<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000248734</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.21956"
                        y3="-0.27613"
                        z3="-0.7355"/>
                  <atom elementType="S"
                        id="a2"
                        x3="2.75329"
                        y3="1.04245"
                        z3="0.01295"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-2.67169"
                        y3="1.21211"
                        z3="0.12051"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-1.68098"
                        y3="-5.35484"
                        z3="-2.08477"/>
                  <atom elementType="F"
                        id="a5"
                        x3="7.57132"
                        y3="-1.06171"
                        z3="1.87574"/>
                  <atom elementType="F"
                        id="a6"
                        x3="-7.65138"
                        y3="-0.25154"
                        z3="2.19823"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.08844"
                        y3="3.13642"
                        z3="1.06221"/>
                  <atom elementType="N"
                        id="a8"
                        x3="0.02137"
                        y3="3.7343"
                        z3="1.33782"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.09113"
                        y3="1.24813"
                        z3="0.12282"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.32265"
                        y3="-1.49153"
                        z3="0.51638"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.29433"
                        y3="1.9015"
                        z3="0.43192"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.03497"
                        y3="-2.8129"
                        z3="-0.11634"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.10544"
                        y3="2.09863"
                        z3="0.63308"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.10426"
                        y3="1.89805"
                        z3="0.45117"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.33491"
                        y3="1.30894"
                        z3="0.31979"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.84825"
                        y3="2.4211"
                        z3="0.81256"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.18468"
                        y3="1.81108"
                        z3="0.55293"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.04122"
                        y3="-3.47872"
                        z3="-0.83377"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.23999"
                        y3="-3.39163"
                        z3="0.00643"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.23113"
                        y3="3.16475"
                        z3="1.04303"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.88844"
                        y3="0.46108"
                        z3="1.29217"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.93701"
                        y3="1.41392"
                        z3="-0.94546"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.80388"
                        y3="1.03404"
                        z3="1.5448"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.82541"
                        y3="2.01418"
                        z3="-0.68122"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.72859"
                        y3="-4.71479"
                        z3="-1.4032"/>
                  <atom elementType="C"
                        id="a26"
                        x3="1.51442"
                        y3="-4.63092"
                        z3="-0.57911"/>
                  <atom elementType="C"
                        id="a27"
                        x3="7.03917"
                        y3="-0.25486"
                        z3="0.95578"/>
                  <atom elementType="C"
                        id="a28"
                        x3="7.08867"
                        y3="0.67948"
                        z3="-1.2446"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-7.05635"
                        y3="0.48676"
                        z3="1.25918"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-7.07942"
                        y3="1.44819"
                        z3="-0.93006"/>
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                        id="a31"
                        x3="0.52843"
                        y3="-5.31628"
                        z3="-1.2951"/>
                  <atom elementType="C"
                        id="a32"
                        x3="7.66127"
                        y3="-0.16929"
                        z3="-0.29307"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-7.71783"
                        y3="0.67244"
                        z3="0.04185"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.23013"
                        y3="-1.3481"
                        z3="1.46515"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.39748"
                        y3="-1.35654"
                        z3="0.75315"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.99702"
                        y3="2.29378"
                        z3="1.71767"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.10442"
                        y3="3.08408"
                        z3="0.12729"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.64679"
                        y3="2.59588"
                        z3="1.89005"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.72058"
                        y3="3.41223"
                        z3="0.32767"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.03216"
                        y3="-3.04052"
                        z3="-0.9479"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.02371"
                        y3="-2.86827"
                        z3="0.55363"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.11251"
                        y3="3.75103"
                        z3="1.31247"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.43174"
                        y3="0.36062"
                        z3="2.27558"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.50278"
                        y3="2.06548"
                        z3="-1.7031"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.32076"
                        y3="0.86265"
                        z3="2.50571"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.34205"
                        y3="2.61343"
                        z3="-1.45244"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.50829"
                        y3="-5.06858"
                        z3="-0.47782"/>
                  <atom elementType="H"
                        id="a48"
                        x3="7.5456"
                        y3="0.76855"
                        z3="-2.23126"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.56562"
                        y3="1.61268"
                        z3="-1.89258"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.73621"
                        y3="-6.28169"
                        z3="-1.75199"/>
                  <atom elementType="H"
                        id="a51"
                        x3="8.55833"
                        y3="-0.74242"
                        z3="-0.52018"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-8.69429"
                        y3="0.23001"
                        z3="-0.14605"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a49" order="S"/>
                  <bond atomRefs2="a31 a50" order="S"/>
                  <bond atomRefs2="a32 a51" order="S"/>
                  <bond atomRefs2="a33 a52" order="S"/>
               </bondArray>
               <formula concise="C25H19F3N2S3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">481.47110959999964</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/C25H19F3N2S3/c26-20-7-1-4-17(10-20)14-31-23-13-29-30-25(33-16-19-6-3-9-22(28)12-19)24(23)32-15-18-5-2-8-21(27)11-18/h1-13H,14-16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,26,30,22,19,24,32,31,33,21,18,23,20,13,10,16,15,12,17,27,25,29,11,9,14,5,4,6,8,7,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,29.2,30.2/rA:52SSSFFFN2N2C3CC3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1;s1;s2s9;s10;s2;s3s7s9;s13;s3;s16;s12;s12;s8s11;s15;s15;s17;s17;s4s18;s19;s5s21;s22;s6s23;s24;s25s26;s27s28;s29s30;s10;s10;s13;s13;s16;s16;s18;s19;s20;s21;s22;s23;s24;s26;s28;s30;s31;s32;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-892.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=000248734.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000248734</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">32 32 32 19 19 19 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">31.9720718 31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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="52">0 0 0 1 1 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">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 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="55">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 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 1 2 2 3 3 4 5 6 7 7 8 9 9 10 10 10 11 12 12 13 13 13 15 15 16 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 26 26 27 28 28 29 30 30 31 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">9 10 11 13 14 16 25 27 29 8 14 20 11 14 12 34 35 20 18 19 15 36 37 21 22 17 38 39 23 24 25 40 26 41 42 27 43 28 44 29 45 30 46 31 31 47 32 32 48 33 33 49 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.754 1.8271 1.7441 1.8244 1.7426 1.8234 1.3346 1.3344 1.3345 1.2904 1.381 1.3692 1.4036 1.3997 1.493 1.1074 1.1088 1.4047 1.4038 1.4055 1.4944 1.1073 1.1077 1.4039 1.4051 1.4918 1.11 1.1107 1.4039 1.4053 1.3964 1.0895 1.3979 1.0897 1.0923 1.3964 1.0889 1.3983 1.0895 1.3963 1.0891 1.3982 1.0897 1.3977 1.398 1.0907 1.3978 1.3977 1.091 1.3978 1.3978 1.0908 1.0881 1.0885 1.0884</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="89">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 A82 A83 A84 A85 A86 A87 A88 A89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">9 11 14 8 7 1 1 11 1 1 1 12 12 34 2 2 9 10 10 18 2 2 2 15 15 36 3 3 7 13 13 21 3 3 3 17 17 38 16 16 23 12 12 25 12 12 26 8 8 11 15 15 27 15 15 28 17 17 29 17 17 30 4 4 18 19 19 31 5 5 21 22 22 32 6 6 23 24 24 33 25 25 26 27 27 28 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 2 3 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">10 13 16 14 20 11 14 14 12 34 35 34 35 35 9 20 20 18 19 19 15 36 37 36 37 37 7 9 9 21 22 22 17 38 39 38 39 39 23 24 24 25 40 40 26 41 41 11 42 42 27 43 43 28 44 44 29 45 45 30 46 46 18 31 31 31 47 47 21 32 32 32 48 48 23 33 33 33 49 49 26 50 50 28 51 51 30 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">102.7707 104.6659 104.3225 121.3212 121.411 116.7123 125.509 117.6645 103.9558 110.655 110.6696 112.4285 112.6438 106.5678 115.7784 125.8071 118.4143 119.8838 120.1446 119.9715 103.4485 111.2474 111.048 112.2726 112.0328 106.88 116.5662 122.7446 120.6891 119.8888 120.1206 119.9907 103.9376 110.8372 110.5962 113.3225 113.0702 105.212 119.8985 120.1442 119.9572 117.8902 120.9806 121.1278 120.4336 119.8989 119.6652 120.4961 115.8833 123.6205 117.8865 121.0562 121.0564 120.4191 120.0031 119.5764 117.9056 120.9844 121.1099 120.446 119.918 119.6357 118.2291 118.3521 123.4188 120.7094 119.7186 119.572 118.2016 118.3911 123.4073 120.7115 119.7066 119.5818 118.2179 118.3783 123.4038 120.6997 119.7204 119.5799 117.576 121.4049 121.019 117.5847 121.3967 121.0186 117.5876 121.3936 121.0188</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="122">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 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="122">10 10 9 9 9 13 13 11 11 11 16 16 14 14 14 14 8 8 7 7 1 1 14 14 1 1 11 11 1 1 34 34 35 35 2 2 9 9 10 10 19 19 10 10 18 18 2 2 36 36 37 37 13 13 22 22 13 13 21 21 3 3 38 38 39 39 16 16 24 24 16 16 23 23 12 12 40 40 12 12 41 41 15 15 43 43 15 15 