<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000100948</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S" id="a1" x3="1.6596" y3="0.2239" z3="0.2265"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-1.7036"
                        y3="0.5339"
                        z3="-1.8547"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-0.4034"
                        y3="2.1305"
                        z3="-1.1666"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-0.8262"
                        y3="1.4519"
                        z3="1.4200"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-2.6010"
                        y3="1.8805"
                        z3="0.2440"/>
                  <atom elementType="F"
                        id="a6"
                        x3="0.8602"
                        y3="0.0675"
                        z3="-2.2289"/>
                  <atom elementType="F"
                        id="a7"
                        x3="-0.0739"
                        y3="-1.3589"
                        z3="-0.8851"/>
                  <atom elementType="F"
                        id="a8"
                        x3="-2.8518"
                        y3="-0.1505"
                        z3="2.1240"/>
                  <atom elementType="F"
                        id="a9"
                        x3="-1.2967"
                        y3="-1.2717"
                        z3="1.1041"/>
                  <atom elementType="F"
                        id="a10"
                        x3="-3.7070"
                        y3="-2.1363"
                        z3="0.5173"/>
                  <atom elementType="F"
                        id="a11"
                        x3="-2.6397"
                        y3="-1.3063"
                        z3="-1.1855"/>
                  <atom elementType="F"
                        id="a12"
                        x3="-4.1601"
                        y3="0.9280"
                        z3="-1.1477"/>
                  <atom elementType="F"
                        id="a13"
                        x3="-5.2510"
                        y3="-0.9439"
                        z3="-1.2914"/>
                  <atom elementType="F"
                        id="a14"
                        x3="-6.5166"
                        y3="0.9300"
                        z3="0.2302"/>
                  <atom elementType="F"
                        id="a15"
                        x3="-5.9012"
                        y3="-0.8298"
                        z3="1.3486"/>
                  <atom elementType="F"
                        id="a16"
                        x3="-4.8022"
                        y3="1.0400"
                        z3="1.5748"/>
                  <atom elementType="O"
                        id="a17"
                        x3="1.9140"
                        y3="1.6512"
                        z3="0.2742"/>
                  <atom elementType="O"
                        id="a18"
                        x3="1.3279"
                        y3="-0.4980"
                        z3="1.4399"/>
                  <atom elementType="O"
                        id="a19"
                        x3="5.7521"
                        y3="-0.0073"
                        z3="-0.2297"/>
                  <atom elementType="O"
                        id="a20"
                        x3="7.1540"
                        y3="1.7092"
                        z3="0.4249"/>
                  <atom elementType="N"
                        id="a21"
                        x3="2.9966"
                        y3="-0.5570"
                        z3="-0.5166"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.8291"
                        y3="0.8712"
                        z3="-0.8601"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.6187"
                        y3="0.9524"
                        z3="0.4406"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.3579"
                        y3="-0.0739"
                        z3="-0.9685"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.2750"
                        y3="-0.3392"
                        z3="0.9120"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.2919"
                        y3="-0.9608"
                        z3="-0.0374"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.7629"
                        y3="0.1646"
                        z3="-1.5611"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.5252"
                        y3="-0.1673"
                        z3="-0.4355"/>
                  <atom elementType="C"
                        id="a29"
                        x3="2.8972"
                        y3="-2.0109"
                        z3="-0.7927"/>
                  <atom elementType="C"
                        id="a30"
                        x3="4.9168"
                        y3="0.9136"
                        z3="-0.9199"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-5.4430"
                        y3="0.2548"
                        z3="0.6834"/>
                  <atom elementType="C"
                        id="a32"
                        x3="4.0111"
                        y3="-2.7453"
                        z3="-0.0745"/>
                  <atom elementType="C"
                        id="a33"
                        x3="6.8371"
                        y3="0.5306"
                        z3="0.3990"/>
                  <atom elementType="C"
                        id="a34"
                        x3="7.5775"
                        y3="-0.5687"
                        z3="1.0519"/>
                  <atom elementType="C"
                        id="a35"
                        x3="8.6924"
                        y3="-0.3079"
                        z3="1.7405"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.1168"
                        y3="0.8598"
                        z3="-2.1057"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.1663"
                        y3="-0.5371"
                        z3="-2.3001"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.9505"
                        y3="-2.4048"
                        z3="-0.4105"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.9059"
                        y3="-2.2244"
                        z3="-1.8665"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.4979"
                        y3="1.4213"
                        z3="-1.6984"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.5461"
                        y3="1.6636"
                        z3="-0.2125"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.9874"
                        y3="-2.4973"
                        z3="-0.5008"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.0315"
                        y3="-2.4946"
                        z3="0.9913"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.8744"
                        y3="-3.8272"
                        z3="-0.1691"/>
                  <atom elementType="H"
                        id="a45"
                        x3="7.2037"
                        y3="-1.5827"
                        z3="0.9644"/>
                  <atom elementType="H"
                        id="a46"
                        x3="9.2355"
                        y3="-1.1155"
                        z3="2.2201"/>
                  <atom elementType="H"
                        id="a47"
                        x3="9.0911"
                        y3="0.6949"
                        z3="1.8466"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a37" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a39" order="S"/>
                  <bond atomRefs2="a29 a38" order="S"/>
                  <bond atomRefs2="a30 a40" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a32 a43" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a42" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a35 a46" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
               </bondArray>
               <formula concise="C 14 H 12 F 15 N 1 O 4 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">563.1951479999999</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/C14H12F15NO4S/c1-3-7(31)34-6-5-30(4-2)35(32,33)14(28,29)12(23,24)10(19,20)8(15,16)9(17,18)11(21,22)13(25,26)27/h3H,1,4-6H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,32,34,29,27,30,33,25,26,23,28,22,31,24,8,9,10,11,4,5,12,13,2,3,14,15,16,6,7,21,20,17,18,19,1/E:(15,16)(17,18)(19,20)(21,22)(23,24)(25,26,27)(28,29)(32,33)/CRV:1.3,3.3,7.3,31.1,32.1,33.1/rA:47SFFFFFFFFFFFFFFFO1O1OO1NCCCCCCCCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;s1;s1;;;s1;s2s3;s4s5s22;s1s6s7s22;s8s9s23;s10s11s25;s21;s12s13s26;s21;s19s27;s14s15s16s28;s29;s19s20;s33;s34;s27;s27;s29;s29;s30;s30;s32;s32;s32;s34;s35;s35;/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-14904.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=000100948.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000100948</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">32 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 16 16 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 19 19 20 21 21 22 22 23 25 26 27 27 27 28 29 29 29 30 30 32 32 32 33 34 34 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">17 18 21 24 22 22 23 23 24 24 25 25 26 26 28 28 31 31 31 30 33 33 27 29 23 24 25 26 28 30 36 37 31 32 38 39 40 41 42 43 44 34 35 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.4506 1.4503 1.7174 1.792 1.3667 1.3642 1.3553 1.3656 1.3642 1.3582 1.3555 1.3651 1.3645 1.3649 1.3565 1.3647 1.3468 1.3523 1.3497 1.422 1.3645 1.2207 1.4829 1.4832 1.5238 1.5212 1.5235 1.5238 1.5196 1.5178 1.0942 1.096 1.5075 1.5152 1.0943 1.0949 1.0961 1.0956 1.0938 1.0951 1.0946 1.4775 1.3361 1.0842 1.085 1.0844</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="85">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">17 17 17 18 18 21 30 1 1 27 2 2 2 3 3 23 4 4 4 5 5 22 1 1 1 6 6 7 8 8 8 9 9 23 10 10 10 11 11 25 21 21 21 30 30 36 12 12 12 13 13 26 21 21 21 32 32 38 19 19 19 27 27 40 14 14 14 15 15 16 29 29 29 42 42 43 19 19 20 33 33 35 34 34 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 1 1 1 1 1 19 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 34 34 34 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">18 21 24 21 24 24 33 27 29 29 3 23 24 23 24 24 5 22 25 22 25 25 6 7 22 7 22 22 9 23 26 23 26 26 11 25 28 25 28 28 30 36 37 36 37 37 13 26 31 26 31 31 32 38 39 38 39 39 27 40 41 40 41 41 15 16 28 16 28 28 42 43 44 43 44 44 20 34 34 35 45 45 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="85">120.1559 108.9711 108.2308 108.2834 108.0031 101.6187 115.8125 119.0652 118.2991 112.3658 105.3075 107.6255 107.1044 107.7158 108.3016 119.8871 105.9126 109.4809 109.9224 106.6224 108.1098 116.2417 109.3566 110.3179 114.5862 105.7756 106.7842 109.5948 105.9162 109.996 109.2643 108.2963 106.6952 116.138 105.62 107.5279 108.0265 107.9674 107.4356 119.4619 109.5998 110.7693 110.7069 110.2206 108.7218 106.7684 105.8629 109.9211 109.1148 107.3848 107.5203 116.4805 109.7307 110.231 111.9122 107.2158 111.3779 106.2144 109.3929 109.4671 109.1887 109.3641 110.6928 108.7161 107.3082 108.0013 112.0825 107.6124 110.2927 111.3483 111.1948 111.3491 110.2602 108.1067 107.5711 108.2231 126.6416 107.9857 125.3726 120.0445 119.1705 120.785 120.0139 122.5306 117.4556</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="112">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="112">17 17 18 18 24 24 17 17 17 18 18 18 21 21 21 33 33 33 30 30 1 1 1 29 29 29 1 1 1 27 27 27 2 2 2 3 3 3 24 24 24 2 2 2 3 3 3 23 23 23 4 4 4 5 5 5 22 22 22 8 8 8 9 9 9 23 23 23 10 10 10 11 11 11 25 25 25 21 21 21 36 36 36 37 37 37 12 12 12 13 13 13 26 26 26 21 21 21 38 38 38 39 39 39 19 19 20 20 33 33 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="112">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 33 33 33 33 34 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="112">21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 30 30 30 33 33 27 27 27 27 27 27 29 29 29 29 29 29 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 34 34 34 34 35 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="112">27 29 27 29 27 29 6 7 22 6 7 22 6 7 22 27 40 41 20 34 30 36 37 30 36 37 32 38 39 32 38 39 4 5 25 4 5 25 4 5 25 1 6 7 1 6 7 1 6 7 8 9 26 8 9 26 8 9 26 10 11 28 10 11 28 10 11 28 12 13 31 12 13 31 12 13 31 19 40 41 19 40 41 19 40 41 14 15 16 14 15 16 14 15 16 42 43 44 42 43 44 42 43 44 35 45 35 45 46 47 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="112">-31.5756 -174.1072 -163.8769 53.5915 82.5298 -60.0019 74.4734 -169.5913 -45.3496 -153.9843 -38.0491 86.1927 -40.1817 75.7535 -160.0047 -179.9968 60.1846 -58.7212 0.0019 -179.9122 91.5112 -30.3213 -148.5651 -123.8823 114.2852 -3.9587 -121.0549 -3.1967 114.7733 94.0424 -148.0993 -30.1293 -172.1497 -58.0009 62.5856 -59.0531 55.0957 175.6822 65.2665 179.4154 -59.9981 178.4124 57.1662 -56.9629 65.2891 -55.9571 -170.0862 -58.7502 -179.9963 65.8746 50.23 -65.0905 174.9559 -64.9431 179.7364 59.7829 175.27 59.9496 -60.004 -58.3468 -171.879 65.0983 55.7389 -57.7933 179.184 176.5533 63.0211 -60.0016 -172.0696 -57.3538 63.2033 -58.5541 56.1617 176.7188 64.7284 179.4442 -59.9986 58.4583 178.3401 -61.9026 -179.381 -59.4991 60.2582 -62.6718 57.2101 176.9674 55.9674 175.4609 -65.14 -58.4114 61.0821 -179.5188 -178.8963 -59.4028 59.9963 -67.8019 52.8262 172.9705 172.4798 -66.8922 53.2522 56.6804 177.3084 -62.5472 179.918 -0.1294 0.0025 179.9551 179.975 -0.0177 0.0232 -179.9695</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="112">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">253</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">282</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">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 28441 NPrTT= 149010 LenC2= 20619 LenP2D= 61116.