<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000206326</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Nov-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.5687"
                        y3="-2.25274"
                        z3="0.63348"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-5.75637"
                        y3="-2.0774"
                        z3="-0.49093"/>
                  <atom elementType="F"
                        id="a3"
                        x3="5.58773"
                        y3="-0.86716"
                        z3="-0.74909"/>
                  <atom elementType="F"
                        id="a4"
                        x3="4.01861"
                        y3="-1.82782"
                        z3="-1.78636"/>
                  <atom elementType="F"
                        id="a5"
                        x3="4.33248"
                        y3="0.2525"
                        z3="-2.02357"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.30352"
                        y3="0.34289"
                        z3="0.44977"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-2.02546"
                        y3="1.94263"
                        z3="-0.03689"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.76704"
                        y3="1.6851"
                        z3="0.23824"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.0968"
                        y3="0.07149"
                        z3="0.76525"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.56749"
                        y3="-0.45767"
                        z3="0.04638"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.17892"
                        y3="-0.75286"
                        z3="0.36432"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.21965"
                        y3="2.81968"
                        z3="0.33917"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.95857"
                        y3="0.89337"
                        z3="-0.14688"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.99235"
                        y3="-0.20743"
                        z3="-0.2763"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.51662"
                        y3="0.10229"
                        z3="2.10494"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.33957"
                        y3="-0.43246"
                        z3="0.03922"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.53114"
                        y3="-1.48479"
                        z3="-0.07214"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.30413"
                        y3="1.22262"
                        z3="-0.4558"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.90992"
                        y3="3.0654"
                        z3="-0.99834"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.86099"
                        y3="-0.13506"
                        z3="2.3951"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.77604"
                        y3="-0.39914"
                        z3="1.36929"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.83314"
                        y3="-1.12091"
                        z3="-0.3753"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.24507"
                        y3="0.21664"
                        z3="-0.57104"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.2976"
                        y3="-0.71524"
                        z3="-1.08872"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.32721"
                        y3="3.7426"
                        z3="0.65114"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.96746"
                        y3="2.6339"
                        z3="1.13834"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.63585"
                        y3="-0.26567"
                        z3="-1.30829"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.79981"
                        y3="0.28812"
                        z3="2.90654"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.24287"
                        y3="-2.53277"
                        z3="0.07363"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.57148"
                        y3="2.27252"
                        z3="-0.59825"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.5701"
                        y3="3.94095"
                        z3="-0.94252"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.18113"
                        y3="3.26091"
                        z3="-1.79783"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.52607"
                        y3="2.21432"
                        z3="-1.3125"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.20109"
                        y3="-0.12359"
                        z3="3.43223"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.82193"
                        y3="-0.58342"
                        z3="1.6242"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.28614"
                        y3="0.44473"
                        z3="-0.80849"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
               </bondArray>
               <formula concise="C17H12F4N2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">340.25391279999974</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/C17H12F4N2S/c1-2-15-22-14-7-6-11(18)9-13(14)16(24)23(15)12-5-3-4-10(8-12)17(19,20)21/h3-9H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,12,20,21,15,23,18,14,17,16,22,9,10,13,8,11,24,2,3,4,5,7,6,1/E:(19,20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,22.2,24.1/rA:36S1FFFFNN2C3C3C3C3CC3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;;s1s6s10;s8;s7s10;s9;s9;s14;s10;s13;s12;s15;s16s20;s2s17;s18s22;s3s4s5s16;s12;s12;s14;s15;s17;s18;s19;s19;s19;s20;s21;s23;/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-25709.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=000206326.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000206326</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">32 19 19 19 19 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="36">0 1 1 1 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 3 4 5 6 6 6 7 7 8 9 9 10 10 10 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">11 22 24 24 24 8 9 11 8 13 12 14 15 11 13 17 19 25 26 18 16 27 20 28 21 24 22 29 23 30 31 32 33 21 34 35 23 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.6415 1.3344 1.3427 1.3425 1.346 1.4357 1.4608 1.4051 1.3136 1.4085 1.507 1.4017 1.4043 1.4548 1.4197 1.4134 1.525 1.1172 1.1101 1.4193 1.4019 1.0934 1.3957 1.0913 1.4003 1.5067 1.3855 1.0966 1.3823 1.0927 1.098 1.0993 1.0967 1.3998 1.0915 1.0922 1.4132 1.0919</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">8 8 9 8 6 6 7 6 6 14 11 11 13 1 1 6 8 8 8 19 19 25 7 7 10 9 9 16 9 9 20 14 14 21 10 10 22 13 13 23 12 12 12 31 31 32 15 15 21 16 16 20 2 2 17 18 18 22 3 3 3 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">9 11 11 13 7 12 12 14 15 15 13 17 17 6 10 10 19 25 26 25 26 26 10 18 18 16 27 27 20 28 28 21 24 24 22 29 29 23 30 30 31 32 33 32 33 33 21 34 34 20 35 35 17 23 23 22 36 36 4 5 16 5 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">120.9971 121.2628 117.7398 120.3294 121.5628 118.8564 119.5807 119.2716 119.2435 121.4842 119.0631 121.4433 119.4936 118.0984 125.1749 116.7262 111.0338 108.6732 111.3009 109.4724 110.6968 105.4826 121.0513 118.182 120.7667 118.602 120.2409 121.1465 118.8542 120.5392 120.5946 120.6325 118.2104 121.1566 117.9188 120.2713 121.8099 119.6487 118.8957 121.4555 110.8573 111.4944 112.3647 107.0829 107.1937 107.5867 120.6256 119.728 119.6442 119.7907 121.0763 119.1315 118.7439 117.6949 123.5612 118.611 121.0067 120.3823 103.7301 103.4223 116.285 103.9044 114.3576 113.6717</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="89">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">9 9 11 11 8 8 11 11 8 8 9 9 13 13 8 8 6 6 6 7 7 7 6 6 15 15 6 6 14 14 13 13 17 17 11 11 17 17 11 11 13 13 8 8 8 25 25 25 26 26 26 7 7 10 10 9 9 27 27 9 9 28 28 14 14 24 24 14 14 14 21 21 21 10 10 29 29 13 13 30 30 15 15 34 34 2 2 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">8 8 8 8 9 9 9 9 11 11 11 11 8 8 13 13 12 12 12 12 12 12 14 14 14 14 15 15 15 15 11 11 11 11 13 13 13 13 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 16 16 16 16 20 20 20 20 21 21 21 21 24 24 24 24 24 24 22 22 22 22 23 23 23 23 21 21 21 21 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">7 12 7 12 14 15 14 15 1 10 1 10 6 12 10 18 19 25 26 19 25 26 16 27 16 27 20 28 20 28 1 6 1 6 7 18 7 18 22 29 22 29 31 32 33 31 32 33 31 32 33 23 30 23 30 21 24 21 24 21 34 21 34 20 35 20 35 3 4 5 3 4 5 2 23 2 23 22 36 22 36 16 35 16 35 18 36 18 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">-179.523 0.3376 0.3122 -179.8272 -92.3783 87.3177 87.7809 -92.5231 -179.4676 0.2803 0.3728 -179.8793 -0.7164 179.4241 0.5257 -179.5229 87.2306 -152.3082 -36.5731 -92.9061 27.5551 143.2902 178.4088 -2.7622 -1.2801 177.5489 -178.8877 2.3672 0.8013 -177.9438 179.2769 -0.4511 -0.6606 179.6115 0.0742 -179.876 -179.9871 0.0627 179.9007 -0.1196 -0.0365 179.9432 175.6201 56.418 -64.4575 55.6333 -63.5689 175.5557 -60.2321 -179.4343 59.6903 179.9967 0.0441 -0.0517 179.9957 0.9607 -179.2825 -177.8573 1.8995 0.0105 -179.4418 178.7549 -0.6974 -0.1819 179.3732 -179.9315 -0.3764 177.1954 -61.8612 57.2484 -3.0491 117.8943 -122.9961 -179.9919 0.0002 0.0287 -179.9792 0.015 -179.9633 179.9663 -0.0119 -0.3139 -179.8776 179.1389 -0.4248 -179.9971 -0.0186 0.0108 179.9892</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">201</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</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">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 14878 NPrTT= 76784 LenC2= 12480 LenP2D= 39515.</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= 272 RedAO= T EigKep= 4.38D-04 NBF= 272</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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 23 out of a maximum of 201</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="102">0.00023 0.00248 0.00435 0.01081 0.01295 0.01502 0.01582 0.01699 0.01710 0.01831 0.01912 0.01985 0.02020 0.02065 0.02083 0.02085 0.02095 0.02097 0.02103 0.02113 0.02125 0.02138 0.02191 0.02215 0.03025 0.03919 0.04593 0.05457 0.05529 0.05685 0.06614 0.09301 0.10640 0.10884 0.12929 0.15268 0.15620 0.15814 0.15994 0.16001 0.16004 0.16009 0.16022 0.16058 0.16140 0.18803 0.20507 0.22017 0.22240 0.23052 0.23484 0.23701 0.24401 0.24807 0.24887 0.24973 0.25000 0.25032 0.25182 0.25449 0.25908 0.26944 0.29977 0.30681 0.31943 0.31968 0.32580 0.33674 0.33817 0.33936 0.34149 0.34458 0.34500 0.34538 0.34632 0.34647 0.34657 0.35062 0.36380 0.36897 0.38045 0.39321 0.40393 0.40744 0.41428 0.41899 0.42139 0.43229 0.43661 0.43952 0.44782 0.45277 0.46090 0.46404 0.46574 0.47296 0.48977 0.50476 0.52626 0.55447 0.61424 2.31906</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.20197285D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00119686 0.00000162 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000158 0.00000075 0.00000075</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="191">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="191">3.23667 2.65813 2.67489 2.68595 2.68012 2.68639 2.76047 2.69036 2.50090 2.65007 2.86533 2.65892 2.66789 2.77553 2.71536 2.68634 2.93519 2.08441 2.08354 2.69048 2.66886 2.06706 2.66617 2.06833 2.67234 2.84061 2.63373 2.06730 2.64774 2.06602 2.08646 2.08531 2.08597 2.66753 2.06763 2.06727 2.67666 2.06660 2.08819 2.14559 2.04932 2.07403 2.13643 2.08789 2.05853 2.08585 2.08565 2.11168 2.08569 2.11128 2.08621 2.11839 2.17053 1.99426 1.95962 1.85235 1.94614 1.89662 1.91931 1.88662 2.13031 2.06042 2.09245 2.07626 2.09797 2.10883 2.08593 2.08778 2.10939 2.10860 2.08241 2.09170 2.06740 2.08808 2.12771 2.10326 2.05905 2.12088 1.91718 1.92491 1.95328 1.89123 1.88101 1.89463 2.09921 2.09267 2.09130 2.08461 2.09450 2.10405 2.07412 2.05548 2.15359 2.06347 2.12853 2.09119 1.84779 1.86219 1.96499 1.84564 1.97074 1.96305 -3.12831 0.04166 -0.00138 -3.11460 -1.56070 1.57790 1.59475 -1.54982 -3.13214 0.00850 -0.00490 3.13573 -0.00723 3.10644 0.00817 -3.13634 1.63363 -2.57973 -0.52925 -1.48085 0.58898 2.63946 3.12357 -0.03463 -0.01499 3.10999 -3.12642 0.02917 0.01214 -3.11545 3.13332 -0.00727 -0.00527 3.13732 -0.00063 -3.13926 3.13801 -0.00062 3.13945 -0.00202 0.00086 -3.14061 3.04578 0.96236 -1.14875 1.00222 -1.08120 3.09087 -1.05967 3.14010 1.02899 -3.13894 0.00298 -0.00019 -3.14146 0.01019 3.11858 -3.11468 -0.00630 -0.00432 -3.14130 3.12310 -0.01389 -0.00263 -3.13611 -3.11084 0.03887 2.69373 -1.49806 0.58912 -0.48075 1.61065 -2.58535 -3.14133 -0.00031 0.00014 3.14115 0.00073 -3.14119 -3.14119 0.00007 -0.00035 3.13308 3.13664 -0.01311 3.14053 -0.00074 -0.00049 3.14142</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="191">0.00008 -0.00010 -0.00005 0.00021 -0.00006 0.00003 -0.00001 -0.00005 -0.00004 -0.00001 0.00000 -0.00011 0.00008 0.00004 0.00001 -0.00003 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00015 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00010 0.00000 -0.00001 -0.00001 0.00001 0.00007 0.00002 -0.00009 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00005 -0.00035 0.00030 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00004 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00010 0.00003 -0.00001 0.00006 -0.00015 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00004 -0.00004 -0.00005 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00001 -0.00003 0.00000 0.00003 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00003 -0.00004 -0.00002 0.00003 -0.00005 