"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a36" order="S"/>
                  <bond atomRefs2="a30 a37" order="S"/>
                  <bond atomRefs2="a32 a40" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a32 a38" order="S"/>
                  <bond atomRefs2="a33 a43" order="S"/>
                  <bond atomRefs2="a33 a42" order="S"/>
                  <bond atomRefs2="a33 a41" order="S"/>
               </bondArray>
               <formula concise="C 12 H 10 F 17 N 1 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">545.1717543999998</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/C8F17.C4H10NO2S/c9-1(10)2(11,12)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)25;1-3-5(4-2)8(6)7/h;3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,22,24,26,27,28,31,8,9,4,5,2,3,6,7,10,11,12,13,14,15,16,17,18;32,33,29,30,21,19,20,1/E:(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25);(1,2)(3,4)(6,7)/CRV:1.3;6.1,7.1,8.3/rA:43S3FFFFFFFFFFFFFFFFFO1O1NCCCC3CCCCCCCCHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;s1;s1;s1;s2s3;s4s5s22;s6s7s22;s8s9s23;s10s11s24;s12s13s26;s14s15s27;s21;s21;s16s17s18s28;s29;s30;s29;s29;s30;s30;s32;s32;s32;s33;s33;s33;/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-8913.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=000159193-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000159193</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">32 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="43">0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">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 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">0.000467 0.000109 0.083941 0.025592</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.911490e-05</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">4671.0046313943</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">358</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">844</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">358</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">137</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">137</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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="-3.716406"
                                 y3="-0.07944"
                                 z3="-0.771269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-0.986907"
                                 y3="-1.374318"
                                 z3="-1.874505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="0.832902"
                                 y3="-2.143468"
                                 z3="-0.716414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-1.422819"
                                 y3="-2.223973"
                                 z3="0.710739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="0.072467"
                                 y3="-0.713388"
                                 z3="1.543205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-0.100269"
                                 y3="1.217891"
                                 z3="-1.712741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="1.314815"
                                 y3="-0.283903"
                                 z3="-2.674784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a8"
                                 x3="-2.644353"
                                 y3="-0.104194"
                                 z3="1.858379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a9"
                                 x3="-1.582092"
                                 y3="1.397769"
                                 z3="0.51628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a10"
                                 x3="1.458636"
                                 y3="1.418812"
                                 z3="0.530853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a11"
                                 x3="2.521693"
                                 y3="1.808771"
                                 z3="-1.454206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a12"
                                 x3="3.483589"
                                 y3="-1.039605"
                                 z3="-1.230549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a13"
                                 x3="2.801993"
                                 y3="-0.882288"
                                 z3="0.944748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a14"
                                 x3="5.186131"
                                 y3="0.977204"
                                 z3="-1.031613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a15"
                                 x3="4.203304"
                                 y3="1.838087"
                                 z3="0.846785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a16"
                                 x3="5.074385"
                                 y3="-0.245029"
                                 z3="2.38738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a17"