</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= 382 RedAO= T EigKep= 1.72D-03 NBF= 382</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 382 1.00D-06 EigRej= -1.00D+00 NBFU= 382</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 21 out of a maximum of 253</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="135">0.00148 0.00185 0.00294 0.00517 0.00563 0.00568 0.00579 0.00598 0.00695 0.00997 0.01062 0.01078 0.01121 0.01390 0.02051 0.02098 0.02159 0.02913 0.02935 0.04270 0.04352 0.04423 0.04573 0.04767 0.04913 0.05190 0.05444 0.05507 0.05608 0.05661 0.05698 0.05725 0.05870 0.05896 0.06629 0.06976 0.07073 0.07332 0.07938 0.08093 0.08517 0.08779 0.09169 0.09193 0.09257 0.09449 0.10317 0.11282 0.11759 0.12664 0.12939 0.13636 0.14624 0.14812 0.15394 0.15487 0.15636 0.15885 0.15912 0.15968 0.15997 0.16007 0.16086 0.16116 0.16964 0.18769 0.19389 0.20289 0.20474 0.20637 0.21101 0.21320 0.21546 0.21766 0.21891 0.21998 0.22015 0.23901 0.24742 0.24996 0.25010 0.25031 0.25058 0.25203 0.25403 0.26183 0.28177 0.28748 0.29184 0.30091 0.30104 0.30367 0.30556 0.30871 0.31125 0.31952 0.33991 0.34116 0.34127 0.34195 0.34218 0.34245 0.34271 0.34332 0.34344 0.34470 0.34791 0.35046 0.35409 0.35480 0.35607 0.37200 0.41395 0.44367 0.48294 0.50270 0.51312 0.51838 0.51899 0.52037 0.52112 0.52156 0.52302 0.52718 0.53342 0.53946 0.54034 0.54539 0.55050 0.55244 0.55658 0.58274 0.67955 0.94970 0.95762</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.00361817D-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">0.00074471 0.00000023</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000021 0.00000018</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="243">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 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 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</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">0.000037 0.000008 0.002700 0.000745</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">-4.519516e-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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 19 19 20 21 21 22 22 23 25 26 27 27 27 28 29 29 29 30 30 32 32 32 33 34 34 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">17 18 21 24 22 22 23 23 24 24 25 25 26 26 28 28 31 31 31 30 33 33 27 29 23 24 25 26 28 30 36 37 31 32 38 39 40 41 42 43 44 34 35 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.6167 1.6136 1.8149 2.1864 1.4281 1.4163 1.416 1.4139 1.4149 1.3989 1.419 1.4113 1.415 1.4149 1.4112 1.4146 1.3986 1.3976 1.3973 1.485 1.4082 1.2536 1.4876 1.4903 1.5781 1.5471 1.5821 1.5788 1.5806 1.5294 1.1067 1.1055 1.5758 1.5398 1.1053 1.1096 1.1062 1.1031 1.1018 1.1023 1.1056 1.4846 1.3582 1.0949 1.0948 1.0963</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="85">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">17 17 17 18 18 21 30 1 1 27 2 2 2 3 3 23 4 4 4 5 5 22 1 1 1 6 6 7 8 8 8 9 9 23 10 10 10 11 11 25 21 21 21 30 30 36 12 12 12 13 13 26 21 21 21 32 32 38 19 19 19 27 27 40 14 14 14 15 15 16 29 29 29 42 42 43 19 19 20 33 33 35 34 34 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 1 1 1 1 1 19 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 34 34 34 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="85">18 21 24 21 24 24 33 27 29 29 3 23 24 23 24 24 5 22 25 22 25 25 6 7 22 7 22 22 9 23 26 23 26 26 11 25 28 25 28 28 30 36 37 36 37 37 13 26 31 26 31 31 32 38 39 38 39 39 27 40 41 40 41 41 15 16 28 16 28 28 42 43 44 43 44 44 20 34 34 35 45 45 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="85">123.9831 106.7111 108.3307 108.5716 103.7994 103.7243 115.4531 114.4031 114.84 121.2277 106.6922 107.9263 109.7 106.0571 106.5738 119.1911 107.8739 106.6503 105.3831 106.5772 107.4218 122.2676 102.073 105.7328 119.4589 108.0777 108.2021 112.3978 107.5161 105.9971 106.5569 107.3905 106.3994 122.2543 107.3712 105.811 106.9248 107.8969 106.6134 121.5261 113.353 110.2544 107.9899 107.1816 110.3888 107.5312 107.8084 109.1375 107.8951 105.5044 106.7699 119.2079 110.8264 107.5568 110.1099 109.1631 110.8324 108.253 107.8833 108.7203 109.708 110.335 111.6096 108.5429 108.3918 108.0184 108.7433 108.8721 111.4663 111.2461 111.5549 110.4683 108.8248 108.0158 108.9386 108.9924 122.7515 109.9721 127.2763 121.0303 116.6686 122.3007 121.5381 120.3938 118.068</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="111">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">17 17 18 18 24 24 17 17 17 18 18 18 21 21 21 33 33 33 30 30 1 1 1 29 29 29 1 1 1 27 27 27 2 2 2 3 3 3 24 24 24 2 2 2 3 3 3 23 23 23 4 4 4 5 5 5 22 22 22 8 8 8 9 9 9 23 23 23 10 10 10 11 11 11 25 25 25 21 21 21 36 36 36 37 37 37 12 12 12 13 13 13 26 26 26 21 21 21 38 38 38 39 39 39 19 19 20 20 33 33 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 19 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 33 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 30 30 30 33 33 27 27 27 27 27 27 29 29 29 29 29 29 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 34 34 34 34 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="111">27 29 27 29 27 29 6 7 22 6 7 22 6 7 22 27 40 41 20 34 30 36 37 30 36 37 32 38 39 32 38 39 4 5 25 4 5 25 4 5 25 1 6 7 1 6 7 1 6 7 8 9 26 8 9 26 8 9 26 10 11 28 10 11 28 10 11 28 12 13 31 12 13 31 12 13 31 19 40 41 19 40 41 19 40 41 14 15 16 14 15 16 14 15 16 42 43 44 42 43 44 42 43 44 35 45 35 45 46 47 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="111">-30.9254 -177.7875 -166.6938 46.4441 83.3637 -63.4984 86.0858 -160.9642 -33.1022 -140.4658 -27.5157 100.3462 -27.039 85.9111 -146.2269 174.5845 54.9218 -63.6369 -1.0718 179.0773 98.7111 -21.4407 -138.6607 -116.749 123.0992 5.8792 -139.5062 -20.2499 97.5048 76.0969 -164.6468 -46.8921 -174.2816 -59.2401 64.6354 -60.2493 54.7922 178.6678 59.8045 174.846 -61.2784 174.8521 58.8378 -60.4253 59.7095 -56.3049 -175.5679 -60.0816 -176.0959 64.641 58.5436 -56.1577 -179.3524 -56.2889 -170.9902 65.8151 -179.7771 65.5217 -57.6731 -61.041 -175.7196 60.8743 53.466 -61.2125 175.3813 177.1169 62.4383 -60.9679 -172.2907 -56.6825 63.1938 -57.6791 57.9291 177.8054 66.3248 -178.067 -58.1908 73.2856 -168.0786 -47.3084 -164.8308 -46.195 74.5752 -48.0043 70.6316 -168.5983 68.2506 -172.3135 -50.5913 -47.405 72.0309 -166.2469 -166.6355 -47.1995 74.5226 -59.0777 61.0803 -179.2993 -177.363 -57.2051 62.4153 63.4924 -176.3496 -56.7292 179.8009 -0.4179 -0.0415 179.7396 179.8254 -0.0669 0.0568</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="1.6596" y3="0.2239" z3="0.2265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-1.7036"
                                 y3="0.5339"
                                 z3="-1.8547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-0.4034"
                                 y3="2.1305"
                                 z3="-1.1666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-0.8262"
                                 y3="1.4519"
                                 z3="1.4200">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-2.6010"
                                 y3="1.8805"
                                 z3="0.2440">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="0.8602"
                                 y3="0.0675"
                                 z3="-2.2289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="-0.0739"
                                 y3="-1.3589"
                                 z3="-0.8851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a8"
                                 x3="-2.8518"
                                 y3="-0.1505"
                                 z3="2.1240">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a9"
                                 x3="-1.2967"
                                 y3="-1.2717"
                                 z3="1.1041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a10"
                                 x3="-3.7070"
                                 y3="-2.1363"
                                 z3="0.5173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a11"
                                 x3="-2.6397"
                                 y3="-1.3063"
                                 z3="-1.1855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a12"
                                 x3="-4.1601"
                                 y3="0.9280"
                                 z3="-1.1477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a13"
                                 x3="-5.2510"
                                 y3="-0.9439"
                                 z3="-1.2914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a14"
                                 x3="-6.5166"
                                 y3="0.9300"
                                 z3="0.2302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a15"
                                 x3="-5.9012"
                                 y3="-0.8298"
                                 z3="1.3486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a16"
                                 x3="-4.8022"
                                 y3="1.0400"
                                 z3="1.5748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.9140"
                                 y3="1.6512"
                                 z3="0.2742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.3279"
                                 y3="-0.4980"
                                 z3="1.4399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a19"
                                 x3="5.7521"
                                 y3="-0.0073"
                                 z3="-0.2297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a20"
                                 x3="7.1540"
                                 y3="1.7092"
                                 z3="0.4249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a21"
                                 x3="2.9966"
                                 y3="-0.5570"
                                 z3="-0.5166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.8291"
                                 y3="0.8712"
                                 z3="-0.8601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.6187"
                                 y3="0.9524"
                                 z3="0.4406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.3579"
                                 y3="-0.0739"
                                 z3="-0.9685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.2750"
                                 y3="-0.3392"
                                 z3="0.9120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.2919"
                                 y3="-0.9608"
                                 z3="-0.0374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.7629"
                                 y3="0.1646"
                                 z3="-1.5611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.5252"
                                 y3="-0.1673"
                                 z3="-0.4355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.8972"
                                 y3="-2.0109"
                                 z3="-0.7927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.9168"
                                 y3="0.9136"
                                 z3="-0.9199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.4430"
                                 y3="0.2548"
                                 z3="0.6834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="4.0111"
                                 y3="-2.7453"
                                 z3="-0.0745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="6.8371"
                                 y3="0.5306"
                                 z3="0.3990">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="7.5775"
                                 y3="-0.5687"
                                 z3="1.0519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="8.6924"
                                 y3="-0.3079"
                                 z3="1.7405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.1168"
                                 y3="0.8598"
                                 z3="-2.1057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.1663"
                                 y3="-0.5371"
                                 z3="-2.3001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.9505"
                                 y3="-2.4048"
                                 z3="-0.4105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.9059"
                                 y3="-2.2244"
                                 z3="-1.8665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.4979"
                                 y3="1.4213"
                                 z3="-1.6984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.5461"
                                 y3="1.6636"
                                 z3="-0.2125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.9874"
                                 y3="-2.4973"
                                 z3="-0.5008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.0315"
                                 y3="-2.4946"
                                 z3="0.9913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.8744"
                                 y3="-3.8272"
                                 z3="-0.1691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.2037"
                                 y3="-1.5827"
                                 z3="0.9644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="9.2355"
                                 y3="-1.1155"
                                 z3="2.2201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="9.0911"
                                 y3="0.6949"
                                 z3="1.8466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a37" order="S"/>
                           <bond atomRefs2="a27 a36" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a39" order="S"/>
                           <bond atomRefs2="a29 a38" order="S"/>
                           <bond atomRefs2="a30 a40" order="S"/>
                           <bond atomRefs2="a30 a41" order="S"/>
                           <bond atomRefs2="a32 a43" order="S"/>
                           <bond atomRefs2="a32 a44" order="S"/>
                           <bond atomRefs2="a32 a42" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a34 a45" order="S"/>
                           <bond atomRefs2="a35 a46" order="S"/>
                           <bond atomRefs2="a35 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 12 F 15 N 1 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">563.1951479999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12F15NO4S/c1-3-7(31)34-6-5-30(4-2)35(32,33)14(28,29)12(23,24)10(19,20)8(15,16)9(17,18)11(21,22)13(25,26)27/h3H,1,4-6H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,32,34,29,27,30,33,25,26,23,28,22,31,24,8,9,10,11,4,5,12,13,2,3,14,15,16,6,7,21,20,17,18,19,1/E:(15,16)(17,18)(19,20)(21,22)(23,24)(25,26,27)(28,29)(32,33)/CRV:1.3,3.3,7.3,31.1,32.1,33.1/rA:47SFFFFFFFFFFFFFFFO1O1OO1NCCCCCCCCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;s1;s1;;;s1;s2s3;s4s5s22;s1s6s7s22;s8s9s23;s10s11s25;s21;s12s13s26;s21;s19s27;s14s15s16s28;s29;s19s20;s33;s34;s27;s27;s29;s29;s30;s30;s32;s32;s32;s34;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 3.967191 0.000000 3.135573 2.170975 0.000000 3.018547 3.512295 2.707352 0.000000 4.571361 2.650132 2.623307 2.171771 0.000000 2.586985 2.632608 2.642184 4.251468 4.624079 0.000000 2.597293 2.679317 3.516209 3.712147 4.260847 2.170935 0.000000 4.908504 4.197240 4.693152 2.677005 2.778896 5.724876 4.269853 0.000000 3.427347 3.490022 4.186768 2.781935 3.518144 4.189817 2.336613 2.171548 0.000000 5.869881 4.095115 5.652864 4.689249 4.175238 5.766946 3.971208 2.693743 2.627054 0.000000 4.776948 2.170357 4.100365 4.205363 3.492945 3.901962 2.583861 3.511930 2.654640 2.174295 0.000000 6.021054 2.586418 3.944510 4.240571 2.296710 5.207002 4.689979 3.684947 4.255390 3.516740 2.702803 0.000000 7.171065 3.883973 5.741667 5.715803 4.166196 6.264870 5.209575 4.248600 4.634907 2.660291 2.638453 2.171341 0.000000 8.206634 5.260102 6.384627 5.836836 4.029338 7.823571 6.927578 4.264354 5.732237 4.168750 4.694209 2.729781 2.725530 0.000000 7.715898 5.453499 6.731672 5.564789 4.411030 7.701960 6.263129 3.218934 4.632114 2.685613 4.157655 3.514656 2.721283 2.174036 0.000000 6.651225 4.649616 5.296594 4.000275 2.706058 6.890331 5.844882 2.350100 4.225405 3.522308 4.219098 2.799436 3.514596 2.181563 2.180624 0.000000 1.450579 4.343686 2.770555 2.976789 4.520920 3.143900 3.788987 5.420400 4.420483 6.782322 5.622607 6.280088 7.779645 8.461506 8.269646 6.868222 0.000000 1.450346 4.594475 4.086594 2.905624 4.745913 3.741474 2.848125 4.249546 2.756791 5.374517 4.825756 6.232760 7.137279 8.064660 7.237286 6.321532 2.514245 0.000000 4.124334 7.649901 6.583172 6.937204 8.576856 5.285176 6.016531 8.921183 7.284457 9.724465 8.545365 9.998461 11.093811 12.313043 11.788424 10.758546 4.211360 4.754145 0.000000 5.695078 9.221442 7.734640 8.046118 9.758181 7.024938 7.960645 10.318016 8.986735 11.522054 10.373196 11.449550 12.801119 13.694173 13.331841 12.029997 5.242487 6.312321 2.310887 0.000000 1.717432 5.007240 4.382369 4.732853 6.152483 2.808234 3.194809 6.429758 4.644340 6.964294 5.725099 7.336339 8.292944 9.657632 9.095286 8.230774 2.583319 2.572146 2.824405 4.827635 0.000000 2.791653 1.366657 1.364184 2.352887 2.318912 2.318034 2.354633 3.747004 2.944274 4.384586 2.850555 3.343875 4.799355 5.791361 5.787742 4.662913 3.069142 3.437638 6.669435 8.129167 4.098015 0.000000 3.365086 2.334685 2.334088 1.355279 1.365626 3.748896 3.079934 2.360246 2.343190 3.729202 2.964518 2.997000 4.448526 4.902468 4.726575 3.380644 3.604994 3.432887 7.463178 8.805297 4.949294 1.523772 0.000000 1.791963 2.324770 2.340556 3.071659 3.747656 1.364151 1.358172 4.457757 2.909999 4.794216 3.248308 4.631224 5.685149 7.050067 6.716894 5.859674 2.634715 2.630808 5.444966 7.162959 2.720356 1.521162 2.635489 0.000000 4.033369 2.956929 3.731338 2.359052 2.340848 4.456471 3.018973 1.355452 1.365112 2.331519 2.338332 3.066229 3.751961 4.479608 3.685191 2.954359 4.681474 3.644830 8.114676 9.661224 5.466086 2.587669 1.523541 3.246356 0.000000 5.098089 2.838909 4.378888 3.744972 2.937604 4.806247 3.351508 2.349877 2.319591 1.364478 1.364869 2.356714 2.326129 3.747723 2.957466 2.980503 5.832755 4.872284 9.096157 10.791638 6.319646 3.177805 