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="191">0.00001 -0.00013 -0.00028 0.00028 0.00010 0.00010 -0.00004 -0.00011 -0.00005 -0.00001 0.00000 -0.00016 0.00012 0.00002 0.00001 -0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00017 -0.00001 -0.00010 0.00000 -0.00021 -0.00006 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00015 0.00000 -0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00004 -0.00003 -0.00001 0.00003 -0.00007 0.00018 -0.00011 -0.00003 0.00003 0.00000 -0.00004 -0.00001 0.00005 0.00012 -0.00002 -0.00005 -0.00006 0.00003 -0.00002 -0.00002 0.00002 0.00000 0.00012 0.00008 -0.00018 0.00000 0.00000 0.00001 -0.00001 -0.00106 0.00103 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 -0.00005 0.00001 0.00009 -0.00002 -0.00001 -0.00001 0.00009 -0.00004 -0.00005 -0.00009 0.00003 0.00006 0.00000 0.00003 -0.00002 0.00002 -0.00003 0.00001 0.00008 0.00024 0.00027 -0.00044 0.00040 -0.00057 -0.00080 -0.00085 -0.00016 -0.00022 0.00185 0.00154 0.00125 0.00093 0.00000 0.00017 0.00062 0.00079 -0.00003 0.00002 0.00021 0.00020 0.00036 0.00034 0.00028 0.00031 0.00029 0.00023 -0.00055 0.00039 -0.00023 0.00071 0.00038 0.00010 0.00006 -0.00022 0.00018 0.00000 0.00000 -0.00017 -0.00019 -0.00018 -0.00002 -0.00001 0.00021 0.00015 0.00004 -0.00002 -0.00014 -0.00008 -0.00014 -0.00015 -0.00009 -0.00014 -0.00011 -0.00005 -0.00010 -0.00002 0.00003 -0.00003 0.00002 0.00034 -0.00058 -0.00061 -0.00153 0.00000 -0.00016 0.00029 0.00013 -0.00028 0.00002 0.00068 0.00098 0.00221 0.00280 0.00211 0.00129 0.00188 0.00119 0.00001 -0.00003 0.00007 0.00003 0.00004 0.00005 -0.00001 0.00000 0.00011 -0.00020 0.00027 -0.00004 -0.00005 -0.00006 -0.00001 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="191">0.00010 0.00010 0.00010 0.00012 -0.00004 -0.00002 0.00004 -0.00010 0.00002 0.00000 -0.00006 -0.00009 0.00006 0.00003 0.00005 0.00000 0.00005 0.00001 -0.00002 -0.00002 0.00008 0.00001 -0.00002 0.00000 -0.00018 -0.00007 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00004 0.00000 0.00001 -0.00005 -0.00001 0.00021 0.00003 -0.00025 -0.00001 0.00000 0.00004 -0.00004 0.00023 -0.00018 -0.00005 -0.00003 0.00006 -0.00003 -0.00005 0.00003 0.00002 -0.00018 0.00014 0.00004 0.00005 -0.00010 0.00007 0.00000 -0.00002 0.00001 0.00000 0.00007 -0.00007 0.00001 -0.00002 0.00002 0.00008 -0.00052 0.00045 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00010 0.00009 -0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00006 -0.00003 0.00010 -0.00004 -0.00002 0.00006 -0.00004 0.00002 0.00001 0.00000 0.00007 0.00012 0.00006 -0.00027 0.00002 0.00088 0.00077 0.00063 0.00053 -0.00138 -0.00096 -0.00115 -0.00074 -0.00044 -0.00070 -0.00067 -0.00093 -0.00011 0.00000 -0.00029 -0.00039 -0.00052 -0.00047 -0.00028 -0.00062 -0.00057 -0.00038 0.00041 -0.00007 -0.00002 -0.00049 -0.00057 -0.00051 -0.00015 -0.00009 0.00004 0.00030 0.00018 0.00045 0.00017 0.00028 0.00003 0.00014 -0.00022 -0.00017 -0.00008 -0.00002 0.00027 0.00016 0.00019 0.00017 0.00006 0.00010 0.00011 0.00000 0.00004 0.00002 0.00002 -0.00008 -0.00008 0.00017 0.00043 0.00065 0.00091 0.00016 0.00012 0.00010 0.00006 -0.00016 -0.00042 -0.00040 -0.00066 0.00018 0.00008 -0.00001 0.00043 0.00033 0.00023 0.00016 -0.00003 0.00010 -0.00009 -0.00003 -0.00003 -0.00003 -0.00004 -0.00001 0.00025 0.00003 0.00029 -0.00011 -0.00010 0.00009 0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="191">0.00011 -0.00003 -0.00017 0.00040 0.00006 0.00007 0.00001 -0.00020 -0.00004 -0.00001 -0.00007 -0.00025 0.00018 0.00004 0.00007 -0.00002 0.00003 0.00003 -0.00002 -0.00004 0.00026 0.00000 -0.00012 0.00000 -0.00039 -0.00013 0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00019 0.00000 -0.00001 -0.00006 -0.00001 0.00023 0.00001 -0.00024 0.00003 -0.00002 0.00003 -0.00001 0.00016 0.00000 -0.00016 -0.00006 0.00009 -0.00003 -0.00008 0.00002 0.00007 -0.00006 0.00012 -0.00001 -0.00001 -0.00008 0.00005 -0.00001 0.00000 0.00001 0.00012 0.00014 -0.00025 0.00000 -0.00002 0.00002 0.00007 -0.00157 0.00148 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00003 -0.00005 0.00001 -0.00001 0.00007 -0.00003 0.00001 0.00012 -0.00005 -0.00007 -0.00015 -0.00001 0.00016 -0.00004 0.00001 0.00004 -0.00002 -0.00001 0.00002 0.00008 0.00031 0.00039 -0.00037 0.00013 -0.00054 0.00008 -0.00008 0.00047 0.00031 0.00047 0.00057 0.00010 0.00019 -0.00044 -0.00053 -0.00005 -0.00014 -0.00014 0.00002 -0.00008 -0.00019 -0.00016 -0.00013 0.00000 -0.00031 -0.00028 -0.00015 -0.00014 0.00032 -0.00024 0.00022 -0.00019 -0.00041 -0.00009 -0.00031 0.00021 0.00030 0.00019 0.00028 -0.00002 0.00010 0.00001 0.00013 -0.00002 -0.00001 -0.00004 -0.00004 0.00013 0.00008 0.00006 0.00002 -0.00003 -0.00005 0.00001 -0.00004 -0.00006 0.00000 0.00005 -0.00011 -0.00006 0.00051 -0.00014 0.00004 -0.00062 0.00016 -0.00004 0.00039 0.00019 -0.00044 -0.00039 0.00028 0.00033 0.00240 0.00288 0.00210 0.00172 0.00221 0.00142 0.00017 -0.00006 0.00017 -0.00006 0.00001 0.00002 -0.00004 -0.00004 0.00010 0.00005 0.00030 0.00025 -0.00015 -0.00016 0.00008 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="191">3.23679 2.65810 2.67472 2.68635 2.68018 2.68646 2.76047 2.69015 2.50086 2.65006 2.86527 2.65867 2.66808 2.77558 2.71542 2.68632 2.93522 2.08444 2.08352 2.69044 2.66911 2.06707 2.66605 2.06833 2.67195 2.84048 2.63374 2.06729 2.64777 2.06603 2.08645 2.08531 2.08597 2.66773 2.06763 2.06725 2.67661 2.06659 2.08842 2.14560 2.04909 2.07406 2.13641 2.08792 2.05852 2.08601 2.08565 2.11152 2.08562 2.11137 2.08619 2.11830 2.17055 1.99433 1.95956 1.85247 1.94613 1.89661 1.91924 1.88668 2.13030 2.06042 2.09246 2.07637 2.09811 2.10858 2.08593 2.08776 2.10942 2.10867 2.08084 2.09318 2.06739 2.08807 2.12772 2.10326 2.05908 2.12084 1.91713 1.92492 1.95327 1.89130 1.88099 1.89465 2.09933 2.09262 2.09123 2.08446 2.09449 2.10421 2.07407 2.05549 2.15362 2.06345 2.12853 2.09121 1.84787 1.86251 1.96539 1.84526 1.97087 1.96251 -3.12823 0.04158 -0.00091 -3.11428 -1.56023 1.57847 1.59485 -1.54963 -3.13258 0.00797 -0.00495 3.13559 -0.00737 3.10646 0.00809 -3.13653 1.63347 -2.57985 -0.52925 -1.48116 0.58870 2.63931 3.12343 -0.03431 -0.01523 3.11022 -3.12661 0.02876 0.01205 -3.11576 3.13354 -0.00697 -0.00508 3.13760 -0.00064 -3.13916 3.13802 -0.00049 3.13943 -0.00203 0.00081 -3.14065 3.04591 0.96243 -1.14870 1.00224 -1.08123 3.09082 -1.05966 3.14006 1.02893 -3.13894 0.00303 -0.00030 -3.14152 0.01071 3.11843 -3.11464 -0.00692 -0.00415 -3.14134 3.12348 -0.01370 -0.00307 -3.13650 -3.11056 0.03919 2.69613 -1.49518 0.59122 -0.47903 1.61285 -2.58393 -3.14115 -0.00037 0.00031 3.14109 0.00074 -3.14117 -3.14124 0.00003 -0.00025 3.13313 3.13694 -0.01286 3.14038 -0.00090 -0.00041 3.14149</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000348 0.000047 0.008071 0.001197</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">-7.564448e-07</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="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 3 4 5 6 6 6 7 7 8 9 9 10 10 10 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">11 22 24 24 24 8 9 11 8 13 12 14 15 11 13 17 19 25 26 18 16 27 20 28 21 24 22 29 23 30 31 32 33 21 34 35 23 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.7128 1.4066 1.4155 1.4213 1.4183 1.4216 1.4608 1.4237 1.3234 1.4024 1.5163 1.407 1.4118 1.4687 1.4369 1.4215 1.5532 1.103 1.1026 1.4237 1.4123 1.0938 1.4109 1.0945 1.4141 1.5032 1.3937 1.094 1.4011 1.0933 1.1041 1.1035 1.1038 1.4116 1.0941 1.094 1.4164 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-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="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">8 8 9 8 6 6 7 6 6 14 11 11 13 1 1 6 8 8 8 19 19 25 7 7 10 9 9 16 9 9 20 14 14 21 10 10 22 13 13 23 12 12 12 31 31 32 15 15 21 16 16 20 2 2 17 18 18 22 3 3 3 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">9 11 11 13 7 12 12 14 15 15 13 17 17 6 10 10 19 25 26 25 26 26 10 18 18 16 27 27 20 28 28 21 24 24 22 29 29 23 30 30 31 32 33 32 33 33 21 34 34 20 35 35 17 23 23 22 36 36 4 5 16 5 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">119.6443 122.9331 117.4175 118.8332 122.4087 119.6273 117.9449 119.5106 119.4988 120.9904 119.501 120.9676 119.5312 121.3747 124.3624 114.2629 112.2778 106.1318 111.5057 108.6682 109.9686 108.0955 122.0579 118.0535 119.8884 118.9609 120.205 120.8272 119.5148 119.6209 120.8594 120.8142 119.313 119.8455 118.453 119.638 121.909 120.508 117.9747 121.5174 109.8466 110.2892 111.9148 108.3597 107.774 108.5544 120.2756 119.9014 119.8225 119.4393 120.0058 120.5532 118.8382 117.7703 123.3915 118.2279 121.9558 119.8163 105.8705 106.6959 112.5858 105.7471 112.9153 112.4746</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="88">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">9 9 11 11 8 8 11 11 8 8 9 9 13 13 8 8 6 6 6 7 7 7 6 6 15 15 6 6 14 14 13 13 17 17 11 11 17 17 11 11 13 13 8 8 8 25 25 25 26 26 26 7 7 10 10 9 9 27 27 9 9 28 28 14 14 24 24 14 14 14 21 21 21 10 10 29 29 13 13 30 30 15 15 34 34 2 2 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">8 8 8 8 9 9 9 9 11 11 11 11 8 8 13 13 12 12 12 12 12 12 14 14 14 14 15 15 15 15 11 11 11 11 13 13 13 13 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 16 16 16 16 20 20 20 20 21 21 21 21 24 24 24 24 24 24 22 22 22 22 23 23 23 23 21 21 21 21 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">7 12 7 12 14 15 14 15 1 10 1 10 6 12 10 18 19 25 26 19 25 26 16 27 16 27 20 28 20 28 1 6 1 6 7 18 7 18 22 29 22 29 31 32 33 31 32 33 31 32 33 23 30 23 30 21 24 21 24 21 34 21 34 20 35 20 35 3 4 5 3 4 5 2 23 2 23 22 36 22 36 16 35 16 35 18 36 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">-179.2388 2.387 -0.0791 -178.4533 -89.4218 90.4071 91.3727 -88.7984 -179.4582 0.4868 -0.2808 179.6641 -0.4145 177.9858 0.468 -179.6989 93.6 -147.8074 -30.3238 -84.8463 33.7463 151.2299 178.9676 -1.9842 -0.8587 178.1895 -179.1308 1.6715 0.6955 -178.5022 179.5263 -0.4168 -0.3018 179.7551 -0.036 -179.8662 179.7946 -0.0356 179.8772 -0.1157 0.0492 -179.9437 174.5101 55.1391 -65.8187 57.4227 -61.9483 177.094 -60.7144 179.9146 58.9568 -179.8478 0.1705 -0.0109 -179.9925 0.5841 178.6813 -178.458 -0.3608 -0.2473 -179.9834 178.9402 -0.7959 -0.1509 -179.6859 -178.238 2.227 154.3392 -85.8327 33.7543 -27.5449 92.2832 -148.1298 -179.9847 -0.0179 0.008 179.9748 0.0418 -179.9768 -179.9772 0.0042 -0.02 179.5124 179.7163 -0.7513 179.9391 -0.0426 -0.028</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.568702"
                                 y3="-2.252745"
                                 z3="0.633479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-5.756371"
                                 y3="-2.077404"
                                 z3="-0.490931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="5.587729"
                                 y3="-0.86716"
                                 z3="-0.749094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="4.018615"
                                 y3="-1.827815"
                                 z3="-1.786358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="4.332483"
                                 y3="0.252498"
                                 z3="-2.023567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.303518"
                                 y3="0.342892"
                                 z3="0.44977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.025456"
                                 y3="1.942625"
                                 z3="-0.036885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.767035"
                                 y3="1.685095"
                                 z3="0.238237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.096797"
                                 y3="0.071488"
                                 z3="0.765247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.567485"
                                 y3="-0.457673"
                                 z3="0.046379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.178923"
                                 y3="-0.752855"
                                 z3="0.364315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.219648"
                                 y3="2.819677"
                                 z3="0.339166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.958567"
                                 y3="0.893368"
                                 z3="-0.14688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.99235"
                                 y3="-0.207429"
                                 z3="-0.276298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.516619"
                                 y3="0.102288"
                                 z3="2.104943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.339574"
                                 y3="-0.432463"
                                 z3="0.039221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.531135"
                                 y3="-1.484786"
                                 z3="-0.072142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.304126"
                                 y3="1.222615"
                                 z3="-0.455797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.909921"
                                 y3="3.065395"
                                 z3="-0.998338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.860989"
                                 y3="-0.135057"
                                 z3="2.395098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.776043"
                                 y3="-0.399135"
                                 z3="1.369293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.833135"
                                 y3="-1.120909"
                                 z3="-0.375302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.245066"