                                 x3="6.765371"
                                 y3="0.493287"
                                 z3="1.077491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a18"
                                 x3="5.718246"
                                 y3="-1.457599"
                                 z3="0.57283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.402469"
                                 y3="1.042694"
                                 z3="-1.890013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a20"
                                 x3="-3.948063"
                                 y3="-1.642535"
                                 z3="-1.110574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a21"
                                 x3="-5.138119"
                                 y3="0.474016"
                                 z3="0.214396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.052973"
                                 y3="-1.048338"
                                 z3="-0.86288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.863414"
                                 y3="-0.942623"
                                 z3="0.487475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.793005"
                                 y3="0.157837"
                                 z3="-1.437215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.025614"
                                 y3="0.072719"
                                 z3="0.597744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.989947"
                                 y3="0.794116"
                                 z3="-0.61803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.191714"
                                 y3="-0.133565"
                                 z3="-0.190557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.521193"
                                 y3="0.642652"
                                 z3="0.163957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.072008"
                                 y3="1.898056"
                                 z3="0.643425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.725944"
                                 y3="-0.560658"
                                 z3="1.114745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.53047"
                                 y3="-0.161525"
                                 z3="1.069903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-6.485836"
                                 y3="2.507864"
                                 z3="0.705876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-7.126705"
                                 y3="-0.989827"
                                 z3="0.638365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.470788"
                                 y3="2.444832"
                                 z3="-0.10516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.571131"
                                 y3="1.985835"
                                 z3="1.630466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.748203"
                                 y3="-0.150316"
                                 z3="2.143081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.066921"
                                 y3="-1.44856"
                                 z3="1.12974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.989221"
                                 y3="2.425119"
                                 z3="-0.271674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.111846"
                                 y3="2.016308"
                                 z3="1.470374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.403232"
                                 y3="3.577153"
                                 z3="0.972158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.820341"
                                 y3="-0.13408"
                                 z3="0.591752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.065495"
                                 y3="-1.443695"
                                 z3="-0.364703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-7.541493"
                                 y3="-1.739699"
                                 z3="1.337438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a21 a30" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a29 a34" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a36" order="S"/>
                           <bond atomRefs2="a30 a37" order="S"/>
                           <bond atomRefs2="a32 a40" order="S"/>
                           <bond atomRefs2="a32 a39" order="S"/>