44 44 17 17 45 45 17 17 46 46 4 4 18 18 19 19 47 47 5 5 21 21 22 22 48 48 6 6 23 23 24 24 49 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="122">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="122">9 9 10 10 10 11 11 13 13 13 14 14 16 16 16 8 14 14 20 20 11 11 11 11 14 14 14 14 12 12 12 12 12 12 20 20 20 20 18 18 18 18 19 19 19 19 15 15 15 15 15 15 21 21 21 21 22 22 22 22 17 17 17 17 17 17 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 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="122">11 14 12 34 35 9 20 15 36 37 7 9 17 38 39 20 3 9 11 42 2 20 2 20 3 7 3 7 18 19 18 19 18 19 8 42 8 42 25 40 25 40 26 41 26 41 21 22 21 22 21 22 27 43 27 43 28 44 28 44 23 24 23 24 23 24 29 45 29 45 30 46 30 46 4 31 4 31 31 47 31 47 5 32 5 32 32 48 32 48 6 33 6 33 33 49 33 49 26 50 26 50 25 50 25 50 28 51 28 51 27 51 27 51 30 52 30 52 29 52 29 52</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="122">111.1109 -72.8802 -172.0051 -51.0863 66.813 -176.5448 3.2909 177.3838 56.6467 -62.2641 -2.6056 177.4669 -178.7486 -56.681 59.6117 -0.3365 -179.3528 0.5763 -0.2321 179.8024 -4.1262 176.0252 179.5415 -0.3071 3.7158 -176.2088 179.6904 -0.2342 -93.9452 86.1359 146.3332 -33.5857 25.9067 -154.0122 -179.2816 0.681 0.5502 -179.4871 -179.7134 0.7117 0.2057 -179.3692 179.7506 -0.8032 -0.1683 179.2779 -94.2262 85.7776 25.8131 -154.1831 146.0947 -33.9015 -179.8572 0.4823 0.139 -179.5216 179.9012 -0.5192 -0.095 179.4846 94.4779 -85.6092 -25.9274 153.9855 -145.5448 34.3681 179.7868 -0.3246 -0.1262 179.7623 -179.8417 0.3838 0.0711 -179.7034 179.8822 -0.0456 -0.5436 179.5286 -0.0366 179.9077 -179.484 0.4602 179.9389 -0.0374 -0.4006 179.6231 -0.0561 179.8959 -179.6375 0.3145 -179.9161 0.0806 0.1955 -179.8079 0.0364 -179.9404 179.8115 -0.1652 179.9201 0.044 -0.1522 179.9716 0.1915 -179.9319 -179.7529 0.1237 179.9155 -0.0015 -0.1083 179.9747 0.1537 -179.9289 -179.7983 0.119 -179.98 -0.017 0.0234 179.9863 -0.0822 179.9546 179.8946 -0.0685</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="122">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">276</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">312</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">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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= 30876 NPrTT= 155593 LenC2= 21699 LenP2D= 61881.</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= 392 RedAO= T EigKep= 8.05D-04 NBF= 392</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 392 1.00D-06 EigRej= -1.00D+00 NBFU= 392</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 15 out of a maximum of 276</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="150">0.00072 0.00316 0.00318 0.00505 0.00630 0.00872 0.01138 0.01200 0.01554 0.01570 0.01579 0.01769 0.01884 0.01967 0.02021 0.02037 0.02042 0.02051 0.02063 0.02064 0.02066 0.02083 0.02086 0.02088 0.02091 0.02104 0.02105 0.02110 0.02115 0.02116 0.02116 0.02118 0.02118 0.02118 0.02121 0.02122 0.02123 0.02128 0.02129 0.02159 0.02323 0.02483 0.03602 0.05966 0.06450 0.06524 0.06584 0.06768 0.07023 0.10550 0.11073 0.11330 0.13731 0.13807 0.14315 0.15716 0.15947 0.15978 0.15992 0.15999 0.16000 0.16000 0.16001 0.16002 0.16002 0.16004 0.16013 0.16059 0.16360 0.19018 0.20673 0.22001 0.22006 0.22020 0.22091 0.22913 0.23376 0.23457 0.23483 0.23498 0.23517 0.23526 0.23555 0.24326 0.24784 0.24908 0.24983 0.24995 0.25000 0.25001 0.25068 0.25095 0.25234 0.25475 0.25620 0.27549 0.29367 0.30118 0.30963 0.32178 0.32528 0.32590 0.32740 0.32815 0.32867 0.32897 0.32948 0.33366 0.33524 0.34303 0.34704 0.34727 0.34748 0.34843 0.34856 0.34863 0.34890 0.34919 0.34949 0.34989 0.35003 0.35034 0.35282 0.41479 0.41573 0.41614 0.41718 0.41738 0.41772 0.42568 0.43929 0.44970 0.45079 0.45119 0.45503 0.45515 0.45772 0.45817 0.45968 0.46000 0.46114 0.46123 0.46641 0.47937 0.48248 0.50584 0.52250 0.58432 0.58472 0.64747</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.51721784D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00098285 0.00000054</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000030 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="266">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 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 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 A82 A83 A84 A85 A86 A87 A88 A89 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 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122</array>
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                     </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">0.000026 0.000005 0.004563 0.000983</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.799564e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">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 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 1 2 2 3 3 4 5 6 7 7 8 9 9 10 10 10 11 12 12 13 13 13 15 15 16 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 26 26 27 28 28 29 30 30 31 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">9 10 11 13 14 16 25 27 29 8 14 20 11 14 12 34 35 20 18 19 15 36 37 21 22 17 38 39 23 24 25 40 26 41 42 27 43 28 44 29 45 30 46 31 31 47 32 32 48 33 33 49 50 51 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.8357 1.9462 1.8219 1.9282 1.8229 1.929 1.4096 1.4092 1.4103 1.3732 1.3743 1.3644 1.4143 1.4245 1.5054 1.1001 1.1012 1.4272 1.4195 1.4193 1.5091 1.102 1.1016 1.4184 1.4192 1.5079 1.0997 1.0995 1.4188 1.4198 1.4022 1.0948 1.4134 1.0957 1.092 1.4033 1.0946 1.413 1.0956 1.4033 1.0946 1.4128 1.0955 1.4064 1.4129 1.0948 1.4053 1.4133 1.0947 1.4052 1.4136 1.0948 1.0937 1.0936 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="89">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 A82 A83 A84 A85 A86 A87 A88 A89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">9 11 14 8 7 1 1 11 1 1 1 12 12 34 2 2 9 10 10 18 2 2 2 15 15 36 3 3 7 13 13 21 3 3 3 17 17 38 16 16 23 12 12 25 12 12 26 8 8 11 15 15 27 15 15 28 17 17 29 17 17 30 4 4 18 19 19 31 5 5 21 22 22 32 6 6 23 24 24 33 25 25 26 27 27 28 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 2 3 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">10 13 16 14 20 11 14 14 12 34 35 34 35 35 9 20 20 18 19 19 15 36 37 36 37 37 7 9 9 21 22 22 17 38 39 38 39 39 23 24 24 25 40 40 26 41 41 11 42 42 27 43 43 28 44 44 29 45 45 30 46 46 18 31 31 31 47 47 21 32 32 32 48 48 23 33 33 33 49 49 26 50 50 28 51 51 30 52 52</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">98.6401 101.432 99.7101 118.8852 119.7123 121.3191 121.4823 117.1795 109.29 106.0862 105.2636 112.6299 112.4418 110.6546 118.6977 124.2807 117.0213 119.9669 120.6475 119.3856 108.1432 107.2445 107.423 111.9342 111.6815 110.1869 117.1227 119.2451 123.6317 120.0647 120.6574 119.2767 108.2821 106.3524 106.1885 113.5866 113.3475 108.5911 120.172 120.7071 119.1209 118.5025 121.1994 120.2971 120.5714 119.4942 119.9343 123.5578 113.8661 122.5756 118.6515 121.4919 119.8565 120.5797 119.5592 119.861 118.7411 121.3667 119.8921 120.6726 119.4051 119.9223 118.4037 118.299 123.2971 120.511 119.9954 119.4936 118.2693 118.503 123.2275 120.5927 119.9416 119.4657 118.2906 118.4698 123.2393 120.5974 119.9667 119.4358 117.7311 120.179 122.0899 117.6713 120.2436 122.085 117.6283 120.2586 122.113</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="121">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 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">10 10 9 9 9 13 13 11 11 11 16 16 14 14 14 14 8 8 7 7 1 1 14 14 1 1 11 11 1 1 34 34 35 35 2 2 9 9 10 10 19 19 10 10 18 18 2 2 36 36 37 37 13 13 22 22 13 13 21 21 3 3 38 38 39 39 16 16 24 24 16 16 23 23 12 12 40 40 12 12 41 41 15 15 43 43 15 15 44 44 17 17 45 45 17 17 46 46 4 4 18 18 19 19 47 47 5 5 21 21 22 22 48 48 6 6 23 23 24 24 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">9 9 10 10 10 11 11 13 13 13 14 14 16 16 16 8 14 14 20 20 11 11 11 11 14 14 14 14 12 12 12 12 12 12 20 20 20 20 18 18 18 18 19 19 19 19 15 15 15 15 15 15 21 21 21 21 22 22 22 22 17 17 17 17 17 17 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="121">11 14 12 34 35 9 20 15 36 37 7 9 17 38 39 20 3 9 11 42 2 20 2 20 3 7 3 7 18 19 18 19 18 19 8 42 8 42 25 40 25 40 26 41 26 41 21 22 21 22 21 22 27 43 27 43 28 44 28 44 23 24 23 24 23 24 29 45 29 45 30 46 30 46 4 31 4 31 31 47 31 47 5 32 5 32 32 48 32 48 6 33 6 33 33 49 33 49 26 50 26 50 25 50 25 50 28 51 28 51 27 51 27 51 30 52 30 52 29 52 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="121">103.6129 -78.0207 164.6306 -73.6872 43.6498 -176.3464 3.4518 176.6599 55.7759 -62.6559 -3.4273 176.7902 -176.4854 -54.0664 61.4742 -0.4529 -178.6909 1.0813 -0.5981 179.631 -2.1477 178.0395 179.4184 -0.3944 0.7067 -179.0609 179.1379 -0.6297 -81.6699 98.2431 160.6873 -19.3996 34.8386 -145.2483 -178.7829 0.9685 1.0184 -179.2302 -179.6857 0.6944 0.4001 -179.2197 179.6928 -0.3101 -0.3936 179.6035 -87.2065 92.3955 30.715 -149.6831 154.8008 -25.5972 179.8608 -0.0073 0.2533 -179.6148 -179.8583 0.0314 -0.2532 179.6365 89.3632 -90.6523 -28.5275 151.4571 -153.094 26.8905 179.7796 -0.1255 -0.2052 179.8898 -179.8277 0.2119 0.157 -179.8034 179.7165 -0.1398 -0.6601 179.4836 0.116 -179.7824 -179.8811 0.2205 179.7471 -0.0826 -0.3826 179.7878 0.0762 -179.8212 -179.8131 0.2894 -179.6723 0.1291 0.2343 -179.9644 -0.0247 179.8801 179.9355 -0.1597 -179.9909 0.0461 -0.1345 179.9026 0.1457 -179.8921 -179.9554 0.0069 -179.9219 0.0081 -0.0927 179.8373 0.0953 -179.8334 179.9932 0.0646 179.8035 -0.1305 0.0025 -179.9316 -0.0554 179.8773 -179.9607</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.219562"
                                 y3="-0.276134"
                                 z3="-0.735503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="2.753294"
                                 y3="1.042453"
                                 z3="0.012954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-2.671691"
                                 y3="1.212112"
                                 z3="0.120509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-1.68098"
                                 y3="-5.354844"
                                 z3="-2.084773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="7.571318"
                                 y3="-1.061708"
                                 z3="1.875742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-7.651376"
                                 y3="-0.251536"
                                 z3="2.198226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.088435"
                                 y3="3.136424"
                                 z3="1.06221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.021368"
                                 y3="3.734301"
                                 z3="1.33782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.091133"
                                 y3="1.248132"
                                 z3="0.122819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.322647"
                                 y3="-1.491527"
                                 z3="0.516382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.294331"
                                 y3="1.901495"
                                 z3="0.431915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.034965"
                                 y3="-2.812895"
                                 z3="-0.116338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.105439"
                                 y3="2.098626"
                                 z3="0.633082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.104256"
                                 y3="1.898048"
                                 z3="0.451174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.334905"
                                 y3="1.308939"
                                 z3="0.319786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.848248"
                                 y3="2.421095"
                                 z3="0.812563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.184683"
                                 y3="1.81108"
                                 z3="0.552932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.041222"