                                 y3="0.216636"
                                 z3="-0.571035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.297602"
                                 y3="-0.715243"
                                 z3="-1.08872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.327208"
                                 y3="3.742601"
                                 z3="0.651141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.96746"
                                 y3="2.633897"
                                 z3="1.138338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.635851"
                                 y3="-0.265669"
                                 z3="-1.308288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.79981"
                                 y3="0.288124"
                                 z3="2.90654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.242865"
                                 y3="-2.532769"
                                 z3="0.073628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.571478"
                                 y3="2.272521"
                                 z3="-0.59825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.570099"
                                 y3="3.940952"
                                 z3="-0.942515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.181133"
                                 y3="3.260908"
                                 z3="-1.797831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.52607"
                                 y3="2.214315"
                                 z3="-1.312496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.201089"
                                 y3="-0.123591"
                                 z3="3.432226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.821926"
                                 y3="-0.583422"
                                 z3="1.624195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.286138"
                                 y3="0.444731"
                                 z3="-0.808489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                        </bondArray>
                        <formula concise="C17H12F4N2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">340.25391279999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H12F4N2S/c1-2-15-22-14-7-6-11(18)9-13(14)16(24)23(15)12-5-3-4-10(8-12)17(19,20)21/h3-9H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,12,20,21,15,23,18,14,17,16,22,9,10,13,8,11,24,2,3,4,5,7,6,1/E:(19,20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,22.2,24.1/rA:36S1FFFFNN2C3C3C3C3CC3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;;s1s6s10;s8;s7s10;s9;s9;s14;s10;s13;s12;s15;s16s20;s2s17;s18s22;s3s4s5s16;s12;s12;s14;s15;s17;s18;s19;s19;s19;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 5.311022 0.000000 6.460108 11.411395 0.000000 5.203811 9.863609 2.112083 0.000000 6.112099 10.467206 2.110345 2.117188 0.000000 2.615608 6.039566 6.132560 5.328515 5.255290 0.000000 4.491397 5.503319 8.146332 7.335371 6.872177 2.400219 0.000000 3.962592 6.291388 6.918949 6.272318 5.759616 1.435654 1.313635 0.000000 2.862396 7.291202 4.831434 4.319150 4.275501 1.460845 3.727336 2.520979 0.000000 2.749928 3.616798 8.204144 6.972297 7.238686 2.434990 2.462145 2.805331 3.771438 0.000000 1.641490 4.841374 6.858595 5.726721 6.090017 1.405097 2.853628 2.475712 2.453404 1.454758 0.000000 5.141749 7.770667 6.602528 6.367824 5.393360 2.533851 2.439493 1.506986 2.916072 4.312176 3.836615 0.000000 4.027213 4.095310 8.746502 7.666407 7.555930 2.776383 1.408451 2.361770 4.237150 1.419720 2.477600 3.748061 0.000000 3.401470 7.974055 3.685856 3.001946 2.956468 2.470028 4.563202 3.385351 1.401651 4.578082 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4379944 0.1155857 0.1064146</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <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">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="272">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="272">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="272">0.74101 1.22739 0.97734 1.00817 1.06395 0.86038 1.80706 1.79425 1.79666 0.21003 0.21255 0.21220 0.80447 0.63409 0.66116 0.81544 0.38301 0.70108 1.13092 0.86136 1.02450 0.90594 1.28257 1.27434 1.39021 0.40228 0.39793 0.49276 1.13094 0.86128 1.02845 0.89178 1.12937 1.41003 1.40992 0.29845 0.49330 0.48444 1.13095 0.86128 1.02809 0.89897 1.40999 1.21263 1.32443 0.48940 0.35072 0.42666 1.13095 0.86129 1.02725 0.89970 1.41313 1.27430 1.26001 0.49896 0.39247 0.38414 1.15924 0.83087 0.82322 0.76210 0.97096 0.98117 1.12027 0.15567 0.04665 0.41199 1.15968 0.83032 0.88197 0.73750 0.94114 1.12474 0.88726 -0.09366 0.26502 0.27981 1.17449 0.81402 0.78052 0.31566 0.91092 0.83713 0.77127 0.04196 0.06793 0.19055 1.17436 0.81391 0.76194 0.35806 0.80298 0.82761 0.94454 -0.13587 0.19277 -0.16601 1.17428 0.81378 0.75345 0.40857 0.90240 0.92602 0.80509 -0.15480 -0.28216 0.18606 1.17442 0.81377 0.76163 0.63052 0.90520 0.90288 0.77046 0.20930 0.08897 0.27412 1.17422 0.81417 0.72363 0.66581 0.90487 0.88923 0.89906 0.12424 0.17134 0.10868 1.17433 0.81384 0.76234 0.39203 0.90922 0.88503 0.80115 -0.01328 0.04595 0.20775 1.17434 0.81389 0.75379 0.55339 0.91207 0.76587 0.95317 0.03002 0.20780 0.26552 1.17438 0.81400 0.75757 0.53180 0.93684 0.76065 0.92552 0.09517 0.21781 0.11274 1.17425 0.81401 0.75476 0.39837 0.90606 0.83083 0.90735 -0.10489 0.21569 -0.17933 1.17430 0.81399 0.74846 0.58304 0.90179 0.96299 0.78160 0.12004 0.19973 0.22119 1.17437 0.81399 0.75532 0.54269 0.90729 0.95685 0.75978 0.03993 0.14571 0.21618 1.17421 0.81434 0.72635 0.68887 0.92077 0.93308 0.87017 0.21232 0.22208 0.13468 1.17438 0.81411 0.75661 0.51869 0.91462 0.76051 0.94849 -0.04728 0.21861 0.12215 1.17436 0.81402 0.75241 0.58624 0.95674 0.75658 0.91245 0.17036 0.22050 0.05547 1.17442 0.81393 0.78377 0.27902 0.85262 0.83413 0.84247 -0.03979 -0.06560 0.17416 1.17434 0.81409 0.75324 0.54453 0.95222 0.90657 0.77912 0.17171 0.04019 0.23998 1.17463 0.81375 0.82296 0.26176 0.80502 0.72940 0.84752 0.10647 0.08453 0.11995 0.50358 0.24649 0.50972 0.25682 0.51020 0.19338 0.51329 0.21872 0.49988 0.20388 0.51134 0.21835 0.51279 0.25229 0.51066 0.24677 0.51652 0.23452 0.51543 0.24034 0.51216 0.21840 0.51014 0.22503</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.2988 4.1633 2.6528</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.9457</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-148.4464 -150.8366 -138.7205</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.4152 14.4430 -0.1363</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.4452 -4.8354 7.2806 -2.4152 14.4430 -0.1363</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-64.1533 52.4167 16.7143 15.5316 62.0042 42.2682 16.4810 13.0207 -6.8599 -1.2291</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9033.5134 -2028.0535 -976.4227 -279.3530 319.0494 30.5420 35.0462 63.9859 39.6169 -1930.5940 -1663.4430 -534.9710 -67.5063 -2.3574 3.7548</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.624649"
                                 y3="-2.403875"
                                 z3="0.637997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-5.870041"
                                 y3="-2.064166"
                                 z3="-0.484682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="5.680572"
                                 y3="-0.318493"
                                 z3="-0.693733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="4.407344"
                                 y3="-2.035139"
                                 z3="-1.439541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="4.050709"
                                 y3="0.054658"
                                 z3="-2.234145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.304681"
                                 y3="0.309239"
                                 z3="0.447915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.992783"
                                 y3="1.954119"
                                 z3="-0.035417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.735778"
                                 y3="1.648388"
                                 z3="0.243689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.09494"
                                 y3="0.04186"
                                 z3="0.769532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.575191"
                                 y3="-0.459096"
                                 z3="0.051648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.184569"
                                 y3="-0.807348"
                                 z3="0.371204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.272854"
                                 y3="2.778672"
                                 z3="0.308436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.932877"
                                 y3="0.919016"
                                 z3="-0.142158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.016588"
                                 y3="-0.172755"
                                 z3="-0.271751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.503246"
                                 y3="0.006273"
                                 z3="2.120519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.371025"
                                 y3="-0.408422"
                                 z3="0.051584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.572834"
                                 y3="-1.465017"
                                 z3="-0.065083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.279034"
                                 y3="1.26615"
                                 z3="-0.44941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.842023"
                                 y3="3.140817"
                                 z3="-1.090647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.858471"
                                 y3="-0.233657"
                                 z3="2.430959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.79888"
                                 y3="-0.441905"
                                 z3="1.399034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.876363"
                                 y3="-1.075487"
                                 z3="-0.367587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.260935"
                                 y3="0.273356"
                                 z3="-0.565069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.356874"
                                 y3="-0.66829"
                                 z3="-1.053018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.2710"
                                 y3="3.652387"
                                 z3="0.705308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.097833"
                                 y3="2.545001"
                                 z3="1.001582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.680813"
                                 y3="-0.171642"
                                 z3="-1.312783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.762931"
                                 y3="0.151879"
                                 z3="2.913417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.302635"
                                 y3="-2.514692"
                                 z3="0.083031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.516416"
                                 y3="2.323973"
                                 z3="-0.590653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.494164"
                                 y3="4.028254"
                                 z3="-1.011787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.020372"
                                 y3="3.374253"
                                 z3="-1.789293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.442353"
                                 y3="2.318286"
                                 z3="-1.516711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.181794"
                                 y3="-0.262845"
                                 z3="3.475831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.852214"
                                 y3="-0.620433"
                                 z3="1.634283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.301614"
                                 y3="0.513183"
                                 z3="-0.800499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                        </bondArray>