                           <bond atomRefs2="a32 a38" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a33 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 10 F 17 N 1 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">545.1717543999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8F17.C4H10NO2S/c9-1(10)2(11,12)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)25;1-3-5(4-2)8(6)7/h;3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,22,24,26,27,28,31,8,9,4,5,2,3,6,7,10,11,12,13,14,15,16,17,18;32,33,29,30,21,19,20,1/E:(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25);(1,2)(3,4)(6,7)/CRV:1.3;6.1,7.1,8.3/rA:43S3FFFFFFFFFFFFFFFFFO1O1NCCCC3CCCCCCCCHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;s1;s1;s1;s2s3;s4s5s22;s6s7s22;s8s9s23;s10s11s24;s12s13s26;s14s15s27;s21;s21;s16s17s18s28;s29;s30;s29;s29;s30;s30;s32;s32;s32;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 3.216209 0.000000 4.995941 2.290081 0.000000 3.472162 2.755979 2.670491 0.000000 4.484890 3.638660 2.780156 2.282706 0.000000 3.955488 2.744420 3.627976 4.412349 3.789573 0.000000 5.383155 2.669715 2.743253 4.766579 4.418067 2.276703 0.000000 2.839887 4.277238 4.783252 2.702348 2.802064 4.579647 6.021368 0.000000 2.897451 3.708715 4.460055 3.630454 2.872129 2.682665 4.626336 2.277174 0.000000 5.542684 4.423574 3.825841 4.648121 2.737261 2.739392 3.632634 4.573444 3.040836 0.000000 6.553291 4.755942 4.360796 6.042283 4.620007 2.700123 2.706594 6.428117 4.570863 2.285305 0.000000 7.278240 4.529023 2.917017 5.407788 4.408615 4.262961 2.713021 6.925904 5.886708 3.639613 3.014716 0.000000 6.788137 4.748267 2.868336 4.438909 2.799462 4.460507 3.958633 5.576992 4.960085 2.696475 3.615985 2.285003 0.000000 8.968804 6.659318 5.365496 7.547287 5.969703 5.335531 4.390614 8.416529 6.955695 4.065776 2.822998 2.646836 3.612178 0.000000 8.307636 6.683057 5.445731 6.940612 4.904981 5.045449 5.024705 7.189310 5.811533 2.794424 2.850129 3.621383 3.061651 2.288110 0.000000 9.342510 7.495213 5.588183 6.995785 5.094230 6.762261 6.305663 7.738126 7.106932 4.391890 5.048972 4.031302 2.766053 3.632610 2.733420 0.000000 10.658967 8.502943 6.735337 8.635072 6.816738 7.446305 6.662744 9.460955 8.415057 5.414503 5.113589 4.294985 4.197403 2.678898 2.902740 2.262820 0.000000 9.629049 7.138309 5.098936 7.183395 5.776703 6.799794 5.595960 8.568396 7.839085 5.140017 4.999600 2.901825 2.995636 2.964060 3.637533 2.275406 2.270927 0.000000 1.615342 3.417181 5.428382 4.621043 5.190953 3.311592 4.962710 3.992560 3.038107 5.443565 5.989365 7.224172 7.087791 8.631639 8.122222 9.581825 10.606267 9.772641 0.000000 1.616187 3.069849 4.823269 3.167350 4.906171 4.832200 5.656016 3.588988 4.181856 6.426393 7.340800 7.457035 7.096871 9.502777 9.076936 9.777181 11.141231 9.813541 2.848798 0.000000 1.816347 5.001241 6.585645 4.618328 5.506893 5.444919 7.110707 3.042347 3.686432 6.671579 7.952265 8.872021 8.088161 10.411334 9.461648 10.465855 11.934755 11.032691 2.786470 2.766147 0.000000 3.790501 1.414878 1.416170 2.394759 2.432524 2.420805 2.395454 3.874520 3.197456 3.211586 3.891226 3.555633 3.383182 5.619564 5.419437 6.123667 7.254754 5.961185 4.080017 3.947930 5.416345 0.000000 3.235596 2.404280 2.401846 1.415853 1.429331 3.176659 3.895956 2.398767 2.448420 3.312125 4.774855 4.675195 3.694313 6.526129 5.790776 6.273255 7.785134 6.602328 4.005088 3.543825 4.511601 1.578432 0.000000 4.564490 2.388893 2.411877 3.898282 3.187650 1.413353 1.413859 4.769175 3.315820 2.430312 2.390446 2.952257 3.285063 4.487252 4.435091 5.755002 6.488870 5.559489 4.311612 5.081905 6.164902 1.581265 2.767520 0.000000 2.180855 3.047104 3.848326 2.377167 2.431832 3.218185 4.689892 1.415393 1.399681 3.735832 5.282270 5.910265 4.933380 7.448635 6.479040 7.328966 8.814105 7.893660 3.004250 3.091320 3.161595 2.698426 1.547187 3.477487 0.000000 5.774863 3.891336 3.158771 4.745678 3.258870 2.397286 2.418298 5.330694 3.796119 1.411548 1.418263 2.443088 2.431465 3.228028 2.852106 4.430132 5.076413 4.515372 5.545979 6.437378 7.183643 2.761903 3.518533 1.583851 4.257141 0.000000 6.932696 4.672903 3.143283 5.145489 3.615498 3.870482 3.117168 6.185360 5.062986 2.435953 2.412137 1.409852 1.414704 2.432875 2.446795 3.194156 3.843425 2.952827 6.910498 7.355259 8.361774 3.437560 4.190270 2.718984 5.280576 1.577203 0.000000 8.321905 6.209884 4.705423 6.621766 4.851014 5.021036 4.381531 7.400939 6.159904 3.180612 2.824232 2.418937 2.427082 1.408352 1.412930 2.457155 2.427589 2.451768 8.195319 8.864243 9.660916 4.983657 5.622433 4.086341 6.585869 2.653611 1.579781 0.000000 2.783794 5.808309 7.283615 5.505655 5.839081 5.543675 7.520835 3.373222 3.527884 6.549172 7.878599 9.237958 8.355896 10.434708 9.277735 10.515868 11.928341 11.300221 3.152350 4.107986 1.488733 6.011731 5.079965 6.461873 3.551684 7.258179 8.550562 9.686869 0.000000 2.797653 5.661813 6.991201 4.631061 5.816225 6.542640 8.000588 3.202742 4.622240 7.475120 8.957523 9.515529 8.535693 11.226988 10.218402 10.879629 12.535754 11.492069 4.122844 3.046861 1.492219 6.027556 4.917679 7.037431 3.789578 8.023272 9.022796 10.361263 2.587479 0.000000 9.428752 7.253731 5.402423 7.261606 5.506211 6.430483 5.639983 8.212960 7.302495 4.400894 4.393852 3.202003 2.824845 2.414879 2.410311 1.396686 1.397790 1.400767 9.487289 9.838214 10.721688 5.974690 6.467696 5.369470 7.574445 4.037037 2.656938 1.576730 10.809084 11.263577 0.000000 4.067658 7.208878 8.787589 6.929967 7.354517 6.949043 8.948351 4.786241 5.031398 8.020680 9.289255 10.757496 9.890094 11.899437 10.711030 12.001858 13.408621 12.832857 4.288650 5.192841 2.488861 7.515936 6.600393 7.943362 5.082834 8.748060 