2.586197 3.869700 1.523756 0.000000 2.760960 5.486821 4.623683 5.621738 6.833880 2.980109 4.183188 7.578490 5.896253 8.087849 6.580115 7.970421 9.085808 10.462443 10.141500 9.163031 2.999456 3.921003 2.399811 4.222505 1.482870 4.698633 5.795606 3.464402 6.544179 7.304683 0.000000 6.232418 3.235311 4.775314 4.443792 2.890977 5.681016 4.629916 3.058037 3.743432 2.335431 2.327000 1.356543 1.364719 2.369155 2.348467 2.361273 6.728589 6.155101 10.280605 11.860238 7.532325 3.862632 3.235587 4.912991 2.628442 1.519590 8.370767 0.000000 2.750410 5.363880 5.308951 5.545334 6.815273 3.245271 3.043202 6.709637 4.661873 6.734039 5.595357 7.653015 8.232882 9.915384 9.131922 8.613583 3.939027 3.120268 3.532964 5.782909 1.483218 4.711301 5.540355 3.198581 5.696686 6.322827 2.464280 7.656270 0.000000 3.521260 6.696844 5.463171 6.224705 7.668564 4.345730 5.483845 8.411230 6.890551 9.259447 7.880304 9.079769 10.342750 11.491111 11.189936 10.034863 3.314625 4.521225 1.422026 2.728833 2.452037 5.746368 6.675719 4.664878 7.526444 8.466105 1.517769 9.516005 3.556355 0.000000 7.117348 4.528020 5.686679 4.826020 3.303473 6.945999 5.821637 2.992309 4.438355 2.959501 3.713262 2.334943 2.318099 1.346812 1.352330 1.349725 7.499522 6.854494 11.235333 12.683316 8.563052 4.904122 3.894980 6.040468 3.231303 2.573804 9.475997 1.507469 8.767622 10.503811 0.000000 3.799513 6.824959 6.667377 6.576434 8.075849 4.741461 4.389351 7.659359 5.633235 7.764675 6.894794 9.022937 9.513800 11.154960 10.195491 9.732571 4.883506 3.813571 3.248355 5.474467 2.452207 6.092928 6.755217 4.613186 6.802761 7.517954 3.277057 8.924395 1.515232 3.862971 9.947614 0.000000 5.189444 8.833048 7.578629 7.785718 9.535407 6.545506 7.278808 9.864801 8.360870 10.876782 9.782361 11.112543 12.294461 13.360738 12.845883 11.709624 5.050568 5.700243 1.364487 1.220735 4.095197 7.776372 8.466416 6.649474 9.167883 10.247505 3.664240 11.414259 4.837580 2.360877 12.286489 4.352241 0.000000 6.027524 9.787894 8.712186 8.651040 10.500150 7.502701 7.932232 10.492597 8.902155 11.405398 10.485284 12.035348 13.046158 14.197357 13.484493 12.494731 6.132537 6.262032 2.299946 2.400273 4.842001 8.740708 9.341174 7.513286 9.856166 10.930882 4.681524 12.200362 5.233326 3.628296 13.051719 4.327306 1.477475 0.000000 7.213549 11.032267 9.855486 9.685214 11.600409 8.788653 9.211210 11.551641 10.055647 12.593029 11.746266 13.230869 14.283393 15.333854 14.608187 13.562762 7.206581 7.373083 3.552100 2.857651 6.131777 9.940441 10.468853 8.766831 10.998693 12.133040 5.951789 13.396257 6.549935 4.777546 14.186036 5.581193 2.438205 1.336110 0.000000 2.822580 4.837920 3.858548 5.322442 6.265473 2.394820 4.073458 7.384799 5.858762 7.900696 6.219007 7.340006 8.598633 9.912807 9.803635 8.734364 2.781540 4.197030 3.349036 4.839876 2.132372 4.137847 5.377470 3.126747 6.294094 6.975950 1.094229 7.889529 3.164350 2.156158 9.023042 4.233473 4.496946 5.648796 6.873434 0.000000 3.639557 5.983406 5.411383 6.536078 7.623227 3.361682 4.544984 8.305170 6.478625 8.513756 6.939426 8.532496 9.479900 11.076062 10.712294 9.896266 4.060607 4.695279 2.661204 4.625780 2.132948 5.386180 6.572387 4.060988 7.200493 7.805388 1.096009 8.896947 2.460682 2.138395 10.092920 3.139033 3.944401 4.782592 6.071619 1.758002 0.000000 2.720378 4.906538 5.165412 5.092635 6.285564 3.256931 2.327520 5.879425 3.757956 5.739356 4.783018 6.999318 7.400798 9.122673 8.199040 7.836263 4.113549 2.729010 4.498095 6.685754 2.126017 4.319779 4.973364 2.877644 4.885751 5.450422 3.348207 6.851403 1.094292 4.479978 7.933091 2.115398 5.757666 6.096967 7.380854 3.858960 3.459575 0.000000 3.453706 5.371764 5.514207 6.184241 7.185427 3.093385 3.254450 7.305906 5.233923 7.029987 5.662186 7.770628 8.276801 10.155289 9.478755 9.050616 4.537261 4.050040 3.961755 6.226562 2.147249 4.954372 5.990557 3.453022 6.173797 6.584453 2.556372 7.842236 1.094854 3.845363 9.074831 2.168886 5.308187 5.751717 7.082867 3.100643 2.150255 1.750791 0.000000 4.457752 7.257652 5.967505 7.051212 8.341221 4.860295 6.279803 9.316587 7.827697 10.114150 8.597872 9.686257 11.013568 12.178222 12.012125 10.814402 4.097358 5.560714 2.064605 2.708128 3.401003 6.405957 7.445884 5.402590 8.386389 9.257100 2.146712 10.226490 4.400447 1.096129 11.257752 4.712556 2.643083 3.981079 5.002099 2.480083 2.443467 5.374177 4.476366 0.000000 3.255355 6.559862 5.062198 5.618850 7.164948 4.494359 5.561681 7.967378 6.669913 9.115125 7.835991 8.787128 10.195403 11.095832 10.853578 9.538031 2.676748 4.214232 2.060737 2.685051 2.724792 5.471751 6.239960 4.596897 7.197438 8.267550 2.163129 9.256911 4.069085 1.095597 10.127659 4.443385 2.627984 3.971304 4.989271 2.504636 3.057025 4.829930 4.532385 1.781160 0.000000 4.359833 7.469317 7.135863 7.285849 8.792251 5.157355 5.201961 8.593608 6.600584 8.761246 7.749835 9.789173 10.385708 12.025920 11.169711 10.613994 5.220772 4.599506 2.618847 4.821381 2.779982 6.731089 7.511805 5.246321 7.706871 8.433409 3.115983 9.794015 2.165809 3.437276 10.852172 1.093800 3.660493 3.583154 4.852208 4.164729 2.784613 3.039650 2.504447 4.129199 4.194157 0.000000 3.687963 7.082577 6.761392 6.273428 7.980602 5.195304 4.654568 7.359187 5.467899 7.761278 7.117262 9.131912 9.684018 11.116185 10.077587 9.532477 4.710169 3.390738 3.261590 5.267139 2.664409 6.195299 6.641524 4.816217 6.665132 7.552679 3.695705 8.981603 2.168700 4.006528 9.870165 1.095078 4.168219 4.035701 5.202590 4.656188 3.831878 2.510711 3.083343 4.971829 4.359424 1.772037 0.000000 4.633924 7.278360 7.401944 7.244983 8.641718 5.338246 4.711076 8.001137 5.906936 7.797943 7.058435 9.387373 9.635658 11.435177 10.336836 10.100208 5.835456 4.489668 4.256885 6.462224 3.403748 6.683963 7.306877 5.205005 7.151926 7.719420 4.229014 9.166194 2.154702 4.911770 10.208008 1.094597 5.300071 5.081497 6.264596 5.127606 3.930792 2.404763 2.527474 5.702742 5.531903 1.765624 1.773987 0.000000 5.877529 9.579526 8.729088 8.596259 10.423285 7.291112 7.512270 10.222962 8.507234 10.933881 10.079236 11.827956 12.673447 13.967797 13.132131 12.304177 6.238222 5.993972 2.452530 3.336186 4.576583 8.595132 9.194337 7.271696 9.560062 10.561628 4.611975 11.896645 4.670835 3.874534 12.782581 3.552977 2.218132 1.084241 2.108002 5.665163 4.579961 5.492022 5.186218 4.361682 4.357338 2.809856 3.300778 4.172151 0.000000 7.947496 11.789335 10.719825 10.414870 12.368659 9.557130 9.816641 12.126140 10.592313 13.093887 12.355359 13.962810 14.907004 16.008511 15.164459 14.216878 8.065080 7.969953 4.400421 3.941360 6.835592 10.711246 11.191805 9.490199 11.610572 12.730121 6.773882 14.046642 7.074797 5.712094 14.822197 5.934290 3.431963 2.100630 1.084985 7.749377 6.816417 7.851979 7.615366 5.979937 5.969205 5.230585 5.522090 6.465523 2.433777 0.000000 7.620614 11.412760 10.064087 9.955294 11.860825 9.206033 9.781488 11.975997 10.598359 13.174752 12.280476 13.587291 14.772560 15.692939 15.077857 13.900243 7.409299 7.864839 3.994124 2.608140 6.655441 10.284341 10.804766 9.207857 11.451247 12.634456 6.346917 13.833112 7.256146 5.012597 14.587213 6.428997 2.683851 2.125845 1.084355 7.165203 6.554891 8.104987 7.782424 5.099585 5.082843 5.704453 6.041854 7.192106 3.086749 1.854158 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3289369 0.0504556 0.0500645</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="382">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</array>
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                            delimiter="|"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.1131 -3.7684 -3.1142</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.3258</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-199.6736 -211.8286 -206.4396</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-21.0842 -6.8278 -0.6947</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.3070 -5.8480 -0.4590 -21.0842 -6.8278 -0.6947</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-23.7546 -18.3609 -13.4794 -51.1635 -120.2037 30.9498 -4.7376 6.2106 -6.5177 -16.5824</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-20158.9593 -1825.2148 -1572.0203 -870.1810 506.2372 -76.8472 -0.1009 -68.5859 5.1210 -3963.0899 -3540.8494 -558.1660 -122.2261 -22.0218 15.7965</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="1.696137"
                                 y3="-0.034945"
                                 z3="0.69579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-1.800152"
                                 y3="0.458081"
                                 z3="-2.07849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-0.382994"
                                 y3="2.006308"
                                 z3="-1.18281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-1.129327"
                                 y3="1.375862"
                                 z3="1.376336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-2.807003"
                                 y3="2.029778"
                                 z3="-0.03476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="0.918526"
                                 y3="-0.215668"
                                 z3="-2.031637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
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                                 x3="-0.311567"
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                                 z3="-0.69738">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
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                           <atom elementType="F"
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                                 y3="-1.977863"
                                 z3="0.829582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
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                                 x3="-3.203192"
                                 y3="-1.632047"
                                 z3="-1.048605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a12"
                                 x3="-4.625613"
                                 y3="0.66519"
                                 z3="-1.660017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a13"
                                 x3="-5.861861"
                                 y3="-1.22843"
                                 z3="-1.344497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a14"
                                 x3="-7.264099"
                                 y3="0.881584"
                                 z3="-0.530072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a15"
                                 x3="-6.53438"
                                 y3="-0.193977"
                                 z3="1.32834">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 z3="0.686121">
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                              </property>
                           </atom>
                           <atom elementType="O"
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                                 y3="1.547347"
                                 z3="0.935077">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 y3="-1.06725"
                                 z3="1.853977">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="6.187657"
                                 y3="0.01181"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 id="a20"
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                                 y3="1.708249"
                                 z3="0.654212">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="3.201791"
                                 y3="-0.666884"
                                 z3="-0.096365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a22"
                                 x3="-0.989096"
                                 y3="0.749513"
                                 z3="-0.939692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-1.946105"
                                 y3="0.958482"
                                 z3="0.29755">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="0.159318"
                                 y3="-0.282268"
                                 z3="-0.839531">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.843681"
                                 y3="-0.208065"
                                 z3="0.877594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.901507"
                                 y3="-0.976694"
                                 z3="-0.007097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.900412"
                                 y3="0.319504"
                                 z3="-0.963495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.11733"
                                 y3="-0.224795"
                                 z3="-0.681481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="3.163663"
                                 y3="-2.114494"
                                 z3="-0.448328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.083934"
                                 y3="1.000801"
                                 z3="-0.274982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-6.131381"
                                 y3="0.567567"
                                 z3="0.227887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="4.515152"
                                 y3="-2.787378"
                                 z3="-0.145286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="7.404624"
                                 y3="0.509315"
                                 z3="0.323882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="8.410867"
                                 y3="-0.580401"
                                 z3="0.386604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="9.670089"
                                 y3="-0.345497"
                                 z3="0.838255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.200656"
                                 y3="1.11766"
                                 z3="-1.276601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.236241"
                                 y3="-0.205925"
                                 z3="-1.87638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.376976"
                                 y3="-2.586805"
                                 z3="0.167814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.890895"
                                 y3="-2.240353"
                                 z3="-1.516522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.431185"
                                 y3="1.864435"
                                 z3="-0.872618">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.816648"
                                 y3="1.357256"
                                 z3="0.734109">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.337554"
                                 y3="-2.314277"
                                 z3="-0.705544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.749175"
                                 y3="-2.715412"
                                 z3="0.929486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.454306"
                                 y3="-3.854042"
                                 z3="-0.429639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="8.083227"
                                 y3="-1.57147"
                                 z3="0.056022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="10.417808"
                                 y3="-1.143435"
                                 z3="0.890673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="9.964051"
                                 y3="0.659102"
                                 z3="1.164211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a36" order="S"/>
                           <bond atomRefs2="a27 a37" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a39" order="S"/>
                           <bond atomRefs2="a29 a38" order="S"/>
                           <bond atomRefs2="a30 a40" order="S"/>
                           <bond atomRefs2="a30 a41" order="S"/>
                           <bond atomRefs2="a32 a44" order="S"/>