                        <formula concise="C17H12F4N2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">340.25391279999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H12F4N2S/c1-2-15-22-14-7-6-11(18)9-13(14)16(24)23(15)12-5-3-4-10(8-12)17(19,20)21/h3-9H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,12,20,21,15,23,18,14,17,16,22,9,10,13,8,11,24,2,3,4,5,7,6,1/E:(19,20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,22.2,24.1/rA:36S1FFFFNN2C3C3C3C3CC3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;;s1s6s10;s8;s7s10;s9;s9;s14;s10;s13;s12;s15;s16s20;s2s17;s18s22;s3s4s5s16;s12;s12;s14;s15;s17;s18;s19;s19;s19;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 5.374937 0.000000 6.773340 11.683653 0.000000 5.456471 10.321687 2.263672 0.000000 6.012699 10.294236 2.273448 2.264031 0.000000 2.738521 6.121766 6.125412 5.591223 5.121296 0.000000 4.617076 5.601926 8.029853 7.671204 6.705680 2.406019 0.000000 4.072918 6.377635 6.776204 6.546245 5.620506 1.421574 1.323417 0.000000 2.992642 7.383722 4.826906 4.490651 4.214120 1.460777 3.720042 2.491781 0.000000 2.816130 3.704043 8.290536 7.311863 7.027897 2.429523 2.484026 2.803891 3.773086 0.000000 1.712773 4.926030 6.964427 6.004645 5.910925 1.423676 2.905899 2.499662 2.464951 1.468749 0.000000 5.270002 7.862396 6.311909 6.581961 5.306332 2.539902 2.435412 1.516269 2.894577 4.319773 3.871377 0.000000 4.120457 4.200432 8.719356 8.018047 7.341253 2.761780 1.402358 2.346935 4.221836 1.436904 2.510071 3.733372 0.000000 3.575146 8.113056 3.691083 3.247756 2.835551 2.477605 4.544722 3.340323 1.407041 4.612050 3.326185 3.476801 5.070105 0.000000 3.540427 8.089446 5.047330 5.027442 5.045295 2.481530 4.545810 3.351457 1.411788 4.596786 3.308539 3.533229 5.062805 2.453269 0.000000 4.504567 9.403529 2.428496 2.437953 2.429191 3.766023 5.861707 4.597086 2.428738 5.946432 4.584183 4.452214 6.445061 1.412298 2.817989 0.000000 3.172944 2.410850 9.345333 8.117722 8.070480 3.753928 3.766687 4.223449 4.975478 1.421547 2.515291 5.739140 2.469636 5.740583 5.719104 7.024755 0.000000 5.292077 3.691010 10.087842 9.345161 8.604511 4.185254 2.423145 3.630586 5.644848 2.476008 3.814252 4.856103 1.423743 6.460408 6.451867 7.847203 2.847052 0.000000 5.990238 8.515329 5.961202 6.294740 4.596480 3.420517 3.249290 2.548971 3.623227 5.093286 4.672482 1.553235 4.481729 3.609702 4.535876 4.505290 6.461923 5.490973 0.000000 4.478469 9.382891 4.211312 4.541487 4.823665 3.772629 5.865496 4.609216 2.438501 5.936045 4.573607 4.501627 6.441219 2.831452 1.410877 2.440221 7.007722 7.841551 5.277769 0.000000 4.898582 9.983393 2.817032 3.311514 3.675592 4.278792 6.429770 5.125161 2.818083 6.514946 5.101446 4.898406 7.038745 2.457749 2.447721 1.414144 7.585023 8.460904 5.270428 1.411597 0.000000 4.566496 1.406624 10.589065 9.394532 9.189879 4.845904 4.195698 4.993756 6.180450 2.418902 3.774527 6.467301 2.793922 6.952473 6.932553 8.284931 1.393710 2.418008 7.141426 8.268506 8.875935 0.000000 5.487266 2.416916 10.958258 9.978450 9.462576 5.058841 3.712992 4.798108 6.498608 2.851324 4.319871 6.136973 2.452669 7.297081 7.282710 8.680773 2.474189 1.401123 6.763479 8.669371 9.297825 1.416430 0.000000 5.539617 10.337372 1.415493 1.421346 1.418256 4.993842 6.944832 5.743130 3.803448 7.022647 5.723228 5.514918 7.515961 2.516520 4.320829 1.503188 8.030633 8.870474 5.183135 3.817357 2.524909 9.267594 9.676107 0.000000 6.066952 8.089765 7.290159 7.670412 6.345171 3.353211 2.529293 2.108346 3.860806 4.758241 4.564588 1.103023 3.908337 4.562829 4.294754 5.493803 6.138683 4.805396 2.173931 5.279470 5.814500 6.686797 6.158827 6.570934 0.000000 5.252667 8.485556 5.663497 6.155455 5.038969 2.696707 3.313068 2.177257 2.513876 4.839223 4.104263 1.102563 4.494285 3.138740 2.803840 3.846116 6.247652 5.714152 2.190402 3.586629 4.046632 7.118538 6.931717 5.016769 1.785437 0.000000 3.755471 7.828332 4.050045 3.304945 2.552749 2.696941 4.432362 3.402208 2.173676 4.478601 3.383836 3.648980 4.883240 1.093843 3.442491 2.185035 5.552511 6.191319 3.424222 3.925090 3.451551 6.686321 6.996067 2.734125 4.743991 3.616117 0.000000 3.692532 7.775232 6.116860 6.083834 6.108709 2.691330 4.420142 3.407802 2.172228 4.439152 3.343010 3.731775 4.856340 3.438363 1.094512 3.912311 5.503151 6.162111 4.997253 2.184650 3.444260 6.638753 6.957124 5.414953 4.265948 3.081283 4.336812 0.000000 2.737129 2.667741 9.280338 7.873498 8.126655 4.134665 4.658327 4.893445 5.132827 2.180742 2.735740 6.391763 3.460894 5.822772 5.796819 6.998221 1.093967 3.941018 7.109184 6.976755 7.513975 2.179676 3.468168 7.960395 6.900065 6.768187 5.680927 5.625878 0.000000 6.245637 4.593397 10.534316 9.967745 9.013683 4.782937 2.610326 3.930110 6.208499 3.453459 4.672423 4.894100 2.163942 7.001106 6.997036 8.371987 3.939926 1.093293 5.443353 8.370219 8.986272 3.425734 2.181741 9.375643 4.633330 5.839851 6.719762 6.698358 5.033865 0.000000 6.970182 9.572196 6.043293 6.740499 4.880527 4.381512 4.173025 3.494656 4.384497 6.150354 5.698361 2.189987 5.479261 4.297564 5.097818 4.933301 7.533044 6.424586 1.104107 5.646036 5.577284 8.188210 7.741458 5.500394 2.491083 2.531950 4.214803 5.564909 8.186455 6.261709 0.000000 6.300362 8.122522 6.846496 6.973477 5.240346 3.808553 3.024179 2.771893 4.336719 4.982025 4.858541 2.195207 4.178866 4.343855 5.369249 5.378135 6.269176 4.972351 1.103499 6.235572 6.245448 6.767529 6.245517 5.974070 2.526913 3.104444 3.944300 5.748963 7.016242 4.808562 1.790055 0.000000 5.586955 8.587320 5.058893 5.267772 3.527355 3.308800 3.758592 2.879588 3.244953 5.129743 4.498281 2.216044 4.794788 2.843405 4.310285 3.689750 6.447691 5.914423 1.103850 4.909369 4.655474 7.263908 7.072583 4.198699 3.106891 2.551842 2.509619 4.978049 6.959293 6.030302 1.783711 1.792038 0.000000 5.208293 10.043213 4.861302 5.366924 5.784431 4.653070 6.634760 5.426502 3.431014 6.701225 5.385194 5.267366 7.202489 3.925582 2.174124 3.432560 7.720641 8.567922 6.157285 1.094142 2.173924 8.964716 9.375289 4.696347 5.909875 4.283550 5.019172 2.517777 7.657005 9.082420 6.434309 7.137549 5.883313 0.000000 5.845449 11.024569 2.489378 3.412871 4.007853 5.372646 7.501347 6.189262 3.911973 7.595861 6.170337 5.855111 8.132238 3.445890 3.441624 2.178028 8.636122 9.554092 6.136276 2.181582 1.093950 9.942825 10.388060 2.732991 6.735526 4.951330 4.352516 4.353721 8.514468 10.069315 6.315733 7.143185 5.494723 2.511867 0.000000 6.542662 2.632246 12.011489 11.026517 10.461174 6.128893 4.607349 5.775599 7.576025 3.944326 5.413024 7.041719 3.456371 8.363167 8.348960 9.753735 3.449688 2.186562 7.617099 9.742035 10.381238 2.177757 1.093598 10.726742 6.963502 7.882106 8.028110 7.989462 4.352301 2.551456 8.554211 7.009347 7.983758 10.431885 11.472625 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4278142 0.1135633 0.1041056</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= 255 257 257 257 257 MxSgAt= 36 MxSgA2= 36.</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 14878 NPrTT= 76784 LenC2= 12445 LenP2D= 39320.</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= 272 RedAO= T EigKep= 4.55D-04 NBF= 272</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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= 257 257 257 257 257 MxSgAt= 36 MxSgA2= 36.</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">-1560.16269663709</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.17566700077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012970363685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.39001911524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.214352114468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.42360440506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033585289817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.50008528884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076480883785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.50364419450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003558905653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.50438831332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000744118824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.50457796857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000189655254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.50460445829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026489718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.50450667819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000097780104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.50450625310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000425083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.50450708257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000829466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.50450734199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000259418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.50450741885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.50450742264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.50450742329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.50450742329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.50450742328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1560.50450742</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.555378655267e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.016989615380e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.728083973691e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=699679666.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      243838 IEndB=      243838 NGot=   939524096 MDV=   250017503</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   250017503 LenY=   249943078</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  37128 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.17557881e-01 1.63797502e+00 1.04367983e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">16 9 9 9 9 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011802734 -0.054496399 0.007793344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039346921 -0.040291986 -0.004993218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.060212707 -0.005012400 0.038501625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029421442 -0.062229177 -0.027920970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011316736 0.060474261 -0.042171421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003802893 0.023215195 -0.004360689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008155499 0.005355572 -0.002363456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002846552 -0.009431447 0.008718399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010131065 0.003241606 -0.002901422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002049892 0.000626485 -0.000643585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003488569 0.022311451 -0.003059739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002344553 0.008041236 0.014346676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007590523 0.013234640 -0.000334421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003651489 0.002211725 -0.003642791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005690158 0.002073750 0.001473402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006431506 -0.002129237 -0.004732735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006024591 -0.003817983 0.001706135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007856324 0.010202093 0.000865373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006284158 0.004998684 -0.010685446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003867482 -0.000090540 0.010631893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010786247 -0.002108909 0.003175378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024153785 0.029637142 0.002644828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008762972 -0.003059277 -0.001531690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019573995 0.006570870 0.029152801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000114926 -0.008962964 -0.004209897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001284622 -0.001683019 -0.003810218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000635708 0.000070008 -0.000392144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002359626 0.000621586 0.000320310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000399554 0.001884865 -0.000201171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001408692 0.000511214 0.000230793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002900816 0.003326118 0.001178941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003652138 0.000255141 -0.001119046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002726979 -0.003406867 -0.000873095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000849013 0.000186572 0.001784443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001999984 -0.000347015 -0.002360183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001789190 -0.001982995 -0.000217004</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.062229177</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016221193</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.52625398407</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.53296025534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006706271269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.53295271562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007539718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.53299642558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043709954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.53300430922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007883647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.53301276254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008453320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.53293740882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000075353729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.53293787452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000465701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.53293768361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000190907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.53293793946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000255854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.53293794426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.53293794527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.53293794537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.53293794543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.53293794543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-1560.53293795</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.554071732149e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.959454272408e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.700132230366e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=699679666.