                                 y3="-3.478716"
                                 z3="-0.833773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.239992"
                                 y3="-3.391631"
                                 z3="0.006429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.231132"
                                 y3="3.164748"
                                 z3="1.043034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.888443"
                                 y3="0.461076"
                                 z3="1.292171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.937014"
                                 y3="1.413919"
                                 z3="-0.945459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.803877"
                                 y3="1.034042"
                                 z3="1.5448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.825407"
                                 y3="2.014181"
                                 z3="-0.681216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.728585"
                                 y3="-4.714788"
                                 z3="-1.403204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.514417"
                                 y3="-4.630923"
                                 z3="-0.579113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.039169"
                                 y3="-0.254864"
                                 z3="0.955779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="7.088669"
                                 y3="0.679483"
                                 z3="-1.2446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-7.056353"
                                 y3="0.486764"
                                 z3="1.259177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-7.079423"
                                 y3="1.448189"
                                 z3="-0.930058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="0.528428"
                                 y3="-5.316277"
                                 z3="-1.295097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="7.66127"
                                 y3="-0.169289"
                                 z3="-0.293068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-7.717829"
                                 y3="0.672437"
                                 z3="0.041845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.23013"
                                 y3="-1.3481"
                                 z3="1.465152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.39748"
                                 y3="-1.356543"
                                 z3="0.753153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.997022"
                                 y3="2.29378"
                                 z3="1.717671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.104422"
                                 y3="3.084082"
                                 z3="0.127286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.646794"
                                 y3="2.59588"
                                 z3="1.890047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.72058"
                                 y3="3.412227"
                                 z3="0.327669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.032165"
                                 y3="-3.040522"
                                 z3="-0.947896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.023707"
                                 y3="-2.86827"
                                 z3="0.553628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.112505"
                                 y3="3.751034"
                                 z3="1.312473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.431736"
                                 y3="0.360616"
                                 z3="2.275579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.502782"
                                 y3="2.065481"
                                 z3="-1.703104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.320763"
                                 y3="0.862649"
                                 z3="2.505714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.342045"
                                 y3="2.613425"
                                 z3="-1.452436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.508287"
                                 y3="-5.068575"
                                 z3="-0.477824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="7.545602"
                                 y3="0.768545"
                                 z3="-2.231264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.565617"
                                 y3="1.612678"
                                 z3="-1.892582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.736208"
                                 y3="-6.281693"
                                 z3="-1.751985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="8.558326"
                                 y3="-0.742419"
                                 z3="-0.520181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-8.694291"
                                 y3="0.230011"
                                 z3="-0.146047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a31" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a32" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a49" order="S"/>
                           <bond atomRefs2="a31 a50" order="S"/>
                           <bond atomRefs2="a32 a51" order="S"/>
                           <bond atomRefs2="a33 a52" order="S"/>
                        </bondArray>
                        <formula concise="C25H19F3N2S3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">481.47110959999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H19F3N2S3/c26-20-7-1-4-17(10-20)14-31-23-13-29-30-25(33-16-19-6-3-9-22(28)12-19)24(23)32-15-18-5-2-8-21(27)11-18/h1-13H,14-16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,26,30,22,19,24,32,31,33,21,18,23,20,13,10,16,15,12,17,27,25,29,11,9,14,5,4,6,8,7,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,29.2,30.2/rA:52SSSFFFN2N2C3CC3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1;s1;s2s9;s10;s2;s3s7s9;s13;s3;s16;s12;s12;s8s11;s15;s15;s17;s17;s4s18;s19;s5s21;s22;s6s23;s24;s25s26;s27s28;s29s30;s10;s10;s13;s13;s16;s16;s18;s19;s20;s21;s22;s23;s24;s26;s28;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1458250 0.0492433 0.0390723</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="124">-24.28370 -14.04325 -14.03633 -10.00167 -9.99473 -9.99338 -9.98030 -9.96869 -9.96026 -9.95022 -9.94956 -9.94272 -9.94111 -9.93812 -9.93361 -9.93343 -9.92700 -9.92673 -9.92500 -9.92119 -9.92027 -9.91915 -9.91912 -9.91840 -9.91772 -9.91739 -9.91374 -9.91290 -7.71933 -7.71361 -7.70536 -5.74253 -5.73688 -5.73626 -5.73028 -5.72881 -5.72880 -5.72336 -5.72298 -5.71382 -1.14931 -1.14270 -1.14119 -0.97561 -0.82846 -0.81626 -0.81041 -0.80495 -0.79644 -0.76530 -0.74717 -0.74167 -0.70713 -0.70256 -0.69833 -0.69349 -0.69068 -0.68243 -0.64842 -0.63570 -0.62029 -0.58043 -0.57723 -0.57133 -0.56808 -0.56734 -0.55426 -0.54757 -0.54237 -0.50671 -0.49505 -0.48970 -0.48747 -0.47303 -0.46707 -0.45944 -0.45876 -0.45824 -0.45280 -0.45132 -0.44092 -0.42981 -0.42168 -0.41793 -0.41521 -0.41492 -0.41167 -0.40923 -0.40417 -0.40044 -0.39725 -0.39352 -0.38684 -0.38404 -0.38276 -0.37641 -0.35377 -0.34626 -0.34560 -0.34409 -0.34117 -0.33696 -0.33576 -0.33034 -0.32788 -0.32391 -0.31966 -0.31596 -0.31263 -0.30913 -0.30835 -0.30508 -0.29141 -0.27427 -0.25026 -0.24347 -0.24205 -0.23526 -0.22813 -0.22763 -0.22066 -0.21407 -0.20860 -0.17907</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="263">-0.09142 -0.07123 -0.06537 -0.05792 -0.05457 -0.04929 -0.04239 -0.04227 -0.00638 0.00695 0.01779 0.02824 0.05976 0.06525 0.06567 0.06994 0.07382 0.07525 0.07911 0.09088 0.09632 0.10159 0.10242 0.10844 0.11251 0.11476 0.11702 0.12143 0.12372 0.13012 0.13120 0.13810 0.14052 0.14188 0.14529 0.14808 0.15034 0.15266 0.15448 0.15794 0.16643 0.16976 0.17915 0.20023 0.20470 0.20769 0.20862 0.21409 0.21994 0.22108 0.22284 0.23151 0.23314 0.23882 0.24442 0.24756 0.24799 0.25231 0.26229 0.26720 0.26800 0.27105 0.27397 0.27607 0.28093 0.28347 0.29513 0.29715 0.30140 0.30692 0.31114 0.31522 0.31601 0.31943 0.32155 0.32373 0.33197 0.33825 0.33858 0.34132 0.34412 0.34838 0.34985 0.35350 0.35838 0.35890 0.36117 0.36350 0.36570 0.36854 0.36921 0.37775 0.37947 0.38140 0.38517 0.38757 0.38957 0.39098 0.39447 0.39670 0.40091 0.40815 0.41175 0.41213 0.41993 0.42466 0.42852 0.43335 0.43639 0.43909 0.44777 0.45127 0.46383 0.46985 0.47616 0.48653 0.48910 0.48992 0.49855 0.51256 0.51906 0.52563 0.53118 0.53493 0.54092 0.54235 0.55176 0.55981 0.56107 0.57110 0.58258 0.59422 0.60182 0.61240 0.61798 0.62251 0.62465 0.62669 0.63392 0.63467 0.63837 0.64328 0.65203 0.65818 0.66406 0.66973 0.68856 0.69852 0.70354 0.71313 0.71613 0.72757 0.73575 0.75596 0.75895 0.77650 0.78564 0.81049 0.82928 0.84440 0.86561 0.87902 0.88183 0.88632 0.88789 0.89234 0.89359 0.89617 0.90148 0.90784 0.91330 0.92700 0.93345 0.93440 0.94486 0.95358 0.95949 0.96508 0.97028 0.97622 0.98167 0.99703 1.00583 1.00910 1.01364 1.02972 1.04614 1.05257 1.07390 1.07727 1.08651 1.08924 1.09192 1.09635 1.11049 1.13080 1.13623 1.14179 1.15584 1.16413 1.22105 1.22462 1.22757 1.25405 1.26106 1.27529 1.28651 1.31911 1.33517 1.34314 1.35063 1.44295 1.45065 1.45246 1.53327 1.93331 1.93973 1.94171 5.11024 5.12501 5.15534 5.16354 5.18058 5.21304 5.26945 5.28599 5.34576 7.40650 7.51213 7.62865 22.26563 22.29255 22.30182 22.33479 22.48592 22.49392 22.49518 22.52712 22.53584 22.53655 22.57232 22.60384 22.61268 22.61390 22.61790 22.64117 22.64910 22.65485 22.65815 22.66532 22.66875 22.74953 22.76664 22.77382 22.77427 31.42046 31.59354 52.98460 52.99111 52.99280 191.65485 191.78939 191.92040</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="392">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-23559.6709 -7711.4994 -1476.3394 428.8734 202.2514 319.0008 -872.2839 186.3406 -789.0949 -5307.5914 -4319.4897 -1590.7419 -235.8601 11.1938 163.7428</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.405142"
                                 y3="-0.478134"
                                 z3="-1.048863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="3.140457"
                                 y3="1.040288"
                                 z3="-0.190871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-2.448812"
                                 y3="0.890326"
                                 z3="-0.212056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-3.336087"
                                 y3="-4.763004"
                                 z3="-1.526422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="8.183577"
                                 y3="-0.501819"
                                 z3="2.08511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-7.473668"
                                 y3="-0.725249"
                                 z3="2.14718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.978908"
                                 y3="2.903959"
                                 z3="0.919591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="0.175384"
                                 y3="3.567682"
                                 z3="1.255246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.350274"
                                 y3="1.104234"
                                 z3="-0.119985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.020916"
                                 y3="-1.693806"
                                 z3="0.421572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.535351"
                                 y3="1.788525"
                                 z3="0.237138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.363216"
                                 y3="-3.039484"
                                 z3="-0.133136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.370617"
                                 y3="2.290154"