                           <bond atomRefs2="a32 a43" order="S"/>
                           <bond atomRefs2="a32 a42" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a34 a45" order="S"/>
                           <bond atomRefs2="a35 a47" order="S"/>
                           <bond atomRefs2="a35 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 12 F 15 N 1 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">563.1951479999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7F15.C7H12NO4S/c8-1(9)2(10,11)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)22;1-3-7(9)12-6-5-8(4-2)13(10)11/h;3H,1,4-6H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,25,26,28,31,6,7,2,3,4,5,8,9,10,11,12,13,14,15,16;35,32,34,29,27,30,33,21,20,17,18,19,1/E:(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21,22);(10,11)/CRV:1.3;1.3,3.3,7.3,9.1,10.1,11.1,13.3/rA:47S3FFFFFFFFFFFFFFFO1O1OO1NCCC3CCCCCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;s1;s1;;;s1;s2s3;s4s5s22;s6s7s22;s8s9s23;s10s11s25;s21;s12s13s26;s21;s19s27;s14s15s16s28;s29;s19s20;s33;s34;s27;s27;s29;s29;s30;s30;s32;s32;s32;s34;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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9.618550 4.613940 3.926823 4.210145 6.490413 2.142267 4.932176 6.076180 3.428400 6.538145 7.071911 2.806747 8.300086 1.109631 4.105596 9.608790 2.194934 5.596563 6.070208 7.422461 3.380793 2.465432 1.794751 0.000000 4.474163 7.464864 5.824177 6.952469 8.282336 5.102376 6.704883 9.548306 8.326611 10.736979 9.317126 10.158611 11.718421 12.737880 12.339207 11.114243 3.956783 5.786914 2.117363 2.626252 3.461263 6.516714 7.524258 5.692277 8.708152 9.793890 2.176772 10.755120 4.599299 1.106171 11.686998 4.796612 2.676270 4.054795 5.077321 2.386658 2.592647 5.497657 4.870007 0.000000 3.417204 7.245776 5.579617 5.980587 7.691781 5.031778 6.086433 8.525280 7.283094 9.848251 8.742530 9.765607 11.181992 12.156022 11.471934 10.397450 2.904067 4.453500 2.127617 2.769136 2.719300 6.072695 6.788552 5.182191 7.819940 9.055547 2.190497 10.158283 4.022880 1.103072 10.988140 4.247614 2.754072 4.098010 5.144522 2.590713 3.097589 4.672077 4.660113 1.793449 0.000000 4.518740 7.779319 7.184700 7.731229 9.254976 5.068578 5.695139 9.664865 7.692021 9.912129 8.574816 10.442841 11.270058 13.001768 12.230092 11.730323 5.407766 4.979137 2.531566 4.793652 2.765228 7.033358 8.047909 5.564274 8.595060 9.361474 3.011431 10.661666 2.198153 3.352529 11.862242 1.101843 3.647625 3.693829 5.003027 4.082969 2.651207 3.098717 2.578622 4.183099 3.977952 0.000000 4.069467 7.874812 7.286673 7.176001 8.974544 5.448930 5.433260 8.917559 6.910673 9.228436 8.265994 10.296633 10.953365 12.624874 11.568722 11.254460 5.112990 3.974427 3.277113 5.249586 2.764640 6.958972 7.663134 5.487841 7.996308 8.873254 3.676206 10.302734 2.184794 3.920847 11.386690 1.102307 4.221022 4.273287 5.462620 4.685848 3.799146 2.494798 3.108351 4.968673 4.077910 1.783374 0.000000 4.843509 7.773761 7.636127 7.860686 9.354243 5.320329 5.282326 9.362802 7.195940 9.185753 7.997352 10.216761 10.684292 12.639511 11.714852 11.547493 6.118076 4.819858 4.243971 6.463232 3.440616 7.147271 8.040799 5.601116 8.262119 8.847445 4.243852 10.239681 2.166134 4.897943 11.490854 1.105590 5.320813 5.199746 6.412631 5.196807 3.930569 2.505621 2.495909 5.818204 5.351936 1.796420 1.797400 0.000000 6.600389 10.312924 9.274271 9.762231 11.470586 7.584818 8.428558 11.954135 10.154235 12.562852 11.340508 13.017759 14.019437 15.553180 14.737391 14.071438 6.958005 7.081117 2.481128 3.374280 4.966882 9.417295 10.346328 8.077896 11.042245 11.999650 4.702248 13.289551 4.975074 3.965085 14.375678 3.774933 2.204975 1.094920 2.152447 5.731213 4.516436 5.796957 5.466317 4.438596 4.439344 2.944566 3.631452 4.314519 0.000000 8.793991 12.675147 11.440173 11.828739 13.631630 9.981834 10.855525 14.098019 12.402644 14.890530 13.767033 15.364949 16.432616 17.854105 16.984396 16.253941 8.908239 9.215853 4.514045 4.042526 7.298784 11.706876 12.555326 10.438958 13.294442 14.348400 6.932142 15.641487 7.440330 5.865724 16.650600 6.214267 3.483119 2.144506 1.094777 7.867459 6.837198 8.201270 7.978236 6.084643 6.136038 5.452318 5.882688 6.682363 2.515974 0.000000 8.310205 12.204589 10.695084 11.118533 12.900236 9.633285 10.682714 13.550427 12.082785 14.656306 13.547037 14.860504 16.134308 17.312690 16.521286 15.583344 8.090437 8.907454 4.060653 2.670070 7.005387 11.153744 11.945399 10.051564 12.840254 14.010763 6.435074 15.219590 7.519202 5.099370 16.122903 6.579020 2.698009 2.133875 1.096304 7.204953 6.542268 8.312186 8.100784 5.113547 5.212309 5.808739 6.215897 7.298364 3.121063 1.878792 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3270191 0.0418735 0.0411850</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= 336 339 340 340 340 MxSgAt= 47 MxSgA2= 47.</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 28441 NPrTT= 149010 LenC2= 19368 LenP2D= 57088.</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= 382 RedAO= T EigKep= 2.14D-03 NBF= 382</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 382 1.00D-06 EigRej= -1.00D+00 NBFU= 382</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= 331 332 333 333 334 MxSgAt= 47 MxSgA2= 47.</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">-2788.14317715909</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2786.61671298810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.526464170990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2788.56365213588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.946939147782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2788.93124877946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.367596643580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2789.02601014743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094761367967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2789.11577217779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.089762030364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2789.12245649585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006684318064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2789.12343168414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000975188288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2789.12360896706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000177282919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2789.12361596071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006993653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2789.12380439683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000188436114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2789.12380662600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002229176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2789.12380556489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001061117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2789.12380905148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003486594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2789.12380921280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000161315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2789.12380922162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2789.12380922218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2789.12380922203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2789.12380922224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000210</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">-2789.12380922</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.783066959514e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.691793119912e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.186184904988e+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=      461000 IEndB=      461000 NGot=   939524096 MDV=   939226043</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939226043 LenY=   939079678</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">8.31349308e-01 -1.48260774e+00 -1.22522738e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="47">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="47">16 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 8 8 8 8 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.058297763 -0.060640346 -0.072936867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017119014 0.005729345 -0.039584600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015854001 0.039666213 -0.004396415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029119257 0.009610432 0.034045251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023979115 0.033542124 -0.000850929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019268669 0.009827729 -0.038775084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005542946 -0.041024568 -0.001651526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013923392 0.007495653 0.040481145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025642691 -0.028422285 0.011071414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014693453 -0.034593717 0.023444638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006410885 -0.026869215 -0.029306429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003124409 0.035090537 -0.027729568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024129322 -0.030263175 -0.023788769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032458352 0.022867500 -0.022188761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015260669 -0.039382436 0.021515981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014600293 0.033899962 0.025614401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031754217 0.168735780 -0.000281471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040710715 -0.087586104 0.137732114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005595515 -0.021526841 -0.004644096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005193045 0.048872929 -0.004430703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022699446 -0.021331763 -0.034801979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006664274 -0.003358476 0.000376842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000432715 -0.007796239 -0.004754220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.048966904 0.005748527 -0.019280013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001506938 0.001902654 -0.008423978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003343867 0.003266188 0.002337552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005132655 0.012228903 0.013084003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001776552 -0.000228813 0.002721241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006795284 -0.009400366 0.020441022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016687373 0.022582779 -0.015236606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002921169 -0.002690628 0.005576381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009362708 -0.007283562 -0.000514587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013131753 -0.044289711 0.015698450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006575232 -0.000835810 -0.004134707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016858040 -0.002909634 0.011297810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000669712 0.008371304 -0.003820639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001790265 -0.008031623 0.000187346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006657598 -0.001009026 0.003088236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000245920 0.002741377 -0.007695727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003900112 0.006296525 -0.004436602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002329208 0.005891150 0.001866544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005998997 0.002746773 -0.000864493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001302580 0.002227460 0.003717951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001470770 -0.008080857 -0.001054601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005351272 -0.005147796 -0.002439620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005091231 -0.004394699 0.004071208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001117528 0.007755845 -0.000346541</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.168735780</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.028276548</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2789.28471881381</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2789.28473016707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011353261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2789.28472865173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001515346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2789.28473027870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001626971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2789.28473033293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2789.28473034611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2789.28473035229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2789.28473035256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2789.28473035245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000113</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">-2789.28473035</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.778347375150e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.625508638117e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.859085141912e+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=      461000 IEndB=      461000 NGot=   939524096 MDV=   939226043</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939226043 LenY=   939079678</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"/>