10.071530 11.177092 1.540998 3.187544 12.314616 0.000000 3.800791 6.645259 8.156081 5.836323 7.261076 7.731269 9.095853 4.729087 6.038067 8.917465 10.261705 10.773748 9.934006 12.580301 11.679454 12.348294 13.977920 12.853633 4.939005 3.686269 2.505406 7.231517 6.265286 8.267223 5.210737 9.374131 10.387014 11.771303 3.544245 1.540537 12.691587 3.556559 0.000000 2.717488 5.463874 7.039549 5.635029 5.773441 4.815718 6.893632 3.699849 3.134819 6.051058 7.149775 8.756707 8.066311 9.811643 8.747240 10.225382 11.465534 10.931837 2.508585 4.241541 2.105128 5.682734 4.983896 5.891709 3.478487 6.687974 8.085132 9.174748 1.104902 3.478010 10.401876 2.173056 4.404953 0.000000 3.280891 6.035073 7.194620 5.336689 5.371817 5.635191 7.637490 2.851778 3.243699 6.155384 7.736582 9.067371 7.940988 10.164062 8.810601 9.929031 11.447697 10.901702 3.827409 4.589835 2.147633 5.986379 4.861014 6.444082 3.347564 7.037306 8.250439 9.307263 1.110330 2.843271 10.342520 2.189401 4.045959 1.798095 0.000000 3.553401 6.348946 7.447168 5.006057 5.878529 6.974132 8.550783 3.117221 4.732814 7.549832 9.228742 9.869053 8.664735 11.441575 10.230671 10.825759 12.575343 11.647065 4.815765 4.006681 2.117031 6.502145 5.218232 7.463302 4.036766 8.270106 9.239495 10.488385 2.627173 1.107407 11.329621 3.110560 2.206630 3.663491 2.492271 0.000000 2.704111 5.067299 6.220860 3.749174 5.208142 6.313263 7.520464 2.864799 4.541140 7.152858 8.652979 8.879720 7.891432 10.755503 9.839674 10.289618 11.990689 10.799540 4.253899 2.511668 2.130545 5.410211 4.282283 6.596097 3.441926 7.608133 8.466253 9.860925 3.381770 1.105851 10.675427 4.224485 2.166702 4.127815 3.505938 1.782258 0.000000 4.151353 7.282346 9.069476 7.318745 7.937975 7.140850 9.059291 5.460076 5.559979 8.545349 9.603945 11.072647 10.406080 12.284672 11.263577 12.638467 13.954964 13.314218 4.170721 5.147641 2.733065 7.779843 7.031608 8.189145 5.561211 9.132666 10.497851 11.655754 2.188814 3.526030 12.854307 1.102655 3.536796 2.524009 3.107775 3.742196 4.545832 0.000000 4.576695 7.758830 9.230645 7.135969 7.685759 7.741570 9.668605 4.960400 5.645446 8.642503 10.069822 11.353274 10.342260 12.592852 11.333722 12.428144 13.966070 13.322345 5.098981 5.482513 2.802096 8.041382 6.983142 8.625234 5.514415 9.417952 10.655702 11.786486 2.204261 2.947533 12.834776 1.103618 3.119184 3.105017 2.545936 2.646945 4.037705 1.793570 0.000000 4.860992 7.871285 9.377548 7.650223 7.789064 7.245836 9.368895 5.335436 5.310455 8.164689 9.416406 11.131739 10.228565 12.045255 10.748892 12.179804 13.525289 13.131581 4.860050 6.132762 3.435720 8.067733 7.166092 8.323619 5.620034 8.984400 10.352986 11.340527 2.167854 4.195299 12.506019 1.105038 4.635961 2.485378 2.514410 3.961584 5.202725 1.793790 1.785102 0.000000 4.324707 7.369968 8.979285 6.731278 7.971027 8.169334 9.702772 5.328798 6.424018 9.408220 10.719994 11.485625 10.654501 13.154413 12.186982 13.019622 14.607276 13.603139 5.202071 4.490867 2.776057 7.955113 7.004531 8.853906 5.798419 9.928085 11.039808 12.373350 3.418418 2.200452 13.359399 2.962059 1.102546 4.284388 4.016258 2.588560 3.098162 2.825909 2.428603 3.990759 0.000000 3.639077 6.263669 7.937132 5.796999 7.424551 7.577310 8.769902 5.126681 6.238410 9.036414 10.182324 10.592268 9.969812 12.506313 11.799306 12.505497 14.040110 12.818081 4.682570 3.211580 2.779883 7.041303 6.280373 8.091428 5.350347 9.331292 10.342007 11.784891 4.019653 2.182411 12.742072 4.134847 1.102673 4.681934 4.686601 3.114012 2.495532 3.870684 3.916794 5.237815 1.788768 0.000000 4.672729 7.308398 8.632023 6.169720 7.685574 8.568707 9.831147 5.189242 6.784723 9.572309 11.029625 11.341831 10.386388 13.228242 12.287455 12.747423 14.482409 13.284761 5.940511 4.349131 3.455136 7.835644 6.778975 8.986835 5.852942 10.054473 10.959752 12.351561 4.451210 2.176223 13.169602 4.422112 1.105921 5.387079 4.773732 2.528060 2.500281 4.498884 3.782837 5.449586 1.792154 1.792059 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H10F17NO2S</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="3.757301"
                                 y3="-0.48913"
                                 z3="0.50986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="1.028524"
                                 y3="-2.169512"
                                 z3="0.782062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-0.811381"
                                 y3="-2.190872"
                                 z3="-0.581302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="1.427176"
                                 y3="-1.494219"
                                 z3="-1.859997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-0.063298"
                                 y3="0.22955"
                                 z3="-1.726377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="0.164316"
                                 y3="0.103485"
                                 z3="2.054252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="-1.253716"
                                 y3="-1.677538"
                                 z3="2.076942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a8"
