<?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">000294200</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="0.87721"
                        y3="-1.67722"
                        z3="-0.06884"/>
                  <atom elementType="F"
                        id="a2"
                        x3="0.74074"
                        y3="-0.41769"
                        z3="1.63472"/>
                  <atom elementType="F"
                        id="a3"
                        x3="2.37688"
                        y3="-1.73013"
                        z3="1.42058"/>
                  <atom elementType="F"
                        id="a4"
                        x3="4.27587"
                        y3="0.55883"
                        z3="-1.53911"/>
                  <atom elementType="F"
                        id="a5"
                        x3="4.5359"
                        y3="-0.92743"
                        z3="-0.06389"/>
                  <atom elementType="F"
                        id="a6"
                        x3="3.26366"
                        y3="-1.29165"
                        z3="-1.71868"/>
                  <atom elementType="O"
                        id="a7"
                        x3="2.90457"
                        y3="1.16202"
                        z3="0.93292"/>
                  <atom elementType="O"
                        id="a8"
                        x3="0.21445"
                        y3="2.73269"
                        z3="0.21138"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.39052"
                        y3="0.25735"
                        z3="-0.01523"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.51479"
                        y3="1.09725"
                        z3="-0.94428"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.6041"
                        y3="-0.88202"
                        z3="0.72465"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.59828"
                        y3="-0.34972"
                        z3="-0.82776"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.22149"
                        y3="1.64985"
                        z3="-0.32402"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.98506"
                        y3="0.81426"
                        z3="-0.50111"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.10017"
                        y3="1.06312"
                        z3="0.2047"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.34358"
                        y3="0.28786"
                        z3="0.08522"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.32105"
                        y3="-1.10208"
                        z3="-0.11588"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.5780"
                        y3="0.95487"
                        z3="0.18686"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.51927"
                        y3="-1.81394"
                        z3="-0.21917"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.77108"
                        y3="0.23904"
                        z3="0.07321"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.74388"
                        y3="-1.1456"
                        z3="-0.1286"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.27999"
                        y3="0.54969"
                        z3="-1.88007"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.11014"
                        y3="1.99593"
                        z3="-1.25823"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.46083"
                        y3="0.73223"
                        z3="1.63191"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.93275"
                        y3="0.01253"
                        z3="-1.23631"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.12862"
                        y3="1.8963"
                        z3="0.92388"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.3692"
                        y3="-1.62884"
                        z3="-0.17977"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.60461"
                        y3="2.03245"
                        z3="0.34684"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.49717"
                        y3="-2.89252"
                        z3="-0.37068"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.72535"
                        y3="0.75957"
                        z3="0.14478"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.67645"
                        y3="-1.70189"
                        z3="-0.21273"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
               </bondArray>