                                 z3="0.610627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.886196"
                                 y3="1.712139"
                                 z3="0.241522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.770928"
                                 y3="1.763268"
                                 z3="0.413515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.7041"
                                 y3="2.098461"
                                 z3="0.61602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.092308"
                                 y3="1.540719"
                                 z3="0.427271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.690186"
                                 y3="-3.268822"
                                 z3="-0.582025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.590584"
                                 y3="-4.08728"
                                 z3="-0.215137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.384977"
                                 y3="3.032309"
                                 z3="0.920781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.330291"
                                 y3="0.862351"
                                 z3="1.355423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.53877"
                                 y3="2.153319"
                                 z3="-0.714482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.639747"
                                 y3="0.650622"
                                 z3="1.386954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.868395"
                                 y3="1.896169"
                                 z3="-0.707251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.01623"
                                 y3="-4.535713"
                                 z3="-1.086886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.226511"
                                 y3="-5.352108"
                                 z3="-0.730247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="7.633775"
                                 y3="0.388645"
                                 z3="1.141449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="7.848664"
                                 y3="1.656645"
                                 z3="-0.898975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.936185"
                                 y3="0.153291"
                                 z3="1.183766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-7.170362"
                                 y3="1.376006"
                                 z3="-0.881533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-1.09297"
                                 y3="-5.593041"
                                 z3="-1.174324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="8.416776"
                                 y3="0.761456"
                                 z3="0.035605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-7.724998"
                                 y3="0.490787"
                                 z3="0.070896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.935451"
                                 y3="-1.732856"
                                 z3="1.031685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.800107"
                                 y3="-1.220287"
                                 z3="0.982212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.106993"
                                 y3="2.369327"
                                 z3="1.677702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.226955"
                                 y3="3.261136"
                                 z3="0.110494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.403319"
                                 y3="2.182634"
                                 z3="1.670395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.556671"
                                 y3="3.073839"
                                 z3="0.130521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.446321"
                                 y3="-2.477988"
                                 z3="-0.544217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.617097"
                                 y3="-3.910193"
                                 z3="0.124805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="2.23779"
                                 y3="3.64143"
                                 z3="1.227604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.768175"
                                 y3="0.532607"
                                 z3="2.234867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.109028"
                                 y3="2.844317"
                                 z3="-1.448077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.073203"
                                 y3="0.350579"
                                 z3="2.274159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.44901"
                                 y3="2.580583"
                                 z3="-1.452851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.968965"
                                 y3="-6.154764"
                                 z3="-0.785905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="8.432745"
                                 y3="1.966733"
                                 z3="-1.77133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.759442"
                                 y3="1.659399"
                                 z3="-1.759775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.403122"
                                 y3="-6.561998"
                                 z3="-1.575686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="9.428912"
                                 y3="0.364226"
                                 z3="-0.081662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-8.730642"
                                 y3="0.075077"
                                 z3="-0.038216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a31" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a32" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a49" order="S"/>
                           <bond atomRefs2="a31 a50" order="S"/>
                           <bond atomRefs2="a32 a51" order="S"/>
                           <bond atomRefs2="a33 a52" order="S"/>
                        </bondArray>
                        <formula concise="C25H19F3N2S3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">481.47110959999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H19F3N2S3/c26-20-7-1-4-17(10-20)14-31-23-13-29-30-25(33-16-19-6-3-9-22(28)12-19)24(23)32-15-18-5-2-8-21(27)11-18/h1-13H,14-16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,26,30,22,19,24,32,31,33,21,18,23,20,13,10,16,15,12,17,27,25,29,11,9,14,5,4,6,8,7,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,29.2,30.2/rA:52SSSFFFN2N2C3CC3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1;s1;s2s9;s10;s2;s3s7s9;s13;s3;s16;s12;s12;s8s11;s15;s15;s17;s17;s4s18;s19;s5s21;s22;s6s23;s24;s25s26;s27s28;s29s30;s10;s10;s13;s13;s16;s16;s18;s19;s20;s21;s22;s23;s24;s26;s28;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1495177 0.0446094 0.0363462</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= 347 347 347 347 347 MxSgAt= 52 MxSgA2= 52.</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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= 30876 NPrTT= 155593 LenC2= 21237 LenP2D= 60295.</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= 392 RedAO= T EigKep= 8.44D-04 NBF= 392</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 392 1.00D-06 EigRej= -1.00D+00 NBFU= 392</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= 344 346 348 348 348 MxSgAt= 52 MxSgA2= 52.</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">-2564.78654485600</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2564.88621026591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099665409906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2565.16657178899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.280361523083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2565.18742834253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020856553533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2565.23478327602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047354933491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2565.23890938982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004126113806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2565.23931609511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000406705291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2565.23937299845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056903339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2565.23938379145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010792998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2565.23948325696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000099465511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2565.23950179073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018533770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2565.23949901831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002772420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2565.23950221419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003195873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2565.23950231228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000098094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2565.23950231312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2565.23950231339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2565.23950231337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2565.23950231</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.557562244633e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.318341588203e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.489698055351e+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=      484350 IEndB=      484350 NGot=   939524096 MDV=   939210443</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939210443 LenY=   939056338</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">1.18760872e+00 1.82574711e-01 -4.23376819e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="52">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="52">16 16 16 9 9 9 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000737953 -0.008460350 -0.037493874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009306754 -0.028638194 -0.015344581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001843280 -0.033220411 -0.017883935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042285312 -0.028472636 -0.030229007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023717195 -0.035813473 0.040869122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026658811 -0.032857724 0.041857589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.055876339 -0.016637055 -0.006168912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.049328386 0.035598083 0.015857740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005795476 0.014242690 0.006189690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013868768 -0.009323590 0.025604947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006136034 0.014328320 0.007079276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003631789 -0.004941150 0.008681313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008664421 0.024343933 0.012237994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017050146 0.013974796 0.007985356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005799215 0.007959818 0.004147578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003683675 0.029155610 0.014749811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004226846 0.006575655 0.003608388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001135881 0.001679590 0.000924354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005848950 0.003518594 