                                 x3="2.655337"
                                 y3="0.907827"
                                 z3="-1.703542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a9"
                                 x3="1.6224"
                                 y3="1.452676"
                                 z3="0.251376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a10"
                                 x3="-1.417969"
                                 y3="1.483592"
                                 z3="0.294722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a11"
                                 x3="-2.454784"
                                 y3="0.745204"
                                 z3="2.192725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a12"
                                 x3="-3.445666"
                                 y3="-1.53288"
                                 z3="0.484802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a13"
                                 x3="-2.787324"
                                 y3="-0.230223"
                                 z3="-1.273297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a14"
                                 x3="-5.131476"
                                 y3="0.276701"
                                 z3="1.427778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a15"
                                 x3="-4.162013"
                                 y3="2.011828"
                                 z3="0.294233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a16"
                                 x3="-5.069876"
                                 y3="1.087541"
                                 z3="-2.112645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a17"
                                 x3="-6.738955"
                                 y3="1.007345"
                                 z3="-0.586835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a18"
                                 x3="-5.704413"
                                 y3="-0.910153"
                                 z3="-1.227174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a19"
                                 x3="3.466536"
                                 y3="-0.145394"
                                 z3="2.061192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a20"
                                 x3="3.978205"
                                 y3="-1.989386"
                                 z3="-0.04915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a21"
                                 x3="5.172853"
                                 y3="0.505479"
                                 z3="-0.043389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.086268"
                                 y3="-1.348475"
                                 z3="0.11879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.882307"
                                 y3="-0.533717"
                                 z3="-0.973886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.741867"
                                 y3="-0.63985"
                                 z3="1.264409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.052598"
                                 y3="0.379201"
                                 z3="-0.537096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.94203"
                                 y3="0.339505"
                                 z3="0.93417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.157159"
                                 y3="-0.209928"
                                 z3="0.092059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.483276"
                                 y3="0.637377"
                                 z3="0.230613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.115164"
                                 y3="1.936581"
                                 z3="0.362746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.740767"
                                 y3="0.117366"
                                 z3="-1.367609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.510206"
                                 y3="0.449311"
                                 z3="-0.950963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="6.533817"
                                 y3="2.481584"
                                 z3="0.617834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="7.142774"
                                 y3="-0.503241"
                                 z3="-1.217679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.527588"
                                 y3="1.995304"
                                 z3="1.296617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.603976"
                                 y3="2.5429"
                                 z3="-0.414362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.755197"
                                 y3="1.016812"
                                 z3="-2.013473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.073367"
                                 y3="-0.621598"