                  </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="382">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="382">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="382">-88.333729 -24.358522 -24.358342 -24.357712 -24.357246 -24.357059 -24.356206 -24.355404 -24.354886 -24.354801 -24.354546 -24.354514 -24.354220 -24.352092 -24.348226 -24.347984 -18.822915 -18.811089 -18.810510 -18.773230 -14.084230 -10.215019 -10.171846 -10.170805 -10.170650 -10.168318 -10.162911 -10.142582 -10.042984 -9.977609 -9.976792 -9.969027 -9.940430 -9.935019 -9.909537 -7.925090 -5.945254 -5.943523 -5.941615 -1.253213 -1.237041 -1.227028 -1.220513 -1.213526 -1.204453 -1.196145 -1.174194 -1.169562 -1.167683 -1.165166 -1.164002 -1.161424 -1.160274 -1.153346 -1.021447 -1.018477 -0.945008 -0.928218 -0.886995 -0.822190 -0.799076 -0.764156 -0.748810 -0.730848 -0.725514 -0.710290 -0.688335 -0.662018 -0.651502 -0.626412 -0.621492 -0.603233 -0.589933 -0.587921 -0.585218 -0.582504 -0.580269 -0.575810 -0.568595 -0.565197 -0.561612 -0.552545 -0.545153 -0.538993 -0.534741 -0.531000 -0.528485 -0.522872 -0.507304 -0.492528 -0.478523 -0.475700 -0.456323 -0.453009 -0.452594 -0.449617 -0.447720 -0.443696 -0.440560 -0.436121 -0.432701 -0.429182 -0.425895 -0.425128 -0.423752 -0.420801 -0.419258 -0.416316 -0.415948 -0.414932 -0.412927 -0.411022 -0.409913 -0.409077 -0.406525 -0.405527 -0.404199 -0.403828 -0.400543 -0.397503 -0.395519 -0.395112 -0.391590 -0.390201 -0.388133 -0.385866 -0.379553 -0.374721 -0.369450 -0.368684 -0.357541 -0.355411 -0.354384 -0.334453 -0.322507 -0.298819 -0.284261 -0.279759 -0.278366 -0.272647 -0.268615 -0.248457 -0.243660 -0.164085 -0.106204 -0.105923 -0.105072 -0.088580 -0.082987 -0.075463 -0.064067 -0.051735 -0.039059 -0.021291 -0.005151 0.001410 0.006711 0.008418 0.016371 0.029244 0.038688 0.039585 0.047096 0.058032 0.061418 0.067864 0.072619 0.078022 0.082096 0.090534 0.098743 0.102767 0.109512 0.115341 0.121512 0.123658 0.125032 0.134684 0.141254 0.144378 0.151063 0.157178 0.162424 0.169179 0.172729 0.179798 0.186708 0.197461 0.202847 0.203383 0.212166 0.219625 0.222493 0.226972 0.230665 0.235703 0.243423 0.254868 0.261647 0.266791 0.270054 0.273643 0.283674 0.286281 0.295638 0.299662 0.304950 0.308927 0.314506 0.318762 0.330186 0.331693 0.341861 0.343444 0.354078 0.362920 0.371252 0.375916 0.379943 0.395013 0.399518 0.402179 0.406942 0.417440 0.423521 0.435814 0.443768 0.457561 0.460752 0.466995 0.476751 0.510623 0.521497 0.525306 0.543418 0.553260 0.558831 0.585072 0.586461 0.599535 0.613376 0.620278 0.630784 0.645572 0.666700 0.677514 0.680868 0.694769 0.704500 0.708295 0.710572 0.718839 0.720607 0.725536 0.742880 0.745723 0.752176 0.760774 0.770203 0.775531 0.778233 0.795220 0.804716 0.814333 0.820650 0.829228 0.837406 0.842693 0.849174 0.850226 0.860681 0.865751 0.869769 0.884190 0.886011 0.894487 0.903073 0.904412 0.921223 0.926998 0.935562 0.941649 0.951899 0.965004 0.973777 0.984212 0.987239 0.995063 1.000815 1.006561 1.016943 1.019420 1.029994 1.035171 1.046064 1.059808 1.066255 1.071406 1.075618 1.079269 1.088159 1.093919 1.101740 1.106097 1.113089 1.115767 1.129101 1.134317 1.145608 1.151678 1.159534 1.168372 1.186346 1.192563 1.202668 1.216242 1.249129 1.272341 1.278985 1.303432 1.309927 1.332997 1.349466 1.392804 1.419483 1.523785 1.642216 1.730954 1.740777 1.754871 1.828221 1.833131 1.872478 1.939545 1.965100 1.968186 1.980361 2.017467 2.035957 2.058072 2.075456 2.083406 2.112809 5.051400 5.083458 5.100953 7.287477 22.085946 22.200670 22.289437 22.295719 22.355729 22.399959 22.413855 22.426770 22.457797 22.483097 22.497804 22.592689 22.613718 22.655427 31.419712 41.393339 41.407209 41.492985 41.534814 52.840939 52.852553 52.880889 52.884468 52.915553 52.933750 52.940552 52.946294 52.953039 52.962840 52.968735 52.977548 52.978720 52.982159 53.002981 191.519241</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="382">121.098094 37.166489 37.166306 37.166198 37.166239 37.166188 37.166969 37.166333 37.166275 37.166327 37.166084 37.166521 37.166208 37.166258 37.166426 37.166549 29.115523 29.118217 29.118073 29.117119 22.047919 15.964962 15.961177 15.960722 15.961074 15.961087 15.960736 15.961586 15.957537 15.957501 15.958167 15.958905 15.955174 15.956588 15.956543 18.406660 17.467533 17.474552 17.478263 3.209202 3.211137 3.310296 3.399662 3.484168 3.578520 3.633580 3.794210 3.834210 3.845638 3.851667 3.883445 3.929065 3.916130 3.908362 2.482210 2.600260 2.795790 2.864256 1.983335 2.340336 2.358461 2.408599 1.605167 1.559994 2.444900 2.006361 2.392095 2.315324 2.243434 2.384927 2.043931 2.431311 2.535886 2.593144 1.753273 2.425063 2.337022 2.644248 2.484263 1.999229 2.764932 2.619428 2.858673 2.745838 2.697539 2.839010 2.836247 1.902071 2.188612 2.062429 1.313070 1.317613 2.960577 2.992475 2.076522 2.909981 2.489157 3.029440 3.122200 3.125994 2.454245 2.767919 2.239605 2.067181 2.962358 3.064647 3.179192 2.833311 2.943413 3.323463 3.210711 3.163527 2.948446 2.473489 3.181829 3.283967 3.285887 3.342659 3.394039 3.448571 2.114441 2.829461 3.456663 3.546375 3.425971 1.747035 3.292647 1.481982 1.757731 2.742011 3.092206 1.317916 1.187788 1.159428 2.144867 2.212317 2.328474 2.354618 2.438357 2.188909 1.453261 1.874479 2.415289 3.149285 2.972754 1.999334 3.204259 3.304740 3.210653 3.262097 3.210915 3.197910 3.369593 3.122539 3.925952 3.698362 3.337286 2.137922 4.479732 4.122129 2.193036 3.514005 3.347891 1.681165 3.757787 1.643818 1.223091 1.962323 3.111869 3.118047 1.350475 2.954351 1.749248 1.659844 2.758869 2.350569 2.903817 1.796844 1.585056 2.678597 1.397104 1.293762 1.328005 1.995367 1.983512 1.444378 1.587380 1.328850 1.803657 1.608300 1.719359 1.747898 1.837145 1.720139 1.814791 1.716464 1.693471 1.645670 1.744561 1.838350 1.828171 1.490086 1.761083 1.739119 1.549270 2.017854 2.212189 1.936685 1.897690 1.957592 1.561338 2.133352 2.162507 2.339709 1.918192 1.958827 2.064425 2.197247 1.893858 1.976845 2.115800 2.192253 2.107969 2.133481 2.147360 2.141380 2.019968 1.887861 2.074441 2.746983 2.258513 2.110499 2.106757 2.389827 2.310785 2.470921 2.514364 2.457409 2.481891 2.558756 2.678657 2.563337 2.789725 2.880044 2.963602 2.911681 2.853005 2.834326 2.969385 2.663752 2.857226 2.866776 3.065189 2.888197 2.996350 2.901669 2.994842 3.093992 2.941917 3.182222 2.892368 3.018777 3.076939 3.012817 3.188245 3.202328 3.264989 3.115859 3.218771 3.155450 3.053560 2.947582 3.048793 3.073209 3.046238 2.955695 3.344142 3.200459 3.161201 3.155115 3.208478 3.229640 3.253626 3.071005 3.300990 3.383212 3.129456 3.393714 3.326596 3.430360 3.298128 3.301836 3.451376 3.162540 3.154738 3.412653 3.181248 3.150492 3.463597 3.080681 3.342941 3.239629 3.166265 3.212493 3.145708 3.480692 3.443132 3.165471 3.188853 3.330608 2.801834 2.855192 3.551455 2.962652 3.729740 3.872887 3.730537 3.604667 3.610930 3.144053 3.443933 2.990564 3.544739 3.351828 4.748679 4.764232 5.063888 6.178418 5.727721 5.956151 6.344101 6.319348 6.397361 6.480069 6.549989 6.272511 6.437254 6.507979 6.492924 6.587420 6.595886 6.608769 6.522331 13.853795 13.829110 13.873273 29.711192 57.421200 57.409629 57.399957 57.405850 57.391644 57.379551 57.375820 57.382666 57.405710 57.390544 57.404052 57.383226 57.383152 57.394884 80.072354 105.855043 105.852537 105.850393 105.840814 135.445716 135.443956 135.437596 135.437900 135.434113 135.429771 135.435672 135.437455 135.431941 135.427506 135.429829 135.428763 135.427100 135.426703 135.432023 495.315164</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.778347375150D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT19908.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-25T03:12:17.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="47">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">S F F F F F F F F F F F F F F F O O O O N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">1.143376 -0.105759 -0.087515 -0.084193 -0.108672 -0.090588 -0.080995 -0.095991 -0.098681 -0.099111 -0.107846 -0.099352 -0.106385 -0.100401 -0.109052 -0.110934 -0.505360 -0.486545 -0.237399 -0.219205 -0.376517 0.252921 0.213204 -0.064261 0.198797 0.220757 -0.406479 0.163622 -0.306428 -0.238157 0.340231 -0.656584 0.267445 -0.232867 -0.486885 0.256549 0.241360 0.251425 0.238231 0.228558 0.265448 0.232529 0.242614 0.211977 0.249824 0.228051 0.255242</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <array dataType="xsd:double" dictRef="g:alphavirt" size="239">-0.16408 -0.10620 -0.10592 -0.10507 -0.08858 -0.08299 -0.07546 -0.06407 -0.05174 -0.03906 -0.02129 -0.00515 0.00141 0.00671 0.00842 0.01637 0.02924 0.03869 0.03958 0.04710 0.05803 0.06142 0.06786 0.07262 0.07802 0.08210 0.09053 0.09874 0.10277 0.10951 0.11534 0.12151 0.12366 0.12503 0.13468 0.14125 0.14438 0.15106 0.15718 0.16242 0.16918 0.17273 0.17980 0.18671 0.19746 0.20285 0.20338 0.21217 0.21962 0.22249 0.22697 0.23067 0.23570 0.24342 0.25487 0.26165 0.26679 0.27005 0.27364 0.28367 0.28628 0.29564 0.29966 0.30495 0.30893 0.31451 0.31876 0.33019 0.33169 0.34186 0.34344 0.35408 0.36292 0.37125 0.37592 0.37994 0.39501 0.39952 0.40218 0.40694 0.41744 0.42352 0.43581 0.44377 0.45756 0.46075 0.46699 0.47675 0.51062 0.52150 0.52531 0.54342 0.55326 0.55883 0.58507 0.58646 0.59954 0.61338 0.62028 0.63078 0.64557 0.66670 0.67751 0.68087 0.69477 0.70450 0.70829 0.71057 0.71884 0.72061 0.72554 0.74288 0.74572 0.75218 0.76077 0.77020 0.77553 0.77823 0.79522 0.80472 0.81433 0.82065 0.82923 0.83741 0.84269 0.84917 0.85023 0.86068 0.86575 0.86977 0.88419 0.88601 0.89449 0.90307 0.90441 0.92122 0.92700 0.93556 0.94165 0.95190 0.96500 0.97378 0.98421 0.98724 0.99506 1.00082 1.00656 1.01694 1.01942 1.02999 1.03517 1.04606 1.05981 1.06625 1.07141 1.07562 1.07927 1.08816 1.09392 1.10174 1.10610 1.11309 1.11577 1.12910 1.13432 1.14561 1.15168 1.15953 1.16837 1.18635 1.19256 1.20267 1.21624 1.24913 1.27234 1.27898 1.30343 1.30993 1.33300 1.34947 1.39280 1.41948 1.52378 1.64222 1.73095 1.74078 1.75487 1.82822 1.83313 1.87248 1.93954 1.96510 1.96819 1.98036 2.01747 2.03596 2.05807 2.07546 2.08341 2.11281 5.05140 5.08346 5.10095 7.28748 22.08595 22.20067 22.28944 22.29572 22.35573 22.39996 22.41385 22.42677 22.45780 22.48310 22.49780 22.59269 22.61372 22.65543 31.41971 41.39334 41.40721 41.49298 41.53481 52.84094 52.85255 52.88089 52.88447 52.91555 52.93375 52.94055 52.94629 52.95304 52.96284 52.96873 52.97755 52.97872 52.98216 53.00298 191.51924</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="382">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                        z3="-1.66001656"/>
                  <atom elementType="F"
                        id="a13"
                        x3="-5.86186109"
                        y3="-1.22843047"
                        z3="-1.34449715"/>
                  <atom elementType="F"
                        id="a14"
                        x3="-7.26409894"
                        y3="0.88158414"
                        z3="-0.53007152"/>
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                        id="a15"
                        x3="-6.53437951"
                        y3="-0.19397728"
                        z3="1.32833976"/>
                  <atom elementType="F"
                        id="a16"
                        x3="-5.57274841"
                        y3="1.76359744"
                        z3="0.68612084"/>
                  <atom elementType="O"
                        id="a17"
                        x3="1.92578631"
                        y3="1.54734664"
                        z3="0.93507703"/>
                  <atom elementType="O"
                        id="a18"
                        x3="1.25275576"
                        y3="-1.06725042"
                        z3="1.85397748"/>
                  <atom elementType="O"
                        id="a19"
                        x3="6.18765709"
                        y3="0.01181014"
                        z3="-0.18069329"/>
                  <atom elementType="O"
                        id="a20"
                        x3="7.56228748"
                        y3="1.70824948"
                        z3="0.65421214"/>
                  <atom elementType="N"
                        id="a21"
                        x3="3.20179123"
                        y3="-0.66688396"
                        z3="-0.09636487"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.98909556"
                        y3="0.7495133"
                        z3="-0.9396919"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.94610547"
                        y3="0.9584815"
                        z3="0.29754992"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.1593178"
                        y3="-0.2822677"
                        z3="-0.8395307"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.843681"
                        y3="-0.20806515"
                        z3="0.87759381"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.90150699"
                        y3="-0.97669407"
                        z3="-0.00709687"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.9004119"
                        y3="0.31950353"
                        z3="-0.96349511"/>
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                        id="a28"
                        x3="-5.11733046"
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                        z3="-0.68148106"/>
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                        id="a29"
                        x3="3.16366256"
                        y3="-2.11449357"
                        z3="-0.44832839"/>
                  <atom elementType="C"
                        id="a30"
                        x3="5.08393411"
                        y3="1.00080071"
                        z3="-0.27498221"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-6.1313813"
                        y3="0.56756745"
                        z3="0.22788667"/>
                  <atom elementType="C"
                        id="a32"
                        x3="4.51515238"
                        y3="-2.78737802"
                        z3="-0.14528619"/>
                  <atom elementType="C"
                        id="a33"
                        x3="7.4046241"
                        y3="0.50931504"
                        z3="0.32388152"/>
                  <atom elementType="C"
                        id="a34"
                        x3="8.41086716"
                        y3="-0.58040062"
                        z3="0.3866035"/>
                  <atom elementType="C"
                        id="a35"
                        x3="9.67008935"
                        y3="-0.34549726"
                        z3="0.83825503"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.20065609"
                        y3="1.11766005"
                        z3="-1.27660148"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.23624116"
                        y3="-0.20592463"
                        z3="-1.87637966"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.37697572"
                        y3="-2.58680483"
                        z3="0.16781416"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.8908947"
                        y3="-2.24035285"
                        z3="-1.51652202"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.43118543"
                        y3="1.86443453"
                        z3="-0.87261781"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.81664801"
                        y3="1.35725588"
                        z3="0.73410904"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.33755378"
                        y3="-2.3142773"
                        z3="-0.70554392"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.74917527"
                        y3="-2.71541213"
                        z3="0.92948604"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.45430565"
                        y3="-3.85404169"
                        z3="-0.42963877"/>
                  <atom elementType="H"
                        id="a45"
                        x3="8.08322736"
                        y3="-1.57146966"
                        z3="0.05602212"/>
                  <atom elementType="H"
                        id="a46"
                        x3="10.41780847"
                        y3="-1.14343476"
                        z3="0.89067334"/>
                  <atom elementType="H"
                        id="a47"
                        x3="9.96405068"
                        y3="0.6591025"
                        z3="1.16421136"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a37" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a39" order="S"/>
                  <bond atomRefs2="a29 a38" order="S"/>
                  <bond atomRefs2="a30 a40" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a43" order="S"/>
                  <bond atomRefs2="a32 a42" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a46" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">563.1951479999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7F15.C7H12NO4S/c8-1(9)2(10,11)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)22;1-3-7(9)12-6-5-8(4-2)13(10)11/h;3H,1,4-6H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,25,26,28,31,6,7,2,3,4,5,8,9,10,11,12,13,14,15,16;35,32,34,29,27,30,33,21,20,17,18,19,1/E:(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21,22);(10,11)/CRV:1.3;1.3,3.3,7.3,9.1,10.1,11.1,13.3/rA:47S3FFFFFFFFFFFFFFFO1O1OO1NCCC3CCCCCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;s1;s1;;;s1;s2s3;s4s5s22;s6s7s22;s8s9s23;s10s11s25;s21;s12s13s26;s21;s19s27;s14s15s16s28;s29;s19s20;s33;s34;s27;s27;s29;s29;s30;s30;s32;s32;s32;s34;s35;s35;/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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000100948</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">135</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H12F15NO4S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="1.69614"
                        y3="-0.03495"
                        z3="0.69579"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-1.80015"
                        y3="0.45808"
                        z3="-2.07849"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-0.38299"
                        y3="2.00631"
                        z3="-1.18281"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-1.12933"
                        y3="1.37586"
                        z3="1.37634"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-2.8070"
                        y3="2.02978"
                        z3="-0.03476"/>
                  <atom elementType="F"