0.003588090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000630219 0.003714720 0.002180716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001346164 0.001198599 -0.001828578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002919471 0.004201157 -0.005326435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001066777 0.001080266 -0.001756662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002854354 0.003934469 -0.005636649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026923600 0.017533499 0.018336544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010536570 -0.003583374 0.001276218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014636997 0.021898654 -0.026093569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003969841 0.001148073 -0.010684742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016375396 0.020201743 -0.026553803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004246303 0.001926547 -0.010412975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001814847 -0.002937383 -0.000993961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003022105 -0.001417779 -0.002010182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003301874 -0.001025221 -0.001779442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002290935 0.000734317 -0.004756980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002680532 -0.000446989 -0.003804126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000272365 -0.003034502 -0.001492245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000119085 -0.003105006 -0.001421047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000360470 -0.004307310 -0.004815981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000678272 -0.006706811 -0.000652687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003554284 -0.000320322 -0.001018996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002136026 0.002683561 0.002279136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001617289 0.000548074 0.000512609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000084045 -0.001295291 0.003844568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002191903 0.002877119 -0.002016162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000029467 -0.001396908 0.003616299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002473251 0.002438690 -0.002016317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002674397 -0.001422048 0.000316611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001355885 0.000214881 -0.002388956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001529511 0.000434400 -0.002468041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001898489 -0.003464089 -0.002469481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002846646 -0.002827248 0.001846415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003217630 -0.002490991 0.001927961</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.055876339</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014179598</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">-2565.28523956904</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2565.28518208511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000057483931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2565.28558031562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000398230513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2565.28559158807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011272446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2565.28558286712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008720947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2565.28559590107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013033956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2565.28559637652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000475441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2565.28559638130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2565.28559638162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2565.28559638159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2565.28559638171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000117</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">-2565.28559638</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.555336299239e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.300573695131e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.402333444898e+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=      484350 IEndB=      484350 NGot=   939524096 MDV=   939210443</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939210443 LenY=   939056338</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="392">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392</array>
                     <array dataType="xsd:string" dictRef="x:label" size="392">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V 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>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-27T02:13:08.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                        x3="-7.72499803"
                        y3="0.49078738"
                        z3="0.07089584"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.93545111"
                        y3="-1.73285605"
                        z3="1.03168523"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.80010728"
                        y3="-1.22028668"
                        z3="0.98221194"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.10699282"
                        y3="2.36932706"
                        z3="1.67770208"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.2269551"
                        y3="3.26113574"
                        z3="0.11049436"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.40331917"
                        y3="2.18263376"
                        z3="1.67039544"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.55667145"
                        y3="3.07383853"
                        z3="0.13052133"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.44632139"
                        y3="-2.4779875"
                        z3="-0.54421668"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.61709666"
                        y3="-3.91019253"
                        z3="0.12480541"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.23778983"
                        y3="3.64143036"
                        z3="1.22760416"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.76817499"
                        y3="0.53260724"
                        z3="2.23486718"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.10902781"
                        y3="2.84431709"
                        z3="-1.44807712"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.07320337"
                        y3="0.35057943"
                        z3="2.27415879"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.44900974"
                        y3="2.5805828"
                        z3="-1.45285071"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.96896541"
                        y3="-6.15476369"
                        z3="-0.78590489"/>
                  <atom elementType="H"
                        id="a48"
                        x3="8.43274548"
                        y3="1.9667334"
                        z3="-1.7713301"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.75944167"
                        y3="1.65939914"
                        z3="-1.75977486"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.40312202"
                        y3="-6.56199805"
                        z3="-1.57568591"/>
                  <atom elementType="H"
                        id="a51"
                        x3="9.42891236"
                        y3="0.36422563"
                        z3="-0.08166213"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-8.73064225"
                        y3="0.07507726"
                        z3="-0.03821632"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a49" order="S"/>
                  <bond atomRefs2="a31 a50" order="S"/>
                  <bond atomRefs2="a32 a51" order="S"/>
                  <bond atomRefs2="a33 a52" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">481.47110959999964</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C25H19F3N2S3/c26-20-7-1-4-17(10-20)14-31-23-13-29-30-25(33-16-19-6-3-9-22(28)12-19)24(23)32-15-18-5-2-8-21(27)11-18/h1-13H,14-16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,26,30,22,19,24,32,31,33,21,18,23,20,13,10,16,15,12,17,27,25,29,11,9,14,5,4,6,8,7,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,29.2,30.2/rA:52SSSFFFN2N2C3CC3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1;s1;s2s9;s10;s2;s3s7s9;s13;s3;s16;s12;s12;s8s11;s15;s15;s17;s17;s4s18;s19;s5s21;s22;s6s23;s24;s25s26;s27s28;s29s30;s10;s10;s13;s13;s16;s16;s18;s19;s20;s21;s22;s23;s24;s26;s28;s30;s31;s32;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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000248734</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">150</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C25H19F3N2S3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.40514"
                        y3="-0.47813"
                        z3="-1.04886"/>
                  <atom elementType="S"
                        id="a2"
                        x3="3.14046"
                        y3="1.04029"
                        z3="-0.19087"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-2.44881"
                        y3="0.89033"
                        z3="-0.21206"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-3.33609"
                        y3="-4.7630"
                        z3="-1.52642"/>
                  <atom elementType="F"
                        id="a5"
                        x3="8.18358"
                        y3="-0.50182"
                        z3="2.08511"/>
                  <atom elementType="F"
                        id="a6"
                        x3="-7.47367"
                        y3="-0.72525"
                        z3="2.14718"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.97891"
                        y3="2.90396"
                        z3="0.91959"/>
                  <atom elementType="N"
                        id="a8"
                        x3="0.17538"
                        y3="3.56768"
                        z3="1.25525"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.35027"
                        y3="1.10423"
                        z3="-0.11999"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.02092"
                        y3="-1.69381"
                        z3="0.42157"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.53535"
                        y3="1.78853"
                        z3="0.23714"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.36322"
                        y3="-3.03948"
                        z3="-0.13314"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.37062"
                        y3="2.29015"
                        z3="0.61063"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.8862"
                        y3="1.71214"
                        z3="0.24152"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.77093"
                        y3="1.76327"
                        z3="0.41352"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.7041"
                        y3="2.09846"
                        z3="0.61602"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.09231"
                        y3="1.54072"
                        z3="0.42727"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.69019"
                        y3="-3.26882"
                        z3="-0.58203"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.59058"
                        y3="-4.08728"
                        z3="-0.21514"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.38498"
                        y3="3.03231"
                        z3="0.92078"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.33029"
                        y3="0.86235"