                                 z3="-1.848665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.047453"
                                 y3="1.884613"
                                 z3="1.389618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.146515"
                                 y3="2.477917"
                                 z3="-0.300078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.458174"
                                 y3="3.526151"
                                 z3="0.970348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.844841"
                                 y3="0.191543"
                                 z3="-0.727798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.088704"
                                 y3="-1.42569"
                                 z3="-0.615971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.542605"
                                 y3="-0.759437"
                                 z3="-2.216457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a21 a30" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a29 a34" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a36" order="S"/>
                           <bond atomRefs2="a30 a37" order="S"/>
                           <bond atomRefs2="a32 a40" order="S"/>
                           <bond atomRefs2="a32 a39" order="S"/>
                           <bond atomRefs2="a32 a38" order="S"/>
                           <bond atomRefs2="a33 a43" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a33 a41" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 10 F 17 N 1 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">545.1717543999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8F17.C4H10NO2S/c9-1(10)2(11,12)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)25;1-3-5(4-2)8(6)7/h;3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,22,24,26,27,28,31,8,9,4,5,2,3,6,7,10,11,12,13,14,15,16,17,18;32,33,29,30,21,19,20,1/E:(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25);(1,2)(3,4)(6,7)/CRV:1.3;6.1,7.1,8.3/rA:43S3FFFFFFFFFFFFFFFFFO1O1NCCCC3CCCCCCCCHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;s1;s1;s1;s2s3;s4s5s22;s6s7s22;s8s9s23;s10s11s24;s12s13s26;s14s15s27;s21;s21;s16s17s18s28;s29;s30;s29;s29;s30;s30;s32;s32;s32;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2997915 0.0575243 0.0573979</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= 24753 NPrTT= 130008 LenC2= 17742 LenP2D= 52500.</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= 358 RedAO= T EigKep= 2.02D-03 NBF= 358</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358</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= 322 322 323 323 323 MxSgAt= 43 MxSgA2= 43.</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">-2760.14024931225</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2759.85722434911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.283024963137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2757.85197927998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.005245069136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2759.55078277884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.698803498861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2760.69686557672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.146082797885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2760.87471494616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.177849369436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2761.05919382313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.184478876972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2761.18519941506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.126005591926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2761.21125521050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026055795443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2761.21661106021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005355849707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2761.21721700940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000605949194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2761.21749201020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000275000800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2761.21760390820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000111897994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2761.21768684220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082934003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2761.21770098314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014140940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2761.21786603413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000165050991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2761.21786657071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000536585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2761.21786617071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000400003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2761.21786714572