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      243838 IEndB=      243838 NGot=   939524096 MDV=   250017503</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   250017503 LenY=   249943078</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  37128 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="272">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="272">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="272">-88.050316 -24.314875 -24.314135 -24.307633 -24.285762 -14.096842 -14.020003 -10.163498 -10.011474 -10.008583 -10.006935 -9.990266 -9.971064 -9.967367 -9.954407 -9.953922 -9.951848 -9.950670 -9.947747 -9.941649 -9.935781 -9.933684 -9.927939 -9.906256 -7.652174 -5.675519 -5.669549 -5.662286 -1.197099 -1.123231 -1.116283 -1.114945 -0.952951 -0.874723 -0.824562 -0.812683 -0.758991 -0.745650 -0.730780 -0.714932 -0.697210 -0.679007 -0.657952 -0.628396 -0.619645 -0.592415 -0.584982 -0.569097 -0.562615 -0.545477 -0.525492 -0.523768 -0.523397 -0.497373 -0.479762 -0.475698 -0.462621 -0.459771 -0.438645 -0.431505 -0.423823 -0.414575 -0.410918 -0.409845 -0.400898 -0.398866 -0.396805 -0.381359 -0.378906 -0.377502 -0.372878 -0.367809 -0.361930 -0.358797 -0.358194 -0.351407 -0.349268 -0.341171 -0.333585 -0.332770 -0.325545 -0.321605 -0.311394 -0.274974 -0.271641 -0.268663 -0.241472 -0.238105 -0.206679 -0.189876 -0.111398 -0.096875 -0.087052 -0.081555 -0.043107 -0.003624 0.020622 0.022477 0.030259 0.038633 0.052896 0.065734 0.076600 0.084872 0.093190 0.097467 0.101228 0.106479 0.112231 0.116276 0.126759 0.132454 0.134862 0.142690 0.146739 0.152773 0.159925 0.160096 0.167241 0.169274 0.176798 0.191078 0.193060 0.199657 0.207025 0.218414 0.228182 0.234830 0.235595 0.244082 0.251337 0.252562 0.259102 0.262637 0.266379 0.282085 0.284987 0.290092 0.293373 0.299144 0.303406 0.313663 0.314736 0.325665 0.331710 0.335019 0.338382 0.346967 0.350745 0.355107 0.359458 0.363941 0.367146 0.376420 0.378156 0.382616 0.383771 0.390038 0.393862 0.398996 0.408064 0.420735 0.429446 0.437606 0.437841 0.447341 0.459911 0.466716 0.472099 0.486813 0.497572 0.503942 0.518264 0.524319 0.534307 0.543304 0.555109 0.574431 0.585405 0.589547 0.608621 0.611000 0.617684 0.625877 0.645470 0.657718 0.667874 0.676898 0.688382 0.699223 0.731907 0.745287 0.751983 0.755191 0.768965 0.773937 0.800580 0.808538 0.841322 0.860828 0.869410 0.884300 0.888583 0.892938 0.896675 0.920229 0.933008 0.942062 0.950207 0.955906 0.961245 0.983766 0.997014 1.000560 1.011118 1.016590 1.035394 1.047313 1.060855 1.074808 1.082739 1.095216 1.102743 1.114812 1.127098 1.136002 1.147602 1.154825 1.170812 1.183984 1.215578 1.242240 1.255458 1.294790 1.347368 1.379250 1.412073 1.461860 1.484373 1.509016 1.805322 1.834255 1.929174 2.168021 5.140296 5.201993 5.236427 7.489216 22.228002 22.303287 22.394259 22.434566 22.471192 22.511692 22.530446 22.539471 22.586371 22.600469 22.610297 22.642130 22.648804 22.665133 22.679613 22.747024 22.751761 31.503079 31.544476 52.905288 52.919647 52.980982 53.049959 191.742841</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.554071732149D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10422.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-14T23:11:58.000+01:00</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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">S F F F F N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">0.089742 -0.162821 -0.137970 -0.133138 -0.142208 -0.262136 -0.013786 0.095566 0.425703 0.467315 -0.531266 -0.475244 0.021648 -0.429849 -0.326468 0.282891 -0.507135 -0.312111 -0.696868 -0.180893 -0.399130 0.350847 -0.375991 0.234015 0.249927 0.233455 0.296423 0.267992 0.296240 0.270309 0.234922 0.242566 0.248962 0.244228 0.269434 0.264826</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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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="272">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="272">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                                dataType="xsd:double"
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                           <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">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  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">22  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">23  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">24  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">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="272">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="272">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="272">0.74105 1.22734 0.97796 1.00809 1.07020 0.86539 1.80762 1.79106 1.79697 0.21007 0.21309 0.21236 0.80935 0.59266 0.66089 0.86169 0.37389 0.72775 1.13099 0.86132 1.02656 0.91706 1.25893 1.26372 1.39281 0.41876 0.42128 0.50489 1.13103 0.86124 1.03074 0.91159 1.12621 1.38870 1.39503 0.33719 0.49005 0.49178 1.13105 0.86123 1.03217 0.91281 1.41059 1.10749 1.38610 0.50071 0.32981 0.48342 1.13103 0.86124 1.03022 0.91435 1.39700 1.32628 1.18579 0.49700 0.45660 0.36757 1.15924 0.83089 0.82326 0.76835 0.97292 0.97984 1.11637 0.16320 0.03582 0.41461 1.15971 0.83028 0.88425 0.74847 0.93544 1.12227 0.88637 -0.09593 0.26493 0.28045 1.17449 0.81403 0.78080 0.31609 0.91321 0.83476 0.76968 0.02850 0.07049 0.18775 1.17436 0.81393 0.76105 0.36476 0.80254 0.82750 0.94215 -0.14135 0.20320 -0.18768 1.17432 0.81382 0.75193 0.43806 0.89772 0.91685 0.80133 -0.15319 -0.29147 0.19203 1.17454 0.81380 0.75486 0.68365 0.88307 0.87999 0.75206 0.20766 0.07409 0.27325 1.17423 0.81416 0.72471 0.66849 0.90693 0.88703 0.89354 0.12944 0.16144 0.11306 1.17435 0.81385 0.76276 0.39565 0.90881 0.88288 0.79613 -0.01847 0.05578 0.20871 1.17436 0.81391 0.75407 0.56759 0.90616 0.75871 0.95613 0.06118 0.20578 0.23997 1.17440 0.81400 0.75780 0.54706 0.93295 0.75127 0.92378 0.09404 0.21426 0.10722 1.17428 0.81404 0.75565 0.40277 0.90183 0.83015 0.90031 -0.13480 0.21720 -0.17491 1.17432 0.81399 0.75025 0.58518 0.89599 0.96556 0.77411 0.11541 0.19255 0.21866 1.17439 0.81401 0.75510 0.55335 0.90096 0.95247 0.75911 0.03458 0.15015 0.22004 1.17425 0.81436 0.72614 0.69668 0.92312 0.92400 0.85605 0.21767 0.21669 0.13224 1.17440 0.81413 0.75663 0.52977 0.90660 0.75557 0.94670 -0.03684 0.22411 0.11919 1.17439 0.81403 0.75425 0.58558 0.95587 0.74777 0.90516 0.16615 0.22051 0.03493 1.17452 0.81394 0.78046 0.33221 0.82890 0.82146 0.83696 -0.04033 -0.07163 0.18258 1.17437 0.81411 0.75394 0.55295 0.95116 0.89911 0.77263 0.16414 0.03832 0.23865 1.17489 0.81369 0.81319 0.37523 0.78002 0.69810 0.80481 0.10290 0.08057 0.11013 0.50883 0.24148 0.51255 0.25209 0.50885 0.20244 0.51157 0.22370 0.50010 0.20216 0.51080 0.21977 0.51025 0.25832 0.50867 0.24913 0.51318 0.24872 0.51347 0.24207 0.51081 0.22000 0.50855 0.22645</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">S F F F F N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">0.052583 -0.196318 -0.163564 -0.155374 -0.167068 -0.264507 -0.016227 0.110189 0.439541 0.458613 -0.496978 -0.473025 0.019537 -0.437875 -0.316793 0.313470 -0.486013 -0.314149 -0.681201 -0.190251 -0.358639 0.340931 -0.359377 0.246475 0.249694 0.235358 0.288704 0.264738 0.297736 0.269428 0.231424 0.242196 0.238101 0.244456 0.269182 0.265000</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">2.12819770e-02 1.81150055e+00 1.08055012e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0541 4.6044 2.7465</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.3616</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-152.3950 -151.9339 -138.7563</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.3527 14.3901 -0.8523</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.6999 -4.2389 8.9388 -4.3527 14.3901 -0.8523</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-49.4673 61.7627 15.1746 15.9066 73.6874 42.9088 18.7853 12.9221 -9.3199 -2.0472</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9384.7661 -2101.8924 -983.2645 -363.4299 300.9024 28.7633 66.5889 54.8572 70.4117 -1989.8095 -1688.1530 -547.5398 -69.4316 -7.3736 -4.0166</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1560.5329379</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.973E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.626E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.4942772,-3.1514863,6.6457635,-3.2361464,10.6987207,-0.633635</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H12F4N2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.021282 1.8115005 1.0805501</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.62464877"
                        y3="-2.40387516"
                        z3="0.63799713">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000039302 -0.000063646 0.000025363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000069282 0.000062921 0.000018018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000047454 -0.000028519 0.000004988</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000010661 -0.000188008 -0.000086097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000083652 -0.000050116 0.000062234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000015603 0.000056933 0.000024971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000029276 -0.000008580 0.000005776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000060154 0.000011090 0.000010250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000008041 -0.000057133 -0.000151172</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000054740 -0.000010288 0.000028982</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000076783 0.000034976 -0.000080568</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000012597 0.000013491 0.000019926</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000006217 0.000029081 -0.000054314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000058459 -0.000097409 -0.000019200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000074941 -0.000031372 0.000086801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000228350 0.000069714 0.000352045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000029313 0.000045854 0.000013707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000004754 -0.000017502 0.000022251</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000008592 0.000034659 -0.000009153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000127982 -0.000005952 0.000041746</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002923 0.000059129 -0.000153195</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000100603 -0.000081885 -0.000045209</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000021514 -0.000002744 0.000009016</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000667 0.000232788 -0.000077377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000019059 0.000013443 0.000001411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000004924 -0.000004839 -0.000025912</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000006607 0.000020825 -0.000010498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000004758 0.000018566 -0.000002340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000006249 -0.000008999 -0.000005520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000002632 -0.000001487 -0.000001733</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000006845 -0.000013019 0.000012215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000009942 -0.000011041 0.000000748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000327 -0.000015411 0.000003399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000000518 0.000010802 0.000000240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000011696 -0.000006290 -0.000013683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000006263 -0.000010029 -0.000008115</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="-5.87004055"
                        y3="-2.06416588"
                        z3="-0.48468174"/>
                  <atom elementType="F"
                        id="a3"
                        x3="5.68057249"
                        y3="-0.31849323"
                        z3="-0.69373286"/>
                  <atom elementType="F"
                        id="a4"
                        x3="4.40734369"
                        y3="-2.03513875"
                        z3="-1.43954073"/>
                  <atom elementType="F"
                        id="a5"
                        x3="4.05070879"
                        y3="0.05465832"
                        z3="-2.23414466"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.30468108"
                        y3="0.30923882"
                        z3="0.44791516"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.99278327"
                        y3="1.95411886"
                        z3="-0.03541712"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.73577807"
                        y3="1.6483877"
                        z3="0.24368871"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.09494021"
                        y3="0.04185982"
                        z3="0.76953249"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.57519073"
                        y3="-0.45909602"
                        z3="0.05164757"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.18456909"
                        y3="-0.80734752"