                        id="a6"
                        x3="0.91853"
                        y3="-0.21567"
                        z3="-2.03164"/>
                  <atom elementType="F"
                        id="a7"
                        x3="-0.31157"
                        y3="-1.5918"
                        z3="-0.69738"/>
                  <atom elementType="F"
                        id="a8"
                        x3="-3.55915"
                        y3="0.35362"
                        z3="1.96667"/>
                  <atom elementType="F"
                        id="a9"
                        x3="-1.97424"
                        y3="-1.18878"
                        z3="1.40113"/>
                  <atom elementType="F"
                        id="a10"
                        x3="-4.4492"
                        y3="-1.97786"
                        z3="0.82958"/>
                  <atom elementType="F"
                        id="a11"
                        x3="-3.20319"
                        y3="-1.63205"
                        z3="-1.04861"/>
                  <atom elementType="F"
                        id="a12"
                        x3="-4.62561"
                        y3="0.66519"
                        z3="-1.66002"/>
                  <atom elementType="F"
                        id="a13"
                        x3="-5.86186"
                        y3="-1.22843"
                        z3="-1.3445"/>
                  <atom elementType="F"
                        id="a14"
                        x3="-7.2641"
                        y3="0.88158"
                        z3="-0.53007"/>
                  <atom elementType="F"
                        id="a15"
                        x3="-6.53438"
                        y3="-0.19398"
                        z3="1.32834"/>
                  <atom elementType="F"
                        id="a16"
                        x3="-5.57275"
                        y3="1.7636"
                        z3="0.68612"/>
                  <atom elementType="O"
                        id="a17"
                        x3="1.92579"
                        y3="1.54735"
                        z3="0.93508"/>
                  <atom elementType="O"
                        id="a18"
                        x3="1.25276"
                        y3="-1.06725"
                        z3="1.85398"/>
                  <atom elementType="O"
                        id="a19"
                        x3="6.18766"
                        y3="0.01181"
                        z3="-0.18069"/>
                  <atom elementType="O"
                        id="a20"
                        x3="7.56229"
                        y3="1.70825"
                        z3="0.65421"/>
                  <atom elementType="N"
                        id="a21"
                        x3="3.20179"
                        y3="-0.66688"
                        z3="-0.09637"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.9891"
                        y3="0.74951"
                        z3="-0.93969"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.94611"
                        y3="0.95848"
                        z3="0.29755"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.15932"
                        y3="-0.28227"
                        z3="-0.83953"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.84368"
                        y3="-0.20807"
                        z3="0.87759"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.90151"
                        y3="-0.97669"
                        z3="-0.0071"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.90041"
                        y3="0.3195"
                        z3="-0.9635"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.11733"
                        y3="-0.2248"
                        z3="-0.68148"/>
                  <atom elementType="C"
                        id="a29"
                        x3="3.16366"
                        y3="-2.11449"
                        z3="-0.44833"/>
                  <atom elementType="C"
                        id="a30"
                        x3="5.08393"
                        y3="1.0008"
                        z3="-0.27498"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-6.13138"
                        y3="0.56757"
                        z3="0.22789"/>
                  <atom elementType="C"
                        id="a32"
                        x3="4.51515"
                        y3="-2.78738"
                        z3="-0.14529"/>
                  <atom elementType="C"
                        id="a33"
                        x3="7.40462"
                        y3="0.50932"
                        z3="0.32388"/>
                  <atom elementType="C"
                        id="a34"
                        x3="8.41087"
                        y3="-0.5804"
                        z3="0.3866"/>
                  <atom elementType="C"
                        id="a35"
                        x3="9.67009"
                        y3="-0.3455"
                        z3="0.83826"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.20066"
                        y3="1.11766"
                        z3="-1.2766"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.23624"
                        y3="-0.20593"
                        z3="-1.87638"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.37698"
                        y3="-2.58681"
                        z3="0.16781"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.8909"
                        y3="-2.24035"
                        z3="-1.51652"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.43119"
                        y3="1.86444"
                        z3="-0.87262"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.81665"
                        y3="1.35726"
                        z3="0.73411"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.33755"
                        y3="-2.31428"
                        z3="-0.70554"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.74918"
                        y3="-2.71541"
                        z3="0.92949"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.45431"
                        y3="-3.85404"
                        z3="-0.42964"/>
                  <atom elementType="H"
                        id="a45"
                        x3="8.08323"
                        y3="-1.57147"
                        z3="0.05602"/>
                  <atom elementType="H"
                        id="a46"
                        x3="10.41781"
                        y3="-1.14343"
                        z3="0.89067"/>
                  <atom elementType="H"
                        id="a47"
                        x3="9.96405"
                        y3="0.6591"
                        z3="1.16421"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a37" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a39" order="S"/>
                  <bond atomRefs2="a29 a38" order="S"/>
                  <bond atomRefs2="a30 a40" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a43" order="S"/>
                  <bond atomRefs2="a32 a42" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a46" order="S"/>
               </bondArray>
               <formula concise="C 14 H 12 F 15 N 1 O 4 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">563.1951479999999</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/C7F15.C7H12NO4S/c8-1(9)2(10,11)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)22;1-3-7(9)12-6-5-8(4-2)13(10)11/h;3H,1,4-6H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,25,26,28,31,6,7,2,3,4,5,8,9,10,11,12,13,14,15,16;35,32,34,29,27,30,33,21,20,17,18,19,1/E:(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21,22);(10,11)/CRV:1.3;1.3,3.3,7.3,9.1,10.1,11.1,13.3/rA:47S3FFFFFFFFFFFFFFFO1O1OO1NCCC3CCCCCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;s1;s1;;;s1;s2s3;s4s5s22;s6s7s22;s8s9s23;s10s11s25;s21;s12s13s26;s21;s19s27;s14s15s16s28;s29;s19s20;s33;s34;s27;s27;s29;s29;s30;s30;s32;s32;s32;s34;s35;s35;/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-10674.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=000100948-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">000100948</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">32 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 16 16 16 16 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">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">0.000197 0.000058 0.099879 0.025184</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">-2.210386e-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">4828.3692136888</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">382</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">900</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">382</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">143</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">143</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.696137"
                                 y3="-0.034945"
                                 z3="0.69579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-1.800152"
                                 y3="0.458081"
                                 z3="-2.07849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-0.382994"
                                 y3="2.006308"
                                 z3="-1.18281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-1.129327"
                                 y3="1.375862"
                                 z3="1.376336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-2.807003"
                                 y3="2.029778"
                                 z3="-0.03476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="0.918526"
                                 y3="-0.215668"
                                 z3="-2.031637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="-0.311567"
                                 y3="-1.591798"
                                 z3="-0.69738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a8"
                                 x3="-3.559145"
                                 y3="0.353617"
                                 z3="1.966668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a9"
                                 x3="-1.974244"
                                 y3="-1.188785"
                                 z3="1.401129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a10"
                                 x3="-4.449198"
                                 y3="-1.977863"
                                 z3="0.829582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a11"
                                 x3="-3.203192"
                                 y3="-1.632047"
                                 z3="-1.048605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a12"
                                 x3="-4.625613"
                                 y3="0.66519"
                                 z3="-1.660017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a13"
                                 x3="-5.861861"
                                 y3="-1.22843"
                                 z3="-1.344497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a14"
                                 x3="-7.264099"
                                 y3="0.881584"
                                 z3="-0.530072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a15"
                                 x3="-6.53438"
                                 y3="-0.193977"
                                 z3="1.32834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a16"
                                 x3="-5.572748"
                                 y3="1.763597"
                                 z3="0.686121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.925786"
                                 y3="1.547347"
                                 z3="0.935077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.252756"
                                 y3="-1.06725"
                                 z3="1.853977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.187657"
                                 y3="0.01181"
                                 z3="-0.180693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a20"
                                 x3="7.562287"
                                 y3="1.708249"
                                 z3="0.654212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a21"
                                 x3="3.201791"
                                 y3="-0.666884"
                                 z3="-0.096365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.989096"
                                 y3="0.749513"
                                 z3="-0.939692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.946105"
                                 y3="0.958482"
                                 z3="0.29755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.159318"
                                 y3="-0.282268"
                                 z3="-0.839531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.843681"
                                 y3="-0.208065"
                                 z3="0.877594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.901507"
                                 y3="-0.976694"
                                 z3="-0.007097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.900412"
                                 y3="0.319504"
                                 z3="-0.963495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.11733"
                                 y3="-0.224795"
                                 z3="-0.681481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.163663"
                                 y3="-2.114494"
                                 z3="-0.448328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.083934"
                                 y3="1.000801"
                                 z3="-0.274982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-6.131381"
                                 y3="0.567567"
                                 z3="0.227887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="4.515152"
                                 y3="-2.787378"
                                 z3="-0.145286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="7.404624"
                                 y3="0.509315"
                                 z3="0.323882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="8.410867"
                                 y3="-0.580401"
                                 z3="0.386604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="9.670089"
                                 y3="-0.345497"
                                 z3="0.838255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.200656"
                                 y3="1.11766"
                                 z3="-1.276601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.236241"
                                 y3="-0.205925"
                                 z3="-1.87638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.376976"
                                 y3="-2.586805"
                                 z3="0.167814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.890895"
                                 y3="-2.240353"
                                 z3="-1.516522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.431185"
                                 y3="1.864435"
                                 z3="-0.872618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.816648"
                                 y3="1.357256"
                                 z3="0.734109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.337554"
                                 y3="-2.314277"
                                 z3="-0.705544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.749175"
                                 y3="-2.715412"
                                 z3="0.929486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.454306"