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000975009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2761.21786734377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000198044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2761.21786734584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2761.21786734726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2761.21786734742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2761.21786734743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2761.21786734751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</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">-2761.21786735</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.750482076527e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.588156994906e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.698865373792e+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=2088312871.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      408720 IEndB=      408720 NGot=  2818572288 MDV=   753393378</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   753393378 LenY=   753264773</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=  64261 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=    43.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     44 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=1111111111111111111111111111111111111111111</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= 2818571496 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=2087917536.</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= 64261 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 0 Test12= 3.03D-14 1.00D-09 XBig12= 5.51D+02 1.58D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 129 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 1 Test12= 3.03D-14 1.00D-09 XBig12= 3.81D+02 4.34D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 2 Test12= 3.03D-14 1.00D-09 XBig12= 1.37D+00 1.61D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 3 Test12= 3.03D-14 1.00D-09 XBig12= 1.54D-03 3.12D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">113 vectors produced by pass 4 Test12= 3.03D-14 1.00D-09 XBig12= 4.95D-07 5.43D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">25 vectors produced by pass 5 Test12= 3.03D-14 1.00D-09 XBig12= 9.90D-11 1.08D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.03D-14 1.00D-09 XBig12= 5.52D-14 3.88D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 657 with 132 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 192.82 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">246.448 10.688 169.337 -5.040 3.131 162.684</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">414.885 5.609 366.497 -8.934 5.804 361.537</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">PT5826.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  1 20:17:38 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="137">-88.32818 -24.35928 -24.35839 -24.35781 -24.35735 -24.35697 -24.35616 -24.35597 -24.35524 -24.35470 -24.35368 -24.35109 -24.35095 -24.35005 -24.34912 -24.34906 -24.34476 -24.34472 -18.80519 -18.80517 -14.07859 -10.21392 -10.17198 -10.17085 -10.16946 -10.16682 -10.16462 -10.15912 -10.13739 -9.96750 -9.96546 -9.91742 -9.90735 -7.91952 -5.93966 -5.93793 -5.93610 -1.25244 -1.23683 -1.22676 -1.21927 -1.21340 -1.21303 -1.20344 -1.19266 -1.17617 -1.17023 -1.16858 -1.16399 -1.16152 -1.16116 -1.15942 -1.15608 -1.14998 -1.01268 -0.92213 -0.88158 -0.82025 -0.80421 -0.77951 -0.74442 -0.72847 -0.71202 -0.70382 -0.67116 -0.64831 -0.64022 -0.61964 -0.60237 -0.60052 -0.59874 -0.59021 -0.58259 -0.57957 -0.57441 -0.56918 -0.56736 -0.56413 -0.55955 -0.55275 -0.54763 -0.54090 -0.53382 -0.53172 -0.52855 -0.52444 -0.51009 -0.49221 -0.46240 -0.45519 -0.45245 -0.44937 -0.44748 -0.44503 -0.44046 -0.43960 -0.43786 -0.43618 -0.43076 -0.42772 -0.42674 -0.42347 -0.41955 -0.41829 -0.41606 -0.41507 -0.41180 -0.41046 -0.40950 -0.40798 -0.40744 -0.40532 -0.40424 -0.40321 -0.40097 -0.39928 -0.39748 -0.39645 -0.39643 -0.39163 -0.39142 -0.38806 -0.38738 -0.38549 -0.37632 -0.36980 -0.36829 -0.36096 -0.34809 -0.34741 -0.34022 -0.32865 -0.29340 -0.27828 -0.27360 -0.27238 -0.24268</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="221">-0.15808 -0.10829 -0.10457 -0.08893 -0.08215 -0.07689 -0.06174 -0.05900 -0.03969 -0.03080 -0.01759 -0.00697 -0.00022 0.00930 0.01712 0.02480 0.03228 0.03790 0.05714 0.06015 0.06640 0.06978 0.07251 0.07848 0.08924 0.09433 0.10260 0.10653 0.11743 0.12682 0.12890 0.13227 0.13390 0.13558 0.14511 0.15348 0.15908 0.16510 0.17153 0.17545 0.18051 0.18510 0.19801 0.21111 0.22153 0.22695 0.23104 0.23316 0.24427 0.25038 0.25629 0.26217 0.27159 0.27664 0.27790 0.28565 0.29247 0.29750 0.31588 0.31665 0.32018 0.32552 0.33050 0.34815 0.35085 0.35957 0.37468 0.37812 0.38863 0.39059 0.40232 0.41378 0.42999 0.44106 0.45197 0.45516 0.47701 0.49465 0.51449 0.53162 0.55322 0.57134 0.58286 0.60933 0.61577 0.63217 0.63715 0.65347 0.66804 0.67553 0.68628 0.69155 0.69916 0.70654 0.71319 0.71967 0.73075 0.73315 0.73841 0.74679 0.75573 0.77371 0.77534 0.78488 0.79698 0.79804 0.80393 0.82130 0.83226 0.83521 