                        z3="0.3712041"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.27285368"
                        y3="2.77867202"
                        z3="0.30843649"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.93287708"
                        y3="0.9190163"
                        z3="-0.14215846"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.01658775"
                        y3="-0.17275466"
                        z3="-0.27175142"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.50324618"
                        y3="0.00627309"
                        z3="2.12051877"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.37102501"
                        y3="-0.40842199"
                        z3="0.05158393"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.57283438"
                        y3="-1.46501737"
                        z3="-0.06508321"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.27903411"
                        y3="1.26615046"
                        z3="-0.44940986"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.84202285"
                        y3="3.14081668"
                        z3="-1.0906475"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.85847124"
                        y3="-0.23365731"
                        z3="2.43095876"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.79887999"
                        y3="-0.44190534"
                        z3="1.39903375"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.87636298"
                        y3="-1.07548725"
                        z3="-0.36758674"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.26093485"
                        y3="0.27335619"
                        z3="-0.5650693"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.35687396"
                        y3="-0.66828955"
                        z3="-1.05301833"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.2710"
                        y3="3.65238651"
                        z3="0.70530755"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.09783297"
                        y3="2.54500123"
                        z3="1.00158245"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.68081263"
                        y3="-0.17164176"
                        z3="-1.312783"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.76293075"
                        y3="0.15187853"
                        z3="2.91341699"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.30263482"
                        y3="-2.51469232"
                        z3="0.083031"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.51641569"
                        y3="2.32397317"
                        z3="-0.59065344"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.49416405"
                        y3="4.02825404"
                        z3="-1.0117866"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.02037156"
                        y3="3.37425339"
                        z3="-1.78929338"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.44235345"
                        y3="2.31828558"
                        z3="-1.5167115"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.18179364"
                        y3="-0.26284469"
                        z3="3.475831"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.85221422"
                        y3="-0.62043342"
                        z3="1.63428261"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.30161366"
                        y3="0.51318252"
                        z3="-0.80049861"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">340.25391279999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H12F4N2S/c1-2-15-22-14-7-6-11(18)9-13(14)16(24)23(15)12-5-3-4-10(8-12)17(19,20)21/h3-9H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,12,20,21,15,23,18,14,17,16,22,9,10,13,8,11,24,2,3,4,5,7,6,1/E:(19,20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,22.2,24.1/rA:36S1FFFFNN2C3C3C3C3CC3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;;s1s6s10;s8;s7s10;s9;s9;s14;s10;s13;s12;s15;s16s20;s2s17;s18s22;s3s4s5s16;s12;s12;s14;s15;s17;s18;s19;s19;s19;s20;s21;s23;/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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000206326</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Nov-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">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H12F4N2S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.62465"
                        y3="-2.40388"
                        z3="0.6380"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-5.87004"
                        y3="-2.06417"
                        z3="-0.48468"/>
                  <atom elementType="F"
                        id="a3"
                        x3="5.68057"
                        y3="-0.31849"
                        z3="-0.69373"/>
                  <atom elementType="F"
                        id="a4"
                        x3="4.40734"
                        y3="-2.03514"
                        z3="-1.43954"/>
                  <atom elementType="F"
                        id="a5"
                        x3="4.05071"
                        y3="0.05466"
                        z3="-2.23415"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.30468"
                        y3="0.30924"
                        z3="0.44792"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.99278"
                        y3="1.95412"
                        z3="-0.03542"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.73578"
                        y3="1.64839"
                        z3="0.24369"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.09494"
                        y3="0.04186"
                        z3="0.76953"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.57519"
                        y3="-0.4591"
                        z3="0.05165"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.18457"
                        y3="-0.80735"
                        z3="0.3712"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.27285"
                        y3="2.77867"
                        z3="0.30844"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.93288"
                        y3="0.91902"
                        z3="-0.14216"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.01659"
                        y3="-0.17276"
                        z3="-0.27175"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.50325"
                        y3="0.00627"
                        z3="2.12052"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.37103"
                        y3="-0.40842"
                        z3="0.05158"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.57283"
                        y3="-1.46502"
                        z3="-0.06508"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.27903"
                        y3="1.26615"
                        z3="-0.44941"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.84202"
                        y3="3.14082"
                        z3="-1.09065"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.85847"
                        y3="-0.23366"
                        z3="2.43096"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.79888"
                        y3="-0.44191"
                        z3="1.39903"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.87636"
                        y3="-1.07549"
                        z3="-0.36759"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.26093"
                        y3="0.27336"
                        z3="-0.56507"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.35687"
                        y3="-0.66829"
                        z3="-1.05302"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.2710"
                        y3="3.65239"
                        z3="0.70531"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.09783"
                        y3="2.5450"
                        z3="1.00158"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.68081"
                        y3="-0.17164"
                        z3="-1.31278"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.76293"
                        y3="0.15188"
                        z3="2.91342"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.30263"
                        y3="-2.51469"
                        z3="0.08303"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.51642"
                        y3="2.32397"
                        z3="-0.59065"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.49416"
                        y3="4.02825"
                        z3="-1.01179"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.02037"
                        y3="3.37425"
                        z3="-1.78929"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.44235"
                        y3="2.31829"
                        z3="-1.51671"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.18179"
                        y3="-0.26285"
                        z3="3.47583"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.85221"
                        y3="-0.62043"
                        z3="1.63428"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.30161"
                        y3="0.51318"
                        z3="-0.8005"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
               </bondArray>
               <formula concise="C17H12F4N2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">340.25391279999974</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/C17H12F4N2S/c1-2-15-22-14-7-6-11(18)9-13(14)16(24)23(15)12-5-3-4-10(8-12)17(19,20)21/h3-9H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,12,20,21,15,23,18,14,17,16,22,9,10,13,8,11,24,2,3,4,5,7,6,1/E:(19,20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,22.2,24.1/rA:36S1FFFFNN2C3C3C3C3CC3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;;s1s6s10;s8;s7s10;s9;s9;s14;s10;s13;s12;s15;s16s20;s2s17;s18s22;s3s4s5s16;s12;s12;s14;s15;s17;s18;s19;s19;s19;s20;s21;s23;/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-26857.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=000206326-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">000206326</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">32 19 19 19 19 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="36">0 1 1 1 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000320 0.000078 0.078722 0.022762</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">-7.572694e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2144.7173740462</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">636</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">90</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">90</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.624649"
                                 y3="-2.403875"
                                 z3="0.637997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-5.870041"
                                 y3="-2.064166"
                                 z3="-0.484682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="5.680572"
                                 y3="-0.318493"
                                 z3="-0.693733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="4.407344"
                                 y3="-2.035139"
                                 z3="-1.439541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="4.050709"
                                 y3="0.054658"
                                 z3="-2.234145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.304681"
                                 y3="0.309239"
                                 z3="0.447915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.992783"
                                 y3="1.954119"
                                 z3="-0.035417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.735778"
                                 y3="1.648388"
                                 z3="0.243689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.09494"
                                 y3="0.04186"
                                 z3="0.769532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.575191"
                                 y3="-0.459096"
                                 z3="0.051648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.184569"
                                 y3="-0.807348"
                                 z3="0.371204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.272854"
                                 y3="2.778672"
                                 z3="0.308436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.932877"
                                 y3="0.919016"
                                 z3="-0.142158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.016588"
                                 y3="-0.172755"
                                 z3="-0.271751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.503246"
                                 y3="0.006273"
                                 z3="2.120519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.371025"
                                 y3="-0.408422"
                                 z3="0.051584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.572834"
                                 y3="-1.465017"
                                 z3="-0.065083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.279034"
                                 y3="1.26615"