                        z3="1.35542"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.53877"
                        y3="2.15332"
                        z3="-0.71448"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.63975"
                        y3="0.65062"
                        z3="1.38695"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.8684"
                        y3="1.89617"
                        z3="-0.70725"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.01623"
                        y3="-4.53571"
                        z3="-1.08689"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.22651"
                        y3="-5.35211"
                        z3="-0.73025"/>
                  <atom elementType="C"
                        id="a27"
                        x3="7.63377"
                        y3="0.38865"
                        z3="1.14145"/>
                  <atom elementType="C"
                        id="a28"
                        x3="7.84866"
                        y3="1.65665"
                        z3="-0.89898"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-6.93619"
                        y3="0.15329"
                        z3="1.18377"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-7.17036"
                        y3="1.37601"
                        z3="-0.88153"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-1.09297"
                        y3="-5.59304"
                        z3="-1.17432"/>
                  <atom elementType="C"
                        id="a32"
                        x3="8.41678"
                        y3="0.76146"
                        z3="0.03561"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-7.7250"
                        y3="0.49079"
                        z3="0.0709"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.93545"
                        y3="-1.73286"
                        z3="1.03168"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.80011"
                        y3="-1.22029"
                        z3="0.98221"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.10699"
                        y3="2.36933"
                        z3="1.6777"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.22696"
                        y3="3.26114"
                        z3="0.11049"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.40332"
                        y3="2.18263"
                        z3="1.6704"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.55667"
                        y3="3.07384"
                        z3="0.13052"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.44632"
                        y3="-2.47799"
                        z3="-0.54422"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.6171"
                        y3="-3.91019"
                        z3="0.12481"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.23779"
                        y3="3.64143"
                        z3="1.2276"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.76818"
                        y3="0.53261"
                        z3="2.23487"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.10903"
                        y3="2.84432"
                        z3="-1.44808"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.0732"
                        y3="0.35058"
                        z3="2.27416"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.44901"
                        y3="2.58058"
                        z3="-1.45285"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.96897"
                        y3="-6.15476"
                        z3="-0.78591"/>
                  <atom elementType="H"
                        id="a48"
                        x3="8.43275"
                        y3="1.96673"
                        z3="-1.77133"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.75944"
                        y3="1.6594"
                        z3="-1.75978"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.40312"
                        y3="-6.5620"
                        z3="-1.57569"/>
                  <atom elementType="H"
                        id="a51"
                        x3="9.42891"
                        y3="0.36423"
                        z3="-0.08166"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-8.73064"
                        y3="0.07508"
                        z3="-0.03822"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a49" order="S"/>
                  <bond atomRefs2="a31 a50" order="S"/>
                  <bond atomRefs2="a32 a51" order="S"/>
                  <bond atomRefs2="a33 a52" order="S"/>
               </bondArray>
               <formula concise="C25H19F3N2S3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">481.47110959999964</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/C25H19F3N2S3/c26-20-7-1-4-17(10-20)14-31-23-13-29-30-25(33-16-19-6-3-9-22(28)12-19)24(23)32-15-18-5-2-8-21(27)11-18/h1-13H,14-16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,26,30,22,19,24,32,31,33,21,18,23,20,13,10,16,15,12,17,27,25,29,11,9,14,5,4,6,8,7,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,29.2,30.2/rA:52SSSFFFN2N2C3CC3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1;s1;s2s9;s10;s2;s3s7s9;s13;s3;s16;s12;s12;s8s11;s15;s15;s17;s17;s4s18;s19;s5s21;s22;s6s23;s24;s25s26;s27s28;s29s30;s10;s10;s13;s13;s16;s16;s18;s19;s20;s21;s22;s23;s24;s26;s28;s30;s31;s32;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-1910.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=000248734-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000248734</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">32 32 32 19 19 19 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">31.9720718 31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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="52">0 0 0 1 1 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">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 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">0.000166 0.000035 0.088679 0.023966</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.291735e-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">3482.7816351142</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">392</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">904</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">392</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">129</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">129</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C25H19F3N2S3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.286324"
                                 y3="0.734482"
                                 z3="-1.055998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-3.182617"
                                 y3="-0.60928"
                                 z3="-0.481978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="2.390775"
                                 y3="-1.056528"
                                 z3="-0.469987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="3.893188"
                                 y3="4.611752"
                                 z3="-0.767169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-8.080214"
                                 y3="1.041123"
                                 z3="2.024205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="7.509467"
                                 y3="-0.42548"
                                 z3="2.142679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.695142"
                                 y3="-3.068186"
                                 z3="0.287655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.528967"
                                 y3="-3.653093"
                                 z3="0.499845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.41657"
                                 y3="-0.982659"
                                 z3="-0.42025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.194077"
                                 y3="1.625929"
                                 z3="0.60599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.673877"
                                 y3="-1.588161"
                                 z3="-0.190585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.728468"
                                 y3="2.99899"
                                 z3="0.297384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.553042"
                                 y3="-1.841272"
                                 z3="0.085459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.74172"
                                 y3="-1.773132"
                                 z3="-0.170029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.886028"
                                 y3="-1.141341"
                                 z3="-0.017393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.495396"
                                 y3="-2.518127"
                                 z3="0.133824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.938011"
                                 y3="-2.08767"
                                 z3="0.047848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.080884"
                                 y3="3.160091"
                                 z3="-0.102572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.108134"
                                 y3="4.140867"
                                 z3="0.400096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.668695"
                                 y3="-2.941217"
                                 z3="0.263501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.366325"
                                 y3="-0.364568"
                                 z3="1.067811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.667933"
                                 y3="-1.24361"
                                 z3="-1.197335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.556677"
                                 y3="-1.442961"
                                 z3="1.149918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.694946"
                                 y3="-2.320042"
                                 z3="-1.130646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.548246"
                                 y3="4.45353"
                                 z3="-0.376052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.397028"
                                 y3="5.430013"
                                 z3="0.116208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-7.60829"
                                 y3="0.275909"
                                 z3="0.939106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-7.914446"
                                 y3="-0.585126"
                                 z3="-1.292982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="6.901989"
                                 y3="-1.05929"
                                 z3="1.038984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="7.047578"
                                 y3="-1.919674"
                                 z3="-1.209098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="1.74312"
                                 y3="5.602421"
                                 z3="-0.276978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-8.403897"
                                 y3="0.188259"
                                 z3="-0.216011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="7.673031"
                                 y3="-1.279239"
                                 z3="-0.11502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.723288"
                                 y3="1.655193"
                                 z3="1.21239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.949448"
                                 y3="0.97657"
                                 z3="1.075419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.320548"
                                 y3="-2.133673"
                                 z3="1.122216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.502242"