0.84486 0.85798 0.86675 0.87835 0.88187 0.89438 0.89739 0.90495 0.91402 0.92099 0.93433 0.94343 0.94942 0.95479 0.96147 0.97293 0.97707 0.99083 0.99743 1.00614 1.01242 1.02328 1.02530 1.03246 1.04065 1.04475 1.04848 1.05440 1.06047 1.06627 1.07020 1.07636 1.08270 1.09031 1.09539 1.10380 1.10690 1.11487 1.11890 1.12230 1.13932 1.15107 1.16691 1.19075 1.19738 1.20271 1.22117 1.23995 1.25187 1.26292 1.27557 1.29983 1.31285 1.33512 1.34817 1.42206 1.51941 1.74615 1.77271 1.79262 1.83457 1.86217 1.89807 1.92095 1.96122 1.97431 2.00289 2.02537 2.03226 2.05047 2.06986 2.08129 2.09600 2.14976 5.05540 5.09400 5.09651 7.28462 22.10925 22.20992 22.29588 22.34018 22.37999 22.41718 22.42135 22.44345 22.46573 22.50824 22.59985 22.61916 31.41962 41.39725 41.40999 52.85245 52.86297 52.87060 52.88770 52.89752 52.91355 52.93693 52.94583 52.94970 52.95106 52.96156 52.97007 52.97418 52.98237 52.98839 52.99105 53.02364 191.51573</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="43">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="43">S F F F F F F F F F F F F F F F F F O O N C C C C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="43">1.013631 -0.112835 -0.124369 -0.118464 -0.136058 -0.113527 -0.114361 -0.144184 -0.116630 -0.113833 -0.122835 -0.116268 -0.129475 -0.117010 -0.128328 -0.121941 -0.119741 -0.124435 -0.487180 -0.493545 -0.333246 0.271255 0.250796 0.245403 0.120137 0.228660 0.212376 0.237270 -0.321430 -0.327681 0.379882 -0.659964 -0.634214 0.267346 0.231077 0.229790 0.256007 0.242012 0.221892 0.229681 0.228404 0.247269 0.218665</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">S F F F F F F F F F F F F F F F F F O O N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">1.013631 -0.112835 -0.124369 -0.118464 -0.136058 -0.113527 -0.114361 -0.144184 -0.116630 -0.113833 -0.122835 -0.116268 -0.129475 -0.117010 -0.128328 -0.121941 -0.119741 -0.124435 -0.487180 -0.493545 -0.333246 0.271255 0.250796 0.245403 0.120137 0.228660 0.212376 0.237270 0.176993 0.158116 0.379882 0.033622 0.060125</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">1.67632899e+00 1.48706061e+00 -9.38089992e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.46448006e+02 1.06880332e+01 1.69337184e+02 -5.03963045e+00 3.13084069e+00 1.62684450e+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">-9.7238 -5.0957 -2.5151 -0.0014 -0.0009 -0.0003 8.9024 15.8944 18.9799</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="123">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="123">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="123">6.7571 15.8439 18.8861 31.4097 32.0674 41.2313 48.8588 53.1163 62.8360 67.8020 79.1535 79.7696 83.7793 107.6566 110.5537 131.4465 135.8664 148.0440 152.4451 158.8461 171.4785 180.5743 188.3125 195.7764 203.9909 207.0510 220.6226 227.5157 228.4095 242.9400 248.5696 255.6628 262.3232 265.8814 272.1051 279.4029 284.8158 291.9515 297.9338 299.4222 311.2141 315.2380 328.2001 338.0244 340.8083 351.7379 370.8483 390.2880 404.3705 409.6227 417.9935 436.1302 440.5571 457.7858 481.3789 513.7034 524.2886 533.2062 539.1292 553.3555 561.0619 572.2293 584.9773 625.2311 649.6036 730.4683 743.4147 772.6257 787.2378 828.8308 844.4787 850.3668 913.0851 931.1011 960.7301 972.4805 979.8390 985.3110 1006.8089 1012.5017 1019.5445 1024.5262 1033.5792 1040.1703 1041.2865 1054.5689 1060.8433 1060.8904 1065.7970 1081.7864 1086.4877 1102.0077 1104.0281 1111.2946 1137.0278 1144.2757 1158.6379 1162.5678 1181.8011 1184.2282 1209.1466 1283.0646 1321.0147 1351.7589 1363.4646 1384.3501 1390.6562 1450.6271 1461.8813 1465.0461 1470.5491 1482.8800 1484.4212 2959.2862 2987.5381 2994.6834 2995.3623 3049.9329 3055.2558 3091.2059 3094.1011 3109.7141 3113.9692</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="123">6.0137 7.3474 7.7043 10.8866 4.9436 7.6188 5.3691 13.3889 15.9017 4.0865 6.5050 5.0265 4.6541 16.7734 15.5773 15.1529 14.3755 3.6335 14.9483 17.9829 16.8809 6.7606 3.3283 17.5610 1.3730 13.4221 12.2687 18.3352 7.7683 14.9733 8.3199 1.8654 5.6360 11.9927 13.8452 3.6833 18.0535 16.4712 18.4414 18.4151 16.9748 2.8914 18.5808 18.7239 17.1221 4.4531 14.7060 8.1162 5.6721 10.0695 17.2261 8.0300 12.7554 17.7581 17.4977 16.9213 8.6763 7.7311 5.7646 14.2235 15.4293 17.2999 17.5620 17.4400 17.0401 13.4183 1.8919 7.6163 1.2111 7.4815 1.9035 9.9626 13.2256 1.9562 13.2350 11.9250 12.5907 12.5387 2.4275 11.2146 13.2348 13.0988 13.2384 12.6887 12.3665 12.2728 3.0492 11.8494 12.8800 2.2103 11.5592 11.9488 1.5776 11.3308 11.9349 12.3883 4.0576 7.3874 1.8264 12.1777 12.2625 1.1452 1.1543 1.2124 1.2483 1.2044 1.1983 1.0645 1.0410 1.0486 1.0610 1.0551 1.0598 1.0647 1.0589 1.0354 1.0373 1.1019 1.0973 1.0992 1.0981 1.1018 1.1018</array>
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                  <bond atomRefs2="a33 a42" order="S"/>
                  <bond atomRefs2="a33 a41" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">545.1717543999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8F17.C4H10NO2S/c9-1(10)2(11,12)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)25;1-3-5(4-2)8(6)7/h;3-4H2,1-2H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