                                 y3="-3.854042"
                                 z3="-0.429639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="8.083227"
                                 y3="-1.57147"
                                 z3="0.056022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="10.417808"
                                 y3="-1.143435"
                                 z3="0.890673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="9.964051"
                                 y3="0.659102"
                                 z3="1.164211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a36" order="S"/>
                           <bond atomRefs2="a27 a37" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a39" order="S"/>
                           <bond atomRefs2="a29 a38" order="S"/>
                           <bond atomRefs2="a30 a40" order="S"/>
                           <bond atomRefs2="a30 a41" order="S"/>
                           <bond atomRefs2="a32 a44" order="S"/>
                           <bond atomRefs2="a32 a43" order="S"/>
                           <bond atomRefs2="a32 a42" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a34 a45" order="S"/>
                           <bond atomRefs2="a35 a47" order="S"/>
                           <bond atomRefs2="a35 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 12 F 15 N 1 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">563.1951479999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7F15.C7H12NO4S/c8-1(9)2(10,11)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)22;1-3-7(9)12-6-5-8(4-2)13(10)11/h;3H,1,4-6H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,25,26,28,31,6,7,2,3,4,5,8,9,10,11,12,13,14,15,16;35,32,34,29,27,30,33,21,20,17,18,19,1/E:(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21,22);(10,11)/CRV:1.3;1.3,3.3,7.3,9.1,10.1,11.1,13.3/rA:47S3FFFFFFFFFFFFFFFO1O1OO1NCCC3CCCCCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;s1;s1;;;s1;s2s3;s4s5s22;s6s7s22;s8s9s23;s10s11s25;s21;s12s13s26;s21;s19s27;s14s15s16s28;s29;s19s20;s33;s34;s27;s27;s29;s29;s30;s30;s32;s32;s32;s34;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 4.490405 0.000000 3.466791 2.282014 0.000000 3.230598 3.637052 2.739289 0.000000 5.007500 2.767817 2.682236 2.287661 0.000000 2.841865 2.801311 2.711391 4.282633 4.786346 0.000000 2.897514 2.885369 3.631406 3.711608 4.447705 2.277522 0.000000 5.420710 4.412287 4.768494 2.701387 2.716790 6.029931 4.629099 0.000000 3.911591 3.853599 4.406522 2.700354 3.621383 4.593360 2.707518 2.282707 0.000000 6.446547 4.626894 6.037993 4.750574 4.416455 6.332801 4.427262 2.742436 2.659832 0.000000 5.440319 2.719893 4.605340 4.385062 3.820185 4.467778 2.913155 3.627869 2.776327 2.280286 0.000000 6.782665 2.863781 4.475058 4.684924 2.794799 5.625966 4.963029 3.793056 4.453942 3.635238 2.770271 0.000000 7.918997 4.458760 6.364563 6.048318 4.654405 6.889956 5.599693 4.332342 4.759580 2.698868 2.705361 2.283344 0.000000 9.090027 5.694881 7.002905 6.443146 4.629189 8.391306 7.381281 4.498794 5.999878 4.236598 4.803976 2.878404 2.661150 0.000000 8.256320 5.868951 6.999048 5.628614 4.549337 8.175312 6.691849 3.091819 4.667953 2.789085 4.337595 3.648539 2.943881 2.267822 0.000000 7.488093 4.855917 5.521355 4.513394 2.870517 7.310290 6.391618 2.771722 4.709249 3.909152 4.489373 2.758247 3.627564 2.262242 2.273604 0.000000 1.616677 4.914336 3.166474 3.091574 4.855164 3.595022 4.186275 5.707332 4.786842 7.285510 6.352162 7.101658 8.576062 9.329731 8.646460 7.505781 0.000000 1.613579 5.206840 4.620012 3.445469 5.444314 3.991854 3.038368 5.018561 3.260885 5.864374 5.347845 7.064328 7.802179 9.056405 7.853559 7.480982 2.851923 0.000000 4.576479 8.222280 6.939432 7.604159 9.219403 5.589408 6.714048 9.986398 8.400013 10.868401 9.573065 10.933532 12.168957 13.484373 12.812875 11.921713 4.665443 5.445870 0.000000 6.119818 9.832896 8.160330 8.727892 10.397126 7.419892 8.643766 11.280240 9.994804 12.565586 11.399680 12.449439 13.886204 14.896564 14.240398 13.135190 5.645788 6.996643 2.337644 0.000000 1.814897 5.496708 4.601848 5.010014 6.586455 3.026908 3.682441 7.141973 5.413521 7.817524 6.546916 8.092446 9.166404 10.588707 9.851216 9.138493 2.755881 2.786192 3.063190 5.021807 0.000000 3.240471 1.428148 1.416333 2.403323 2.400576 2.400612 2.449387 3.899848 3.194833 4.747759 3.253600 3.708131 5.274463 6.289745 6.065008 4.968048 3.556379 4.016356 7.254383 8.751335 4.503434 0.000000 3.796237 2.432544 2.394310 1.416020 1.413949 3.874255 3.188343 2.398690 2.414422 3.894952 3.178560 3.331344 4.776196 5.382558 4.841793 3.735202 3.967965 4.093747 8.202621 9.544573 5.412746 1.578069 0.000000 2.186365 2.433651 2.376873 3.052879 3.846072 1.414902 1.398860 4.701709 3.224037 5.186463 3.629337 4.946356 6.115947 7.520468 7.036551 6.274533 3.101150 3.011111 6.071361 7.810082 3.155450 1.547081 2.695407 0.000000 4.546754 3.204861 3.899191 2.386751 2.416956 4.755826 3.287379 1.418964 1.411319 2.390016 2.422234 3.221386 3.884359 4.765391 3.718149 3.372228 5.082577 4.297944 9.095789 10.583304 6.140590 2.767484 1.582064 3.460062 0.000000 5.719664 3.280997 4.760308 3.890166 3.199622 5.283052 3.707090 2.404722 2.396336 1.415039 1.414875 2.439725 2.386419 3.877335 3.054187 3.283716 6.419955 5.480714 10.138960 11.792575 7.110611 3.511647 2.767908 4.203031 1.578754 0.000000 2.781670 5.810236 4.608793 5.647032 6.984053 3.212317 4.632997 8.014487 6.509836 8.843586 7.367292 8.561410 9.891574 11.187050 10.695843 9.723549 3.001886 4.107471 2.436995 4.237324 1.487598 4.908438 6.015005 3.791211 7.010758 7.966478 0.000000 6.953866 3.663553 5.257670 4.764544 3.292257 6.185027 4.996430 3.126531 3.891726 2.408933 2.403968 1.411167 1.414638 2.419838 2.459342 2.455900 7.440378 6.907697 11.318547 12.895481 8.351382 4.249502 3.523537 5.279327 2.756896 1.580624 9.038554 0.000000 2.790549 5.823661 5.486278 5.825955 7.279758 3.339618 3.523132 7.557772 5.538548 7.720581 6.413262 8.358687 9.113085 10.849949 10.044749 9.625562 4.105512 3.169999 3.706391 5.931008 1.490271 5.068469 6.009097 3.540647 6.440553 7.169791 2.594714 8.497068 0.000000 3.673192 7.137074 5.632273 6.439886 7.961368 4.681480 6.000952 8.952467 7.577698 10.048538 8.729653 9.813575 11.221576 12.351243 11.789120 10.727089 3.425909 4.846362 1.484991 2.739730 2.521020 6.114465 7.053441 5.120237 8.101658 9.204368 1.529359 10.282661 3.663680 0.000000 7.864604 4.908249 6.091305 5.195461 3.641227 7.444467 6.276082 3.112159 4.662945 3.109822 3.878405 2.416826 2.402215 1.398627 1.397625 1.397332 8.147271 7.735779 12.338335 13.747707 9.420038 5.276309 4.204070 6.436963 3.439869 2.722554 10.105335 1.575781 9.697864 11.234939 0.000000 4.028665 7.358896 6.931646 7.176910 8.765339 4.807050 5.003143 8.917425 6.859968 9.053466 7.856437 9.887781 10.561762 12.343423 11.445063 11.098123 5.163511 4.195131 3.260978 5.489526 2.494756 6.590707 7.481672 5.072558 7.864576 8.610332 3.271099 9.981936 1.539847 3.832836 11.168867 0.000000 5.746421 9.513250 8.072057 8.642157 10.330429 6.938554 8.062088 11.087255 9.592037 12.122495 10.908479 12.193718 13.483429 14.698274 13.992833 13.042876 5.609700 6.532398 1.408231 1.253562 4.384502 8.491693 9.361548 7.380691 10.288294 11.408171 3.738030 12.583680 5.046428 2.446589 13.536471 4.408781 0.000000 6.743939 10.555569 9.299791 9.788863 11.525241 7.881376 8.847531 12.109921 10.452269 12.943354 11.749560 13.254809 14.391922 15.769662 14.979873 14.181873 6.847219 7.323166 2.369642 2.455529 5.232133 9.585773 10.471053 8.347476 11.271404 12.325040 4.793412 13.574954 5.530253 3.742510 14.588351 4.508908 1.484567 0.000000 7.981269 11.862528 10.520464 10.948972 12.731139 9.211025 10.175701 13.295665 11.688390 14.213337 13.074281 14.547507 15.709406 17.033636 16.212586 15.388811 7.972858 8.509061 3.645992 2.948656 6.543369 10.861785 11.701653 9.657833 12.514586 13.612540 6.080929 14.865797 6.864272 4.907610 15.839592 5.788222 2.475402 1.358237 0.000000 2.735398 5.107460 3.693378 5.084633 6.202104 2.748811 4.473519 7.536409 6.266539 8.516956 6.972958 7.848708 9.361515 10.494005 10.162531 9.013442 2.588715 4.285868 3.368396 4.806315 2.139522 4.219367 5.384463 3.376472 6.552260 7.512568 1.106683 8.446611 3.336798 2.136266 9.468527 4.272832 4.539270 5.726776 6.961825 0.000000 3.619036 6.076166 5.168399 6.470822 7.615590 3.321360 4.898290 8.709199 7.090712 9.268163 7.619987 8.907194 10.163665 11.629834 11.237288 10.327715 4.039363 4.853723 2.594376 4.596797 2.109745 5.393922 6.656066 4.207396 7.596688 8.385180 1.105539 9.429604 2.613884 2.176981 10.607253 3.120637 3.923184 4.763279 6.075807 1.784390 0.000000 2.693379 5.636099 5.526148 5.427469 6.944603 3.547809 2.994472 6.864364 4.733777 6.885158 5.790467 7.934273 8.485912 10.269717 9.299716 9.077045 4.228886 2.532995 4.625532 6.750668 2.106231 4.867035 5.592398 3.353154 5.780783 6.484011 3.470929 7.903481 1.105253 4.516039 9.074459 2.170267 5.906569 6.362497 7.659142 4.060523 3.647490 0.000000 3.344487 5.440889 5.372508 6.132522 7.272942 2.873140 3.368587 7.775880 5.769581 7.710387 6.142221 8.059818 8.812736 10.669746 10.055680 9.618550 4.613940 3.926822 4.210145 6.490412 2.142267 4.932176 6.076181 3.428400 6.538146 7.071911 2.806747 8.300086 1.109631 4.105596 9.608790 2.194934 5.596562 6.070208 7.422461 3.380794 2.465431 1.794751 0.000000 4.474163 7.464864 5.824176 6.952468 8.282336 5.102376 6.704883 9.548306 8.326611 10.736978 9.317125 10.158611 11.718420 12.737879 12.339207 11.114242 3.956783 5.786913 2.117364 2.626252 3.461263 6.516714 7.524258 5.692276 8.708152 9.793890 2.176772 10.755119 4.599299 1.106172 11.686997 4.796613 2.676271 4.054796 5.077321 2.386658 2.592647 5.497657 4.870007 0.000000 3.417204 7.245776 5.579617 5.980587 7.691781 5.031779 6.086433 8.525280 7.283094 9.848250 8.742530 9.765607 11.181991 12.156022 11.471934 10.397450 2.904067 4.453500 2.127617 2.769136 2.719300 6.072695 6.788552 5.182191 7.819940 9.055547 2.190497 10.158282 4.022880 1.103071 10.988139 4.247614 2.754072 4.098010 5.144522 2.590712 3.097589 4.672077 4.660113 1.793449 0.000000 4.518740 7.779319 7.184700 7.731229 9.254976 5.068579 5.695139 9.664866 7.692021 9.912129 8.574816 10.442842 11.270059 13.001768 12.230093 11.730323 5.407766 4.979136 2.531566 4.793651 2.765228 7.033359 8.047909 5.564274 8.595060 9.361474 3.011431 10.661666 2.198153 3.352529 11.862242 1.101843 3.647625 3.693828 5.003026 4.082968 2.651206 3.098717 2.578622 4.183099 3.977952 0.000000 4.069467 7.874812 7.286672 7.176001 8.974543 5.448930 5.433260 8.917559 6.910673 9.228436 8.265994 10.296633 10.953365 12.624874 11.568722 11.254459 5.112990 3.974427 3.277113 5.249586 2.764640 6.958972 7.663133 5.487841 7.996308 8.873253 3.676206 10.302733 2.184793 3.920848 11.386689 1.102307 4.221022 4.273287 5.462620 4.685848 3.799146 2.494797 3.108350 4.968673 4.077910 1.783374 0.000000 4.843510 7.773761 7.636127 7.860687 9.354244 5.320329 5.282327 9.362803 7.195941 9.185754 7.997353 10.216762 10.684292 12.639512 11.714853 11.547493 6.118077 4.819858 4.243971 6.463231 3.440616 7.147272 8.040799 5.601116 8.262120 8.847445 4.243853 10.239681 2.166134 4.897944 11.490854 1.105591 5.320813 5.199745 6.412631 5.196807 3.930569 2.505622 2.495909 5.818204 5.351937 1.796421 1.797400 0.000000 6.600389 10.312924 9.274271 9.762231 11.470586 7.584818 8.428558 11.954135 10.154235 12.562851 11.340508 13.017759 14.019437 15.553180 14.737392 14.071437 6.958005 7.081117 2.481128 3.374280 4.966882 9.417295 10.346328 8.077895 11.042245 11.999650 4.702248 13.289550 4.975073 3.965085 14.375677 3.774933 2.204976 1.094920 2.152447 5.731213 4.516436 5.796956 5.466316 4.438597 4.439344 2.944565 3.631452 4.314518 0.000000 8.793991 12.675146 11.440172 11.828738 13.631630 9.981834 10.855525 14.098019 12.402644 14.890530 13.767032 15.364949 16.432615 17.854105 16.984396 16.253940 8.908239 9.215852 4.514044 4.042526 7.298784 11.706876 12.555325 10.438957 13.294442 14.348400 6.932141 15.641486 7.440329 5.865723 16.650600 6.214266 3.483118 2.144506 1.094777 7.867459 6.837198 8.201269 7.978235 6.084643 6.136038 5.452317 5.882688 6.682363 2.515974 0.000000 8.310206 12.204589 10.695084 11.118533 12.900237 9.633285 10.682715 13.550428 12.082785 14.656306 13.547037 14.860505 16.134308 17.312690 16.521286 15.583344 8.090438 8.907454 4.060653 2.670071 7.005387 11.153744 11.945399 10.051564 12.840254 14.010763 6.435074 15.219590 7.519202 5.099370 16.122903 6.579020 2.698010 2.133875 1.096303 7.204953 6.542268 8.312185 8.100784 5.113548 5.212309 5.808738 6.215897 7.298364 3.121063 1.878792 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H12F15NO4S</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="1.910827"
                                 y3="-0.089362"
                                 z3="-0.659876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-1.644833"
                                 y3="-0.24035"
                                 z3="2.078413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-0.240275"
                                 y3="-1.894738"
                                 z3="1.372861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-0.927217"
                                 y3="-1.514911"
                                 z3="-1.251553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-2.642603"
                                 y3="-1.994387"
                                 z3="0.184048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="1.086275"
                                 y3="0.380015"
                                 z3="2.018929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="-0.093136"
                                 y3="1.633869"
                                 z3="0.527641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a8"
                                 x3="-3.326296"
                                 y3="-0.517704"
                                 z3="-1.99148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a9"
                                 x3="-1.723815"
                                 y3="1.047636"
                                 z3="-1.552713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a10"
                                 x3="-4.193878"
                                 y3="1.931543"
                                 z3="-1.114298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a11"
                                 x3="-2.989531"
                                 y3="1.757467"
                                 z3="0.814161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a12"
                                 x3="-4.465406"
                                 y3="-0.441989"
                                 z3="1.625697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a13"
                                 x3="-5.660257"
                                 y3="1.430075"
                                 z3="1.09526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a14"
                                 x3="-7.086052"
                                 y3="-0.728149"
                                 z3="0.470042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a15"
                                 x3="-6.302184"
                                 y3="0.141066"
                                 z3="-1.472388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a16"
                                 x3="-5.389097"
                                 y3="-1.756916"
                                 z3="-0.616108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.115485"
                                 y3="-1.691355"
                                 z3="-0.733223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a18"
                                 x3="1.508216"
                                 y3="0.827313"
                                 z3="-1.92528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a19"
                                 x3="6.383687"
                                 y3="-0.121386"
                                 z3="0.307934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a20"
                                 x3="7.741856"
                                 y3="-1.91633"
                                 z3="-0.323045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a21"