                                 y3="-2.719468"
                                 z3="-0.577692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.16645"
                                 y3="-2.75284"
                                 z3="1.156548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.256021"
                                 y3="-3.372055"
                                 z3="-0.516032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.748835"
                                 y3="2.298587"
                                 z3="-0.20376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.154151"
                                 y3="4.017838"
                                 z3="0.702355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.586741"
                                 y3="-3.499878"
                                 z3="0.457273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.790341"
                                 y3="-0.255832"
                                 z3="1.992228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.298615"
                                 y3="-1.837514"
                                 z3="-2.040662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.007198"
                                 y3="-1.243951"
                                 z3="2.075444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.220938"
                                 y3="-2.814594"
                                 z3="-1.985608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.255722"
                                 y3="6.304748"
                                 z3="0.201922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-8.510345"
                                 y3="-0.673515"
                                 z3="-2.206985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="7.621033"
                                 y3="-2.106366"
                                 z3="-2.122844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.161312"
                                 y3="6.587847"
                                 z3="-0.501065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-9.366151"
                                 y3="0.705807"
                                 z3="-0.262653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="8.718763"
                                 y3="-0.960818"
                                 z3="-0.148058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a25" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a31" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a32" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a49" order="S"/>
                           <bond atomRefs2="a31 a50" order="S"/>
                           <bond atomRefs2="a32 a51" order="S"/>
                           <bond atomRefs2="a33 a52" order="S"/>
                        </bondArray>
                        <formula concise="C25H19F3N2S3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">481.47110959999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C25H19F3N2S3/c26-20-7-1-4-17(10-20)14-31-23-13-29-30-25(33-16-19-6-3-9-22(28)12-19)24(23)32-15-18-5-2-8-21(27)11-18/h1-13H,14-16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,26,30,22,19,24,32,31,33,21,18,23,20,13,10,16,15,12,17,27,25,29,11,9,14,5,4,6,8,7,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,29.2,30.2/rA:52SSSFFFN2N2C3CC3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1;s1;s2s9;s10;s2;s3s7s9;s13;s3;s16;s12;s12;s8s11;s15;s15;s17;s17;s4s18;s19;s5s21;s22;s6s23;s24;s25s26;s27s28;s29s30;s10;s10;s13;s13;s16;s16;s18;s19;s20;s21;s22;s23;s24;s26;s28;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1495177 0.0446094 0.0363462</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= 30876 NPrTT= 155593 LenC2= 21237 LenP2D= 60295.</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= 392 RedAO= T EigKep= 8.44D-04 NBF= 392</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 392 1.00D-06 EigRej= -1.00D+00 NBFU= 392</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= 344 347 348 348 348 MxSgAt= 52 MxSgA2= 52.</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">-2564.85996836289</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2564.92830232239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068333959503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2565.20339173132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.275089408934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2565.21938171278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015989981456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2565.27664170856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057259995782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2565.28466781284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008026104275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2565.28543883754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000771024699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2565.28552635036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000087512821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2565.28554044345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014093092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2565.28543397081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000106472636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2565.28545021219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016241374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2565.28544524029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004971895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2565.28545094343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005703133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2565.28545114325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000199821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2565.28545114465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2565.28545114512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2565.28545114521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2565.28545114517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000032</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">-2565.28545115</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.555337209513e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.300573947677e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.402335181002e+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">IVT=      484990 IEndB=      484990 NGot=   939524096 MDV=   939209803</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939209803 LenY=   939055698</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="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    52.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     53 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=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11</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= 939523180 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 550000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 0 Test12= 3.39D-14 1.00D-09 XBig12= 1.09D+03 1.12D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 156 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 1 Test12= 3.39D-14 1.00D-09 XBig12= 3.22D+02 3.74D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 2 Test12= 3.39D-14 1.00D-09 XBig12= 1.49D+00 9.65D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 3 Test12= 3.39D-14 1.00D-09 XBig12= 1.24D-03 2.49D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">137 vectors produced by pass 4 Test12= 3.39D-14 1.00D-09 XBig12= 3.22D-07 3.40D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">27 vectors produced by pass 5 Test12= 3.39D-14 1.00D-09 XBig12= 3.61D-11 5.27D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.39D-14 1.00D-09 XBig12= 5.13D-15 1.01D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.01D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 791 with 159 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 375.41 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">555.685 1.157 343.784 -6.080 11.336 226.756</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">908.609 -6.842 660.508 -18.746 15.658 475.455</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">PT9693.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-27T02:53:57.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="129">-88.12239 -88.11009 -88.10612 -24.28528 -24.27505 -24.27502 -14.05211 -14.04383 -10.00690 -9.99663 -9.99600 -9.99004 -9.98207 -9.97358 -9.96089 -9.96046 -9.95273 -9.94873 -9.94116 -9.94043 -9.93934 -9.93664 -9.93608 -9.93532 -9.93185 -9.92751 -9.92620 -9.92592 -9.92470 -9.92446 -9.92406 -9.92242 -9.91992 -7.72270 -7.71075 -7.70661 -5.74594 -5.74085 -5.73395 -5.73224 -5.73011 -5.72869 -5.72543 -5.72055 -5.71529 -1.11374 -1.10337 -1.10314 -0.94982 -0.81490 -0.80593 -0.80254 -0.79854 -0.79101 -0.75150 -0.73774 -0.73327 -0.70525 -0.70052 -0.69430 -0.69244 -0.68868 -0.67921 -0.64310 -0.63059 -0.61865 -0.58199 -0.57773 -0.56924 -0.56593 -0.56360 -0.55294 -0.54472 -0.53934 -0.49894 -0.48963 -0.48353 -0.48021 -0.46403 -0.46301 -0.45568 -0.45279 -0.45062 -0.44660 -0.44520 -0.42500 -0.41919 -0.41304 -0.40979 -0.40674 -0.40285 -0.40267 -0.39949 -0.39719 -0.39434 -0.39253 -0.39224 -0.38631 -0.38108 -0.37838 -0.37404 -0.35308 -0.34794 -0.34484 -0.34225 -0.34026 -0.33777 -0.33512 -0.33177 -0.32677 -0.32115 -0.31996 -0.31780 -0.31034 -0.30920 -0.30826 -0.30491 -0.29094 -0.27077 -0.25288 -0.24442 -0.24183 -0.24082 -0.23186 -0.23032 -0.22352 -0.21654 -0.21366 -0.20044</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="263">-0.10475 -0.07950 -0.07700 -0.06674 -0.06509 -0.05902 -0.04937 -0.04809 -0.03425 -0.01225 -0.00909 0.00150 0.03011 0.03646 0.04123 0.04568 0.04741 0.05384 0.06560 0.08052 0.08411 0.08732 0.09501 0.10066 0.10335 0.10644 0.11128 0.11579 0.11901 0.12488 0.12779 0.12923 0.13433 0.13592 0.13745 0.14108 0.14519 0.14573 0.14815 0.15272 0.16056 0.16493 0.16898 0.19029 0.19430 0.20007 0.20221 0.20919 0.21089 0.21891 0.22061 0.22650 0.23131 0.23810 0.24238 0.24574 0.24779 0.25127 0.25343 0.26142 0.26284 0.26879 0.27289 0.27622 0.27690 0.28320 0.28543 0.28612 0.29474 0.29928 0.30611 0.31338 0.31553 0.32052 0.32112 0.32458 0.32905 0.33304 0.33496 0.33735 0.34098 0.34497 0.34521 0.34704 0.34906 0.35242 0.35362 0.35716 0.35969 0.36249 0.36677 0.37062 0.37450 0.37637 0.37835 0.38199 0.38423 0.38625 0.38878 0.39163 0.39358 0.40119 0.40483 0.40827 0.41359 0.41560 0.41865 0.42205 0.42520 0.42897 0.43608 0.44217 0.44977 0.46100 0.46915 0.47194 0.47308 0.48577 0.48910 0.49998 0.50635 0.51297 0.51646 0.52136 0.52923 0.53342 0.53909 0.54215 0.54624 0.56703 0.56736 0.58446 0.59472 0.59908 0.60209 0.60506 0.61150 0.61688 0.61871 0.62089 0.62598 0.63255 0.64221 0.65060 0.65532 0.66550 0.67398 0.68603 0.69562 0.70149 0.70565 0.71563 0.71797 0.72416 0.74350 0.74941 0.77053 0.80633 0.80996 0.81734 0.86444 0.87781 0.88166 0.88376 0.88611 0.89116 0.89309 0.89571 0.90093 0.90253 0.90518 0.91923 0.92989 0.94214 0.94546 0.94776 0.95252 0.96141 0.96662 0.96813 0.97473 0.98008 0.99324 1.00317 1.00857 1.02415 1.04718 1.05120 1.07272 1.07651 1.08855 1.09104 1.09287 1.10198 1.11804 1.12765 1.13018 1.14542 1.14841 1.16322 1.21253 1.22075 1.22320 1.24448 1.25360 1.27841 1.28861 1.29853 1.30596 1.33582 1.36261 1.43036 1.43628 1.44659 1.51981 1.91432 1.92397 1.92464 5.10035 5.10677 5.13389 5.14456 5.16966 5.18955 5.21187 5.25809 5.33194 7.37784 7.47614 7.57478 22.25561 22.27916 22.29378 22.31841 22.47512 22.48819 22.48948 22.51841 22.52921 22.53289 22.55552 22.58516 22.59306 22.60434 22.60839 22.63030 22.63988 22.64192 22.64726 22.65380 22.65599 22.72274 22.74519 22.75586 22.75693 31.44853 31.54583 52.97748 52.98752 52.98785 191.61387 191.73990 191.84506</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="52">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="52">S S S F F F N N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="52">0.256546 0.249658 0.230102 -0.206280 -0.205335 -0.208061 -0.055006 -0.048517 -0.085270 -0.817726 -0.072980 0.531552 -0.824896 -0.337693 0.512522 -0.777925 0.506561 -0.496817 -0.412898 -0.340853 -0.511776 -0.393865 -0.519679 -0.390651 0.351383 -0.176271 0.348030 -0.177839 0.346975 -0.179017 -0.381109 -0.380152 -0.381802 0.288277 0.296035 0.282357 0.281555 0.296874 0.298828 0.278303 0.241329 0.275166 0.266808 0.242998 0.266107 0.243939 0.235399 0.237934 0.235139 0.259838 0.262386 0.259821</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 S S F F F N N C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">0.256546 0.249658 0.230102 -0.206280 -0.205335 -0.208061 -0.055006 -0.048517 -0.085270 -0.233415 -0.072980 0.531552 -0.260984 -0.337693 0.512522 -0.182223 0.506561 -0.218514 -0.171569 -0.065687 -0.244969 -0.150867 -0.253573 -0.146712 0.351383 0.059127 0.348030 0.060095 0.346975 0.056122 -0.121271 -0.117766 -0.121981</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">-1.64537161e+00 -5.92744544e-02 -6.04412078e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.55684718e+02 1.15730894e+00 3.43783937e+02 -6.07955790e+00 1.13364414e+01 2.26756064e+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">-6.4419 -4.8652 -2.4173 -0.0014 -0.0009 0.0004 3.6135 6.3430 10.0280</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="150">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="150">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="150">1.6797 5.7244 9.8490 12.3716 15.4912 16.5667 25.5961 34.5903 44.9205 51.0192 60.2412 71.9727 78.1452 94.5562 112.4380 146.1271 152.2964 160.4042 176.3087 221.4001 227.3453 227.7287 232.4347 247.9298 258.0007 272.9355 278.4880 284.9451 292.8561 355.3951 404.9605 413.5488 415.9591 421.5855 435.8598 441.1747 444.1942 462.1810 470.6636 500.4854 501.0305 501.4283 505.5267 531.3881 533.6440 537.9267 543.0793 553.9524 563.7583 565.8342 648.5516 655.8724 658.9308 699.5562 702.4203 702.6173 719.8880 725.3906 729.8806 731.1150 738.8400 769.6367 796.0202 796.5105 797.3217 854.0568 875.6533 880.2174 882.3876 882.9308 891.1366 894.7657 902.0485 903.4537 904.0106 935.0644 936.2001 936.6218 974.9968 975.8586 976.7650 988.0045 988.1797 988.3903 989.2538 1034.5557 1075.1022 1076.1892 1076.4261 1113.5779 1124.9981 1127.5666 1132.5633 1133.2595 1136.1798 1136.6376 1157.4815 1174.3732 1174.4417 1175.7166 1218.8633 1230.1142 1235.9604 1240.7637 1247.4718 1248.4542 1251.1814 1291.6705 1295.0430 1295.1620 1355.5983 1387.9636 1389.6776 1389.8783 1428.6529 1437.2215 1439.4555 1440.7290 1441.1031 1456.0263 1462.2969 1469.1540 1476.6845 1476.9548 1477.3169 1593.9687 1594.3123 1595.8013 1618.0748 1619.0331 1619.2879 3028.5447 3041.3289 3060.8676 3108.7890 3122.4632 3136.5893 3136.7384 3138.7540 3139.1382 3156.9748 3157.8708 3158.7845 3162.1301 3162.1956 3163.0189 3174.6731 3180.5040 3181.2254 3182.1602</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="150">8.3564 7.9824 7.4456 6.7439 6.6406 7.0155 5.9840 6.0269 5.9387 7.7986 6.8496 7.2697 6.9820 6.8500 8.9139 8.5390 7.4844 11.1269 5.9499 7.1526 5.6625 5.4337 4.7525 5.7613 5.8521 4.2835 4.6234 3.7517 3.4932 16.8053 9.2945 3.8827 3.7178 3.6145 3.8894 3.2455 3.1703 6.4279 11.9965 7.8450 8.8024 8.8381 7.8825 6.3486 5.7600 5.5791 6.3752 6.7765 6.8385 6.8917 4.8526 4.6335 4.4941 2.5172 2.5631 2.5624 7.8185 6.0553 4.9807 4.9212 6.5925 10.4660 1.4606 1.4588 1.4536 1.3780 1.6587 1.5443 1.5768 1.5628 1.5655 1.5410 1.4003 1.4232 1.4610 2.9801 2.9591 2.8252 1.3369 1.3360 1.3372 6.2925 6.2633 6.2509 9.4664 9.1474 1.5224 1.5497 1.5671 1.0744 1.1310 1.1200 2.4164 2.7707 1.8799 1.7476 3.4764 1.1255 1.1270 1.1298 2.3181 1.2134 1.1693 2.0313 3.7824 3.7915 2.7405 1.3551 1.3375 1.3383 2.2656 8.8673 8.7356 8.6456 4.0418 1.3155 2.1414 2.9221 2.9808 1.1192 1.1407 7.0021 2.6567 2.6641 2.6326 6.5527 6.5214 6.5041 7.0199 7.0853 7.0323 1.0566 1.0574 1.0584 1.1095 1.1098 1.0881 1.1054 1.0884 1.0908 1.0932 1.0935 1.0932 1.0934 1.0935 1.0934 1.0910 1.0979 1.0979 1.0980</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="150">0.0000 0.0002 0.0004 0.0006 0.0009 0.0011 0.0023 0.0042 0.0071 0.0120 0.0146 0.0222 0.0251 0.0361 0.0664 0.1074 0.1023 0.1687 0.1090 0.2066 0.1724 0.1660 0.1513 0.2087 0.2295 0.1880 0.2113 0.1795 0.1765 1.2506 0.8981 0.3912 0.3790 0.3785 0.4353 0.3722 0.3686 0.8090 1.5658 1.1578 1.3019 1.3093 1.1869 1.0562 0.9665 0.9512 1.1078 1.2252 1.2805 1.3000 1.2026 1.1744 1.1497 0.7258 0.7451 0.7453 2.3873 1.8773 1.5633 1.5499 2.1203 3.6526 0.5453 0.5453 0.5445 0.5922 0.7493 0.7050 0.7233 0.7178 0.7325 0.7269 0.6713 0.6845 0.7035 1.5352 1.5281 1.4603 0.7488 0.7496 0.7517 3.6190 3.6035 3.5979 5.4582 5.7684 1.0368 1.0575 1.0698 0.7850 0.8433 0.8390 1.8262 2.0965 1.4298 1.3302 2.7441 0.9145 0.9159 0.9201 2.0291 1.0818 1.0524 1.8425 3.4680 3.4818 2.5276 1.3320 1.3216 1.3226 2.4530 10.0647 9.9396 9.8401 4.8604 1.6010 2.6142 3.5736 3.6473 1.3979 1.4372 8.9045 3.4132 3.4240 3.3852 9.8091 9.7664 9.7587 10.8288 10.9425 10.8641 5.7100 5.7623 5.8423 6.3178 6.3750 6.3074 6.4081 6.3174 6.3329 6.4195 6.4246 6.4266 6.4415 6.4426 6.4449 6.4782 6.5437 6.5463 6.5508</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="150">0.1498 0.5075 0.4646 0.0106 1.3490 0.2345 0.4545 0.4603 0.1274 2.3181 0.2092 0.7116 0.3119 0.4013 1.7170 2.5106 1.6211 12.9071 3.8022 0.0792 0.0498 0.1366 0.4915 3.2369 4.6248 0.2589 2.6568 2.6997 1.1963 0.6051 5.2921 3.9364 2.3621 3.6483 5.8023 3.4608 9.2806 1.5011 0.1428 2.8519 3.5059 6.3261 5.0023 3.5060 0.3183 5.8654 1.1017 25.2460 32.6976 1.5549 8.6198 2.3373 0.8819 37.3273 49.4387 37.0614 3.3566 10.8516 15.1655 19.0208 8.7598 112.5697 47.6743 37.3271 44.6460 9.2152 1.6659 10.4572 25.0923 31.6441 5.0681 14.8580 0.4159 0.5641 1.0581 24.4759 14.0687 39.4081 0.6657 0.8112 0.7679 0.7085 0.9138 0.9138 19.0131 21.2226 9.5454 7.6598 8.6141 0.7170 5.7113 0.7290 37.4195 20.6966 51.8832 25.4318 138.2520 0.0250 0.3453 0.2419 32.9751 24.7197 8.4023 51.1872 49.6587 63.5932 39.6730 2.4015 1.5339 0.7960 20.7238 0.1395 0.3745 0.2736 19.9231 15.8129 24.1790 37.5780 36.4875 3.9436 11.7894 291.2990 11.7833 40.6090 30.2770 39.1523 56.8611 52.2618 22.8815 67.3947 10.5428 11.4205 10.3075 4.1041 4.5513 0.9616 5.7118 2.4049 6.3150 5.5137 11.9139 13.6997 12.5513 0.3141 0.6496 0.3321 7.4469 6.3776 5.7042 4.9281</array>
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                        y3="-4.08728"
                        z3="-0.215137"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.384977"
                        y3="3.032309"
                        z3="0.920781"/>
                  <atom elementType="C"
                        id="a21"
                        x3="6.330291"
                        y3="0.862351"
                        z3="1.355423"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.53877"
                        y3="2.153319"
                        z3="-0.714482"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.639747"
                        y3="0.650622"
                        z3="1.386954"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.868395"
                        y3="1.896169"
                        z3="-0.707251"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.01623"
                        y3="-4.535713"
                        z3="-1.086886"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.226511"
                        y3="-5.352108"
                        z3="-0.730247"/>
                  <atom elementType="C"
                        id="a27"
                        x3="7.633775"
                        y3="0.388645"
                        z3="1.141449"/>
                  <atom elementType="C"
                        id="a28"
                        x3="7.848664"
                        y3="1.656645"
                        z3="-0.898975"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-6.936185"
                        y3="0.153291"
                        z3="1.183766"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-7.170362"
                        y3="1.376006"
                        z3="-0.881533"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-1.09297"
                        y3="-5.593041"
                        z3="-1.174324"/>
                  <atom elementType="C"
                        id="a32"
                        x3="8.416776"
                        y3="0.761456"
                        z3="0.035605"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-7.724998"
                        y3="0.490787"
                        z3="0.070896"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.935451"
                        y3="-1.732856"
                        z3="1.031685"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.800107"
                        y3="-1.220287"
                        z3="0.982212"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.106993"
                        y3="2.369327"
                        z3="1.677702"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.226955"
                        y3="3.261136"
                        z3="0.110494"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.403319"
                        y3="2.182634"
                        z3="1.670395"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.556671"
                        y3="3.073839"
                        z3="0.130521"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.446321"
                        y3="-2.477988"
                        z3="-0.544217"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.617097"
                        y3="-3.910193"
                        z3="0.124805"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.23779"
                        y3="3.64143"
                        z3="1.227604"/>
                  <atom elementType="H"
                        id="a43"
                        x3="5.768175"
                        y3="0.532607"
                        z3="2.234867"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.109028"
                        y3="2.844317"
                        z3="-1.448077"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.073203"
                        y3="0.350579"
                        z3="2.274159"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.44901"
                        y3="2.580583"
                        z3="-1.452851"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.968965"
                        y3="-6.154764"
                        z3="-0.785905"/>
                  <atom elementType="H"
                        id="a48"
                        x3="8.432745"
                        y3="1.966733"
                        z3="-1.77133"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.759442"
                        y3="1.659399"
                        z3="-1.759775"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.403122"
                        y3="-6.561998"
                        z3="-1.575686"/>
                  <atom elementType="H"
                        id="a51"
                        x3="9.428912"
                        y3="0.364226"
                        z3="-0.081662"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-8.730642"
                        y3="0.075077"
                        z3="-0.038216"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a49" order="S"/>
                  <bond atomRefs2="a31 a50" order="S"/>
                  <bond atomRefs2="a32 a51" order="S"/>
                  <bond atomRefs2="a33 a52" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">481.47110959999964</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C25H19F3N2S3/c26-20-7-1-4-17(10-20)14-31-23-13-29-30-25(33-16-19-6-3-9-22(28)12-19)24(23)32-15-18-5-2-8-21(27)11-18/h1-13H,14-16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,26,30,22,19,24,32,31,33,21,18,23,20,13,10,16,15,12,17,27,25,29,11,9,14,5,4,6,8,7,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,29.2,30.2/rA:52SSSFFFN2N2C3CC3C3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1;s1;s2s9;s10;s2;s3s7s9;s13;s3;s16;s12;s12;s8s11;s15;s15;s17;s17;s4s18;s19;s5s21;s22;s6s23;s24;s25s26;s27s28;s29s30;s10;s10;s13;s13;s16;s16;s18;s19;s20;s21;s22;s23;s24;s26;s28;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