                                 z3="-0.44941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.842023"
                                 y3="3.140817"
                                 z3="-1.090647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.858471"
                                 y3="-0.233657"
                                 z3="2.430959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.79888"
                                 y3="-0.441905"
                                 z3="1.399034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.876363"
                                 y3="-1.075487"
                                 z3="-0.367587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.260935"
                                 y3="0.273356"
                                 z3="-0.565069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.356874"
                                 y3="-0.66829"
                                 z3="-1.053018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.2710"
                                 y3="3.652387"
                                 z3="0.705308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.097833"
                                 y3="2.545001"
                                 z3="1.001582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.680813"
                                 y3="-0.171642"
                                 z3="-1.312783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.762931"
                                 y3="0.151879"
                                 z3="2.913417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.302635"
                                 y3="-2.514692"
                                 z3="0.083031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.516416"
                                 y3="2.323973"
                                 z3="-0.590653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.494164"
                                 y3="4.028254"
                                 z3="-1.011787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.020372"
                                 y3="3.374253"
                                 z3="-1.789293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.442353"
                                 y3="2.318286"
                                 z3="-1.516711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.181794"
                                 y3="-0.262845"
                                 z3="3.475831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.852214"
                                 y3="-0.620433"
                                 z3="1.634283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.301614"
                                 y3="0.513183"
                                 z3="-0.800499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                        </bondArray>
                        <formula concise="C17H12F4N2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">340.25391279999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H12F4N2S/c1-2-15-22-14-7-6-11(18)9-13(14)16(24)23(15)12-5-3-4-10(8-12)17(19,20)21/h3-9H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,12,20,21,15,23,18,14,17,16,22,9,10,13,8,11,24,2,3,4,5,7,6,1/E:(19,20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,22.2,24.1/rA:36S1FFFFNN2C3C3C3C3CC3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;;s1s6s10;s8;s7s10;s9;s9;s14;s10;s13;s12;s15;s16s20;s2s17;s18s22;s3s4s5s16;s12;s12;s14;s15;s17;s18;s19;s19;s19;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 5.374937 0.000000 6.773340 11.683653 0.000000 5.456472 10.321688 2.263672 0.000000 6.012700 10.294237 2.273448 2.264031 0.000000 2.738521 6.121766 6.125411 5.591223 5.121297 0.000000 4.617076 5.601927 8.029852 7.671204 6.705681 2.406019 0.000000 4.072918 6.377636 6.776203 6.546246 5.620507 1.421574 1.323417 0.000000 2.992642 7.383723 4.826906 4.490651 4.214120 1.460776 3.720042 2.491781 0.000000 2.816129 3.704043 8.290536 7.311864 7.027898 2.429523 2.484026 2.803892 3.773086 0.000000 1.712772 4.926031 6.964426 6.004645 5.910925 1.423676 2.905899 2.499663 2.464950 1.468749 0.000000 5.270001 7.862396 6.311908 6.581961 5.306332 2.539902 2.435412 1.516269 2.894577 4.319773 3.871377 0.000000 4.120457 4.200432 8.719356 8.018047 7.341253 2.761780 1.402358 2.346935 4.221835 1.436904 2.510071 3.733372 0.000000 3.575146 8.113057 3.691082 3.247756 2.835552 2.477605 4.544722 3.340323 1.407041 4.612051 3.326185 3.476801 5.070105 0.000000 3.540427 8.089447 5.047330 5.027442 5.045296 2.481530 4.545809 3.351457 1.411788 4.596786 3.308539 3.533229 5.062805 2.453269 0.000000 4.504567 9.403530 2.428496 2.437954 2.429191 3.766023 5.861707 4.597086 2.428738 5.946432 4.584183 4.452213 6.445061 1.412297 2.817989 0.000000 3.172944 2.410851 9.345333 8.117722 8.070480 3.753928 3.766687 4.223449 4.975477 1.421547 2.515290 5.739140 2.469635 5.740583 5.719103 7.024755 0.000000 5.292076 3.691010 10.087841 9.345161 8.604511 4.185254 2.423146 3.630586 5.644847 2.476008 3.814252 4.856103 1.423743 6.460408 6.451867 7.847203 2.847051 0.000000 5.990238 8.515330 5.961201 6.294741 4.596480 3.420517 3.249290 2.548971 3.623226 5.093286 4.672482 1.553234 4.481730 3.609703 4.535876 4.505290 6.461923 5.490973 0.000000 4.478469 9.382891 4.211312 4.541488 4.823666 3.772629 5.865496 4.609216 2.438502 5.936045 4.573607 4.501627 6.441219 2.831451 1.410877 2.440221 7.007721 7.841551 5.277769 0.000000 4.898583 9.983394 2.817032 3.311515 3.675593 4.278792 6.429770 5.125160 2.818083 6.514946 5.101446 4.898406 7.038745 2.457749 2.447721 1.414144 7.585022 8.460904 5.270428 1.411597 0.000000 4.566496 1.406625 10.589065 9.394532 9.189879 4.845904 4.195698 4.993756 6.180450 2.418902 3.774527 6.467301 2.793922 6.952473 6.932553 8.284931 1.393711 2.418008 7.141427 8.268506 8.875935 0.000000 5.487265 2.416916 10.958258 9.978450 9.462577 5.058842 3.712992 4.798109 6.498607 2.851324 4.319871 6.136973 2.452669 7.297081 7.282710 8.680773 2.474189 1.401123 6.763480 8.669371 9.297825 1.416429 0.000000 5.539617 10.337372 1.415493 1.421346 1.418257 4.993842 6.944832 5.743131 3.803448 7.022647 5.723228 5.514918 7.515961 2.516520 4.320829 1.503188 8.030633 8.870474 5.183135 3.817357 2.524909 9.267594 9.676107 0.000000 6.066952 8.089766 7.290159 7.670413 6.345172 3.353211 2.529293 2.108346 3.860806 4.758241 4.564589 1.103024 3.908338 4.562830 4.294755 5.493803 6.138683 4.805397 2.173932 5.279469 5.814500 6.686798 6.158828 6.570934 0.000000 5.252667 8.485557 5.663496 6.155455 5.038970 2.696706 3.313067 2.177257 2.513876 4.839223 4.104264 1.102562 4.494284 3.138739 2.803840 3.846116 6.247651 5.714152 2.190401 3.586629 4.046632 7.118537 6.931717 5.016769 1.785437 0.000000 3.755471 7.828333 4.050044 3.304945 2.552749 2.696941 4.432362 3.402209 2.173676 4.478602 3.383836 3.648980 4.883240 1.093844 3.442491 2.185035 5.552511 6.191319 3.424222 3.925090 3.451551 6.686321 6.996068 2.734125 4.743992 3.616117 0.000000 3.692532 7.775233 6.116860 6.083834 6.108709 2.691330 4.420141 3.407802 2.172229 4.439152 3.343011 3.731775 4.856340 3.438363 1.094511 3.912311 5.503151 6.162111 4.997253 2.184649 3.444259 6.638754 6.957125 5.414952 4.265948 3.081283 4.336812 0.000000 2.737129 2.667742 9.280337 7.873498 8.126656 4.134665 4.658327 4.893445 5.132826 2.180742 2.735740 6.391763 3.460893 5.822772 5.796819 6.998221 1.093967 3.941017 7.109184 6.976755 7.513975 2.179676 3.468167 7.960395 6.900065 6.768186 5.680927 5.625879 0.000000 6.245637 4.593397 10.534316 9.967746 9.013683 4.782937 2.610326 3.930110 6.208499 3.453459 4.672424 4.894100 2.163943 7.001106 6.997036 8.371988 3.939926 1.093293 5.443353 8.370219 8.986272 3.425733 2.181741 9.375644 4.633331 5.839851 6.719763 6.698358 5.033865 0.000000 6.970182 9.572196 6.043292 6.740499 4.880527 4.381512 4.173025 3.494656 4.384497 6.150354 5.698361 2.189987 5.479262 4.297564 5.097819 4.933301 7.533043 6.424586 1.104107 5.646036 5.577284 8.188210 7.741458 5.500394 2.491083 2.531950 4.214803 5.564909 8.186455 6.261709 0.000000 6.300361 8.122523 6.846495 6.973476 5.240345 3.808552 3.024178 2.771893 4.336718 4.982025 4.858541 2.195206 4.178866 4.343855 5.369249 5.378135 6.269176 4.972351 1.103499 6.235571 6.245447 6.767529 6.245518 5.974069 2.526913 3.104443 3.944299 5.748962 7.016242 4.808562 1.790055 0.000000 5.586955 8.587321 5.058893 5.267773 3.527357 3.308799 3.758591 2.879588 3.244953 5.129743 4.498281 2.216043 4.794788 2.843406 4.310285 3.689751 6.447690 5.914422 1.103850 4.909369 4.655474 7.263908 7.072583 4.198700 3.106891 2.551841 2.509620 4.978049 6.959293 6.030302 1.783711 1.792037 0.000000 5.208293 10.043214 4.861301 5.366925 5.784431 4.653070 6.634760 5.426502 3.431014 6.701225 5.385194 5.267366 7.202489 3.925582 2.174125 3.432560 7.720640 8.567923 6.157285 1.094142 2.173924 8.964717 9.375290 4.696347 5.909875 4.283550 5.019172 2.517778 7.657005 9.082420 6.434310 7.137549 5.883313 0.000000 5.845449 11.024569 2.489378 3.412872 4.007854 5.372646 7.501347 6.189261 3.911973 7.595861 6.170337 5.855111 8.132238 3.445890 3.441624 2.178028 8.636122 9.554091 6.136275 2.181582 1.093950 9.942825 10.388060 2.732991 6.735526 4.951329 4.352516 4.353721 8.514468 10.069315 6.315733 7.143185 5.494723 2.511866 0.000000 6.542662 2.632247 12.011489 11.026518 10.461175 6.128894 4.607350 5.775599 7.576025 3.944326 5.413025 7.041719 3.456371 8.363167 8.348961 9.753735 3.449689 2.186562 7.617099 9.742035 10.381239 2.177757 1.093598 10.726743 6.963502 7.882106 8.028111 7.989462 4.352301 2.551456 8.554211 7.009347 7.983757 10.431886 11.472625 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H12F4N2S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.73347"
                                 y3="-2.337662"
                                 z3="0.449086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-5.9597"
                                 y3="-1.878319"
                                 z3="-0.71945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="5.597187"
                                 y3="-0.166525"
                                 z3="-0.59354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="4.331454"
                                 y3="-1.804636"
                                 z3="-1.509359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="3.992675"
                                 y3="0.349187"
                                 z3="-2.119366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.403636"
                                 y3="0.380301"
                                 z3="0.507259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.079738"
                                 y3="2.068431"
                                 z3="0.146943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.828055"
                                 y3="1.734031"
                                 z3="0.416943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.990074"
                                 y3="0.079737"
                                 z3="0.825221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.669596"
                                 y3="-0.340595"
                                 z3="0.008942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.285057"
                                 y3="-0.721488"
                                 z3="0.317484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.182316"
                                 y3="2.850022"
                                 z3="0.598013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.020677"
                                 y3="1.050721"
                                 z3="-0.066382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.927412"
                                 y3="-0.04462"
                                 z3="-0.216747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.377021"
                                 y3="-0.078021"
                                 z3="2.173751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.275998"
                                 y3="-0.313574"
                                 z3="0.105064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.667845"
                                 y3="-1.328121"
                                 z3="-0.21261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.360952"
                                 y3="1.429225"
                                 z3="-0.362085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.774309"
                                 y3="3.333471"
                                 z3="-0.754155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.726586"
                                 y3="-0.350071"
                                 z3="2.482352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.682552"
                                 y3="-0.468998"
                                 z3="1.450561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.965465"
                                 y3="-0.907983"
                                 z3="-0.499138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.343445"
                                 y3="0.454616"
                                 z3="-0.581153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.278407"
                                 y3="-0.477599"
                                 z3="-1.003018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.365473"
                                 y3="3.686923"
                                 z3="1.062971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.995708"
                                 y3="2.552104"
                                 z3="1.280128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.608032"
                                 y3="0.050824"