                                 x3="3.4130"
                                 y3="0.594645"
                                 z3="0.094752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.818351"
                                 y3="-0.659222"
                                 z3="0.991639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.755971"
                                 y3="-0.976752"
                                 z3="-0.237322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.350663"
                                 y3="0.337895"
                                 z3="0.811019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.620849"
                                 y3="0.13964"
                                 z3="-0.950471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.680454"
                                 y3="1.01149"
                                 z3="-0.169716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.07701"
                                 y3="-0.310118"
                                 z3="1.071195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.922307"
                                 y3="0.352149"
                                 z3="0.552395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.39521"
                                 y3="2.070927"
                                 z3="0.297684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.260252"
                                 y3="-1.077277"
                                 z3="0.479295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.933848"
                                 y3="-0.511472"
                                 z3="-0.292609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="4.764333"
                                 y3="2.687099"
                                 z3="-0.044318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="7.600362"
                                 y3="-0.68762"
                                 z3="-0.118913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="8.627633"
                                 y3="0.373281"
                                 z3="-0.271042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="9.890438"
                                 y3="0.072926"
                                 z3="-0.670942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.356887"
                                 y3="-1.060679"
                                 z3="1.449118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.405547"
                                 y3="0.299582"
                                 z3="1.932906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.628976"
                                 y3="2.491261"
                                 z3="-0.378917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.105069"
                                 y3="2.309018"
                                 z3="1.341912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.580287"
                                 y3="-1.881455"
                                 z3="1.168129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.005153"
                                 y3="-1.529795"
                                 z3="-0.493802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.567291"
                                 y3="2.259717"
                                 z3="0.577503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.016864"
                                 y3="2.50259"
                                 z3="-1.101325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.718021"
                                 y3="3.77797"
                                 z3="0.129424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="8.31236"
                                 y3="1.39807"
                                 z3="-0.049095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="10.653671"
                                 y3="0.848925"
                                 z3="-0.788571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="10.171708"
                                 y3="-0.964293"
                                 z3="-0.887604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a36" order="S"/>
                           <bond atomRefs2="a27 a37" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a39" order="S"/>
                           <bond atomRefs2="a29 a38" order="S"/>
                           <bond atomRefs2="a30 a40" order="S"/>
                           <bond atomRefs2="a30 a41" order="S"/>
                           <bond atomRefs2="a32 a44" order="S"/>
                           <bond atomRefs2="a32 a43" order="S"/>
                           <bond atomRefs2="a32 a42" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a34 a45" order="S"/>
                           <bond atomRefs2="a35 a47" order="S"/>
                           <bond atomRefs2="a35 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 12 F 15 N 1 O 4 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">563.1951479999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7F15.C7H12NO4S/c8-1(9)2(10,11)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)22;1-3-7(9)12-6-5-8(4-2)13(10)11/h;3H,1,4-6H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,25,26,28,31,6,7,2,3,4,5,8,9,10,11,12,13,14,15,16;35,32,34,29,27,30,33,21,20,17,18,19,1/E:(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21,22);(10,11)/CRV:1.3;1.3,3.3,7.3,9.1,10.1,11.1,13.3/rA:47S3FFFFFFFFFFFFFFFO1O1OO1NCCC3CCCCCCCCC3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;s1;s1;;;s1;s2s3;s4s5s22;s6s7s22;s8s9s23;s10s11s25;s21;s12s13s26;s21;s19s27;s14s15s16s28;s29;s19s20;s33;s34;s27;s27;s29;s29;s30;s30;s32;s32;s32;s34;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3270191 0.0418735 0.0411850</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= 28441 NPrTT= 149010 LenC2= 19368 LenP2D= 57088.</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= 382 RedAO= T EigKep= 2.14D-03 NBF= 382</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 382 1.00D-06 EigRej= -1.00D+00 NBFU= 382</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= 329 331 332 332 332 MxSgAt= 47 MxSgA2= 47.</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">-2788.17663212297</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2783.33962101964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">4.837011103331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2786.44112404719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.101503027547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2788.81443917002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.373315122832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2788.33001402546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.484425144557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2789.07251813681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.742504111353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2789.25079907305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.178280936238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2789.27312552639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022326453338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2789.28169458736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008569060970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2789.28393476143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002240174072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2789.28442612852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000491367085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2789.28446119204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035063526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2789.28447480021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013608165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2789.28461796629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000143166079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2789.28462052147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002555185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2789.28461889414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001627330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2789.28462147090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002576753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2789.28462191541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000444512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2789.28462192323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2789.28462192653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2789.28462192711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2789.28462192725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2789.28462192707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000183</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">-2789.28462193</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.778347999334e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.625508769942e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.859085864468e+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=      461620 IEndB=      461620 NGot=   939524096 MDV=   939225423</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939225423 LenY=   939079058</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=    47.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     48 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=11111111111111111111111111111111111111111111111</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= 939523240 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= 560000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 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 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 0 Test12= 3.42D-14 1.00D-09 XBig12= 6.46D+02 1.51D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 141 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 1 Test12= 3.42D-14 1.00D-09 XBig12= 3.80D+02 4.24D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 2 Test12= 3.42D-14 1.00D-09 XBig12= 1.56D+00 2.04D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 3 Test12= 3.42D-14 1.00D-09 XBig12= 1.95D-03 3.16D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 4 Test12= 3.42D-14 1.00D-09 XBig12= 6.33D-07 5.39D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">27 vectors produced by pass 5 Test12= 3.42D-14 1.00D-09 XBig12= 1.27D-10 8.30D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.42D-14 1.00D-09 XBig12= 3.78D-14 1.73D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 720 with 144 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 224.33 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">315.882 6.658 192.874 -14.734 -1.014 164.229</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">506.019 -12.525 427.598 -38.102 -5.384 362.849</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">PT9455.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-25T03:51:53.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="143">-88.33372 -24.35852 -24.35835 -24.35770 -24.35724 -24.35706 -24.35621 -24.35540 -24.35488 -24.35479 -24.35453 -24.35451 -24.35420 -24.35209 -24.34822 -24.34797 -18.82291 -18.81107 -18.81049 -18.77323 -14.08421 -10.21502 -10.17185 -10.17081 -10.17065 -10.16831 -10.16290 -10.14257 -10.04299 -9.97761 -9.97679 -9.96902 -9.94043 -9.93502 -9.90954 -7.92509 -5.94525 -5.94352 -5.94161 -1.25321 -1.23704 -1.22703 -1.22051 -1.21352 -1.20445 -1.19614 -1.17419 -1.16956 -1.16768 -1.16516 -1.16400 -1.16142 -1.16027 -1.15334 -1.02145 -1.01847 -0.94501 -0.92821 -0.88699 -0.82219 -0.79908 -0.76416 -0.74881 -0.73085 -0.72551 -0.71029 -0.68833 -0.66202 -0.65150 -0.62641 -0.62149 -0.60323 -0.58993 -0.58792 -0.58522 -0.58250 -0.58027 -0.57581 -0.56859 -0.56519 -0.56161 -0.55254 -0.54515 -0.53899 -0.53474 -0.53100 -0.52848 -0.52287 -0.50730 -0.49253 -0.47852 -0.47570 -0.45632 -0.45301 -0.45259 -0.44961 -0.44772 -0.44370 -0.44056 -0.43612 -0.43269 -0.42918 -0.42590 -0.42513 -0.42375 -0.42080 -0.41926 -0.41631 -0.41594 -0.41493 -0.41292 -0.41102 -0.40991 -0.40908 -0.40652 -0.40553 -0.40420 -0.40382 -0.40054 -0.39750 -0.39552 -0.39511 -0.39159 -0.39020 -0.38813 -0.38586 -0.37955 -0.37472 -0.36945 -0.36868 -0.35754 -0.35541 -0.35439 -0.33446 -0.32251 -0.29881 -0.28424 -0.27975 -0.27836 -0.27265 -0.26862 -0.24845 -0.24366</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="239">-0.16408 -0.10620 -0.10592 -0.10505 -0.08857 -0.08297 -0.07545 -0.06406 -0.05173 -0.03906 -0.02128 -0.00515 0.00142 0.00671 0.00842 0.01638 0.02925 0.03870 0.03959 0.04710 0.05804 0.06142 0.06787 0.07264 0.07803 0.08210 0.09054 0.09874 0.10277 0.10951 0.11535 0.12151 0.12366 0.12503 0.13469 0.14126 0.14438 0.15106 0.15718 0.16242 0.16919 0.17273 0.17981 0.18671 0.19746 0.20285 0.20339 0.21218 0.21963 0.22255 0.22698 0.23066 0.23571 0.24346 0.25490 0.26168 0.26684 0.27010 0.27364 0.28371 0.28632 0.29566 0.29972 0.30497 0.30896 0.31452 0.31880 0.33017 0.33171 0.34188 0.34346 0.35412 0.36294 0.37128 0.37592 0.37997 0.39506 0.39954 0.40222 0.40695 0.41745 0.42356 0.43584 0.44377 0.45758 0.46077 0.46699 0.47678 0.51062 0.52150 0.52532 0.54343 0.55325 0.55883 0.58507 0.58648 0.59955 0.61341 0.62029 0.63078 0.64558 0.66672 0.67752 0.68086 0.69476 0.70450 0.70829 0.71059 0.71885 0.72062 0.72555 0.74288 0.74573 0.75218 0.76078 0.77021 0.77553 0.77824 0.79522 0.80473 0.81434 0.82064 0.82922 0.83742 0.84270 0.84918 0.85023 0.86069 0.86575 0.86977 0.88419 0.88600 0.89449 0.90307 0.90442 0.92123 0.92701 0.93556 0.94166 0.95188 0.96500 0.97376 0.98423 0.98723 0.99505 1.00082 1.00658 1.01697 1.01941 1.03001 1.03518 1.04607 1.05979 1.06625 1.07140 1.07562 1.07927 1.08816 1.09393 1.10174 1.10611 1.11309 1.11577 1.12911 1.13432 1.14560 1.15167 1.15954 1.16837 1.18637 1.19256 1.20270 1.21625 1.24912 1.27235 1.27897 1.30342 1.30992 1.33298 1.34948 1.39280 1.41951 1.52380 1.64221 1.73096 1.74078 1.75487 1.82823 1.83315 1.87249 1.93956 1.96510 1.96820 1.98038 2.01749 2.03596 2.05809 2.07545 2.08344 2.11282 5.05141 5.08347 5.10092 7.28746 22.08595 22.20067 22.28944 22.29572 22.35573 22.39996 22.41386 22.42677 22.45780 22.48309 22.49780 22.59269 22.61372 22.65543 31.41973 41.39336 41.40723 41.49299 41.53481 52.84094 52.85256 52.88089 52.88447 52.91556 52.93376 52.94055 52.94630 52.95304 52.96285 52.96874 52.97756 52.97873 52.98216 53.00299 191.51924</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="47">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="47">S F F F F F F F F F F F F F F F O O O O N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="47">1.014185 -0.133401 -0.118692 -0.115521 -0.124646 -0.144148 -0.115111 -0.125806 -0.111456 -0.117995 -0.125714 -0.120860 -0.124328 -0.121894 -0.122489 -0.124533 -0.492029 -0.479656 -0.288110 -0.238643 -0.342889 0.253184 0.266568 0.122803 0.244934 0.256420 -0.397342 0.208759 -0.317005 -0.205001 0.373986 -0.648212 0.274927 -0.209654 -0.467345 0.258132 0.247046 0.258148 0.231055 0.235125 0.263034 0.242838 0.238546 0.217238 0.244476 0.231113 0.249965</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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">S F F F F F F F F F F F F F F F O O O O N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">1.014185 -0.133401 -0.118692 -0.115521 -0.124646 -0.144148 -0.115111 -0.125806 -0.111456 -0.117995 -0.125714 -0.120860 -0.124328 -0.121894 -0.122489 -0.124533 -0.492029 -0.479656 -0.288110 -0.238643 -0.342889 0.253184 0.266568 0.122803 0.244934 0.256420 0.107836 0.208759 0.172198 0.293159 0.373986 0.050410 0.274927 0.034821 0.013733</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">1.63858014e+00 1.51707610e+00 1.24764087e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.15881523e+02 6.65805174e+00 1.92874044e+02 -1.47336200e+01 -1.01408834e+00 1.64228890e+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">-11.5913 -3.6774 -0.9987 -0.0007 0.0006 0.0016 5.6017 9.7246 16.2590</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="135">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="135">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