                                 z3="-1.258563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.624718"
                                 y3="-0.000919"
                                 z3="2.964985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.402684"
                                 y3="-2.387889"
                                 z3="-0.154778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.593388"
                                 y3="2.496365"
                                 z3="-0.41184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.427393"
                                 y3="4.207734"
                                 z3="-0.586235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.03567"
                                 y3="3.631633"
                                 z3="-1.441717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.379156"
                                 y3="2.549935"
                                 z3="-1.242739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.033384"
                                 y3="-0.473772"
                                 z3="3.52529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.731602"
                                 y3="-0.671983"
                                 z3="1.685117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.379683"
                                 y3="0.718622"
                                 z3="-0.810214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                        </bondArray>
                        <formula concise="C17H12F4N2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">340.25391279999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H12F4N2S/c1-2-15-22-14-7-6-11(18)9-13(14)16(24)23(15)12-5-3-4-10(8-12)17(19,20)21/h3-9H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,12,20,21,15,23,18,14,17,16,22,9,10,13,8,11,24,2,3,4,5,7,6,1/E:(19,20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,22.2,24.1/rA:36S1FFFFNN2C3C3C3C3CC3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;;s1s6s10;s8;s7s10;s9;s9;s14;s10;s13;s12;s15;s16s20;s2s17;s18s22;s3s4s5s16;s12;s12;s14;s15;s17;s18;s19;s19;s19;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4278142 0.1135633 0.1041056</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= 14878 NPrTT= 76784 LenC2= 12445 LenP2D= 39320.</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= 272 RedAO= T EigKep= 4.55D-04 NBF= 272</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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= 257 257 257 257 257 MxSgAt= 36 MxSgA2= 36.</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">-1560.18496093644</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.15437220162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.030588734821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.42159578895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.267223587329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.43471665275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013120863802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.52528545374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090568800991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.53117680427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005891350533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.53266695489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001490150614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.53295544961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000288494720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.53298981055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034360945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.53293041813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000059392421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.53292892224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001495891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.53293109431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002172065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.53293118386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.53293129432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000110463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.53293129851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.53293129911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.53293129917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1560.53293129921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</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">-1560.53293130</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.554071773906e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.959454446461e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.700132367210e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=699680110.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      244282 IEndB=      244282 NGot=   939524096 MDV=   250017059</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   250017059 LenY=   249942634</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  37128 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 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=111111111111111111111111111111111111</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= 939523460 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=699446759.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 7.61D+02 1.84D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 2.93D+02 2.76D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 1.63D+00 8.25D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 9.81D-04 2.62D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 2.28D-07 3.42D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">25 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 3.04D-11 4.65D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 4.37D-15 6.61D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 556 with 111 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 225.91 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">318.942 -9.278 211.499 28.101 -6.555 147.293</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">584.613 -65.305 512.571 64.219 -17.843 284.057</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">PT3847.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-14T23:28:08.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="90">-88.05030 -24.31488 -24.31413 -24.30763 -24.28576 -14.09685 -14.01999 -10.16350 -10.01147 -10.00858 -10.00693 -9.99027 -9.97106 -9.96737 -9.95440 -9.95392 -9.95185 -9.95068 -9.94775 -9.94165 -9.93578 -9.93368 -9.92795 -9.90626 -7.65216 -5.67551 -5.66954 -5.66227 -1.19710 -1.12323 -1.11628 -1.11495 -0.95295 -0.87472 -0.82456 -0.81268 -0.75899 -0.74565 -0.73078 -0.71493 -0.69721 -0.67901 -0.65795 -0.62840 -0.61965 -0.59242 -0.58498 -0.56910 -0.56261 -0.54548 -0.52549 -0.52377 -0.52340 -0.49737 -0.47976 -0.47570 -0.46262 -0.45977 -0.43864 -0.43151 -0.42382 -0.41457 -0.41092 -0.40984 -0.40090 -0.39887 -0.39680 -0.38136 -0.37891 -0.37750 -0.37288 -0.36781 -0.36193 -0.35880 -0.35820 -0.35141 -0.34927 -0.34117 -0.33359 -0.33277 -0.32555 -0.32160 -0.31139 -0.27497 -0.27164 -0.26866 -0.24147 -0.23810 -0.20668 -0.18987</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="182">-0.11140 -0.09687 -0.08705 -0.08156 -0.04311 -0.00363 0.02062 0.02248 0.03026 0.03863 0.05289 0.06573 0.07659 0.08486 0.09319 0.09745 0.10123 0.10648 0.11223 0.11628 0.12675 0.13245 0.13486 0.14269 0.14673 0.15277 0.15992 0.16009 0.16723 0.16927 0.17679 0.19108 0.19307 0.19965 0.20703 0.21840 0.22817 0.23482 0.23559 0.24407 0.25134 0.25257 0.25909 0.26262 0.26638 0.28207 0.28500 0.29008 0.29337 0.29911 0.30340 0.31365 0.31473 0.32566 0.33172 0.33501 0.33837 0.34697 0.35075 0.35512 0.35946 0.36394 0.36714 0.37641 0.37814 0.38260 0.38379 0.39004 0.39386 0.39900 0.40805 0.42074 0.42944 0.43761 0.43784 0.44734 0.45991 0.46673 0.47213 0.48682 0.49758 0.50394 0.51827 0.52432 0.53432 0.54330 0.55511 0.57444 0.58541 0.58955 0.60862 0.61100 0.61769 0.62589 0.64547 0.65774 0.66787 0.67688 0.68838 0.69922 0.73190 0.74528 0.75198 0.75519 0.76897 0.77394 0.80057 0.80853 0.84132 0.86082 0.86940 0.88430 0.88858 0.89295 0.89668 0.92022 0.93299 0.94206 0.95021 0.95591 0.96124 0.98376 0.99701 1.00056 1.01112 1.01659 1.03538 1.04729 1.06084 1.07481 1.08274 1.09521 1.10273 1.11482 1.12709 1.13598 1.14759 1.15483 1.17079 1.18397 1.21556 1.24224 1.25546 1.29476 1.34736 1.37923 1.41208 1.46186 1.48438 1.50900 1.80530 1.83426 1.92917 2.16803 5.14031 5.20199 5.23643 7.48922 22.22800 22.30329 22.39426 22.43457 22.47119 22.51169 22.53045 22.53947 22.58637 22.60047 22.61029 22.64212 22.64880 22.66513 22.67961 22.74703 22.75176 31.50307 31.54448 52.90529 52.91965 52.98098 53.04996 191.74285</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="36">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">S F F F F N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">0.052468 -0.196313 -0.163549 -0.155388 -0.167052 -0.264590 -0.016242 0.110201 0.439739 0.458727 -0.496957 -0.472974 0.019476 -0.437887 -0.316856 0.313609 -0.486052 -0.314161 -0.681306 -0.190231 -0.358773 0.340874 -0.359340 0.246411 0.249719 0.235355 0.288691 0.264752 0.297751 0.269429 0.231453 0.242222 0.238140 0.244455 0.269204 0.264994</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">S F F F F N N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">0.052468 -0.196313 -0.163549 -0.155388 -0.167052 -0.264590 -0.016242 0.110201 0.439739 0.458727 -0.496957 0.012101 0.019476 -0.149196 -0.052104 0.313609 -0.188301 -0.044731 0.030509 0.054224 -0.089569 0.340874 -0.094346 0.246411</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">8.91624408e-03 1.70773237e+00 1.23830993e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.18942042e+02 -9.27811394e+00 2.11498993e+02 2.81014320e+01 -6.55483072e+00 1.47292984e+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">-8.3503 -5.5773 -0.0007 -0.0004 0.0008 2.3835 7.8595 21.4250 24.0441</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="102">6.4595 21.4102 23.9688 56.5930 57.4444 78.3470 81.7233 127.5121 130.5894 168.7484 191.1140 196.9335 201.4602 220.6642 257.7664 263.7469 300.7158 309.7242 325.7765 347.5186 351.6504 395.9882 408.2122 429.1931 432.0505 441.0215 476.9461 483.9493 522.9053 532.9533 557.1037 560.4135 583.5178 608.6808 639.9875 646.5355 668.7577 695.3603 702.1605 708.7006 770.9020 775.6474 784.2171 808.8787 836.9665 837.8889 868.2350 911.6340 923.2302 933.2333 947.1398 963.8564 987.7957 990.5441 992.1596 995.7490 1008.5087 1017.3987 1055.6649 1056.7544 1068.2694 1102.7360 1114.4147 1144.9819 1159.3181 1185.3126 1210.1788 1223.0104 1235.2412 1261.3798 1276.8213 1291.6991 1304.8307 1316.7035 1317.4130 1386.2388 1388.1423 1399.3565 1426.6128 1437.0604 1463.1844 1466.0509 1477.3982 1477.6785 1484.8283 1550.0476 1567.8521 1599.7209 1618.5951 1619.8563 2993.2038 3028.9122 3081.3464 3093.3165 3105.9892 3150.4778 3165.1644 3165.3918 3166.7235 3168.0632 3180.2084 3185.8069</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="102">16.9692 8.8286 10.0852 5.0786 3.4092 3.7962 7.8420 5.9874 6.2115 5.9135 3.3438 5.0743 6.7308 1.7270 5.0057 4.8232 3.2111 4.8503 8.2314 9.2556 9.7678 6.2283 5.5371 4.5309 5.1038 8.2848 5.2318 5.6094 7.1632 4.3749 5.4826 5.5772 5.8537 11.5742 6.9231 6.6739 6.8963 2.6780 5.0538 4.0826 5.4891 3.2160 1.6295 1.5512 2.1296 2.2776 5.6684 1.4868 1.4574 1.4011 4.1874 1.3388 3.9283 2.2103 3.6228 3.1772 5.1348 3.9496 2.3057 2.2576 1.7160 1.7551 1.4598 2.4892 2.5862 1.0990 2.3768 3.0883 2.6346 2.0442 2.5067 1.8169 1.6648 2.7755 1.8247 4.0578 1.4608 10.2563 4.5472 3.3861 1.1131 3.3313 1.2246 1.9311 1.0716 8.2802 8.7880 6.6368 6.6087 7.3089 1.0347 1.0598 1.1008 1.1000 1.1028 1.0877 1.0933 1.0914 1.0901 1.0934 1.0994 1.0984</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="102">0.0004 0.0024 0.0034 0.0096 0.0066 0.0137 0.0309 0.0574 0.0624 0.0992 0.0720 0.1159 0.1610 0.0495 0.1960 0.1977 0.1711 0.2741 0.5147 0.6586 0.7117 0.5754 0.5436 0.4917 0.5613 0.9494 0.7012 0.7740 1.1540 0.7321 1.0026 1.0320 1.1743 2.5265 1.6707 1.6437 1.8172 0.7629 1.4681 1.2081 1.9220 1.1400 0.5904 0.5980 0.8789 0.9421 2.5176 0.7280 0.7319 0.7189 2.2132 0.7328 2.2583 1.2778 2.1012 1.8561 3.0770 2.4087 1.5139 1.4854 1.1538 1.2574 1.0682 1.9227 2.0479 0.9097 2.0509 2.7216 2.3685 1.9163 2.4077 1.7861 1.6700 2.8351 1.8659 4.5942 1.6584 11.8330 5.4527 4.1200 1.4041 4.2185 1.5749 2.4844 1.3919 11.7215 12.7278 10.0068 10.2010 11.2993 5.4618 5.7285 6.1581 6.2012 6.2685 6.3607 6.4534 6.4430 6.4405 6.4657 6.5514 6.5680</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="102">0.0814 0.5693 0.3181 0.1529 0.2499 0.7035 0.7429 0.9138 0.1635 1.2802 0.4507 1.4254 1.0391 1.1655 4.0828 2.0799 0.9451 1.3701 6.9905 5.4157 1.1545 2.1924 1.9069 0.4585 2.0417 1.0503 5.0434 0.8454 1.6317 2.8369 3.5337 1.0401 27.7765 19.0149 0.1633 2.6627 1.5942 6.4362 6.8698 33.0530 20.6815 0.7859 29.3080 22.4206 19.4802 42.6903 20.4778 23.7554 15.7765 19.4935 59.9265 0.7690 6.2316 21.5650 59.9785 116.4024 116.8614 68.5498 21.2932 54.3488 17.3040 0.2103 21.8928 22.5934 51.6836 1.9830 58.2865 138.3756 86.1844 32.0042 52.9824 49.7231 69.3931 125.9657 53.2776 4.1945 15.6161 33.1717 36.1385 64.0934 19.3106 225.4684 4.0715 14.9214 7.5685 48.0033 132.2286 4.7421 5.3507 28.1675 27.1339 12.4073 3.9463 30.1758 33.5432 4.6345 1.3596 5.9679 4.3001 1.7841 4.8339 4.4064</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="36">16 9 9 9 9 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
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</module>