               <formula concise="C13H10F6O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">302.12831919999985</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/C13H10F6O2/c14-12(15,16)11(21,13(17,18)19)8-10(20)7-6-9-4-2-1-3-5-9/h1-7,21H,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,18,15,14,10,16,13,9,11,12,1,2,3,4,5,6,8,7/E:(2,3)(4,5)(12,13)(14,15,16,17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,20.1/rA:31FFFFFFOO1CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s7;s9;s1s2s3s9;s4s5s6s9;s8s10;s13;s14;s15;s16;s16;s17;s18;s19s20;s10;s10;s7;s14;s15;s17;s18;s19;s20;s21;/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-6852.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=000294200.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">000294200</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">1 1 1 1 1 1 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 2 3 4 5 6 7 7 8 9 9 9 10 10 10 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">11 11 11 12 12 12 9 24 13 10 11 12 13 22 23 14 15 25 16 26 17 18 19 27 20 28 21 29 21 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.338 1.3376 1.3419 1.3381 1.3403 1.339 1.4077 0.9913 1.208 1.5282 1.5697 1.5772 1.5371 1.1093 1.1228 1.4783 1.343 1.0891 1.4702 1.101 1.4046 1.4068 1.3976 1.0898 1.396 1.0897 1.398 1.0894 1.3995 1.0894 1.0891</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">9 7 7 7 10 10 11 9 9 9 13 13 22 1 1 1 2 2 3 4 4 4 5 5 6 8 8 10 13 13 15 14 14 16 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">24 10 11 12 11 12 12 13 22 23 22 23 23 2 3 9 3 9 9 5 6 9 6 9 9 10 14 14 15 25 25 16 26 26 17 18 18 19 27 27 20 28 28 21 29 29 21 30 30 20 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">113.6529 105.3981 109.3863 108.3444 113.4764 109.705 110.3094 115.7478 111.2747 107.8203 109.8619 105.7365 105.7496 105.0186 104.1693 115.088 103.7831 113.0843 114.4986 103.9689 104.5045 113.5962 104.5261 114.0801 114.9724 120.3988 123.712 115.796 120.6636 117.2441 122.0799 124.1828 120.3303 115.4854 121.3252 119.094 119.5784 120.0581 120.0486 119.8893 120.0613 120.0594 119.8776 120.1799 119.8142 120.0059 120.1625 119.8871 119.9502 119.9556 120.056 119.9882</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">24 24 24 7 7 7 11 11 11 12 12 12 7 7 7 10 10 10 12 12 12 7 7 7 10 10 10 11 11 11 9 9 22 22 23 23 8 8 10 10 13 13 25 25 14 14 26 26 15 15 18 18 15 15 17 17 16 16 27 27 16 16 28 28 17 17 29 29 18 18 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">10 11 12 13 22 23 13 22 23 13 22 23 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 8 14 8 14 8 14 15 25 15 25 16 26 16 26 17 18 17 18 19 27 19 27 20 28 20 28 21 29 21 29 21 30 21 30 20 31 20 31 19 31 19 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">177.0579 54.7172 -65.5695 -69.0188 164.6406 49.1012 50.6498 -75.6908 168.7698 174.533 48.1924 -67.347 169.1326 48.4304 -70.1786 51.7637 -68.9385 172.4525 -71.7898 167.5081 48.8991 -63.422 55.5082 176.2517 51.1537 170.0838 -69.1726 176.8684 -64.2014 56.5421 90.496 -92.8865 -142.4519 34.1656 -28.7719 147.8456 -16.2498 162.4962 167.2576 -13.9964 179.6569 0.1252 0.9727 -178.559 37.0441 -143.5212 -143.4037 36.0311 179.6834 0.4112 0.2514 -179.0208 179.8447 0.313 -0.7106 179.7577 0.2743 -179.7272 179.5476 -0.4538 0.6454 -179.5346 -179.822 -0.002 -0.3433 179.7941 179.6582 -0.2044 -0.1178 179.745 -179.9376 -0.0749</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">165</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 10731 NPrTT= 56416 LenC2= 8996 LenP2D= 28971.</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= 230 RedAO= T EigKep= 1.01D-03 NBF= 230</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</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 11 out of a maximum of 165</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="87">0.00206 0.00275 0.00331 0.00465 0.00586 0.00766 0.01261 0.01752 0.01954 0.01996 0.02055 0.02072 0.02095 0.02105 0.02110 0.02113 0.02123 0.02142 0.02747 0.03420 0.04014 0.04884 0.05493 0.06640 0.06819 0.07968 0.08318 0.08570 0.09132 0.09738 0.13113 0.15755 0.15972 0.15997 0.16000 0.16000 0.16003 0.16042 0.16212 0.17080 0.18725 0.21541 0.21993 0.22010 0.22056 0.23321 0.23654 0.24551 0.24746 0.24958 0.25000 0.25095 0.25224 0.25364 0.26099 0.27923 0.28651 0.29217 0.31422 0.32241 0.32754 0.33577 0.34499 0.34852 0.34868 0.34885 0.34902 0.34926 0.35148 0.35452 0.37865 0.41376 0.41624 0.44219 0.44947 0.45448 0.45812 0.46920 0.47994 0.49490 0.54007 0.56861 0.57390 0.57502 0.57707 0.57904 0.96696</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.64154950D-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">0.00157876 0.00000188 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000131 0.00000010 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="155">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="155">2.66615 2.64802 2.67574 2.65425 2.67288 2.66074 2.72760 1.87969 2.39193 2.92790 2.96635 2.97473 2.92844 2.08657 2.08308 2.79730 2.59390 2.07161 2.76782 2.08016 2.69713 2.69487 2.65899 2.06998 2.66348 2.07258 2.67904 2.07005 2.67272 2.06959 2.07017 1.93510 1.88551 1.91387 1.89823 1.95356 1.90064 1.91112 2.02704 1.89104 1.84962 1.92656 1.86152 1.90362 1.87058 1.86905 1.97425 1.85897 1.93776 1.94731 1.85599 1.86954 1.94072 1.87596 1.94110 1.97467 2.08430 2.15209 2.04477 2.10806 2.05113 2.12396 2.23019 2.01894 2.03405 2.15052 2.06697 2.06570 2.10498 2.09403 2.08417 2.11215 2.07757 2.09346 2.10015 2.09182 2.09122 2.09291 2.09413 2.09615 2.09049 2.09534 2.09735 -3.08091 1.06891 -1.02048 -1.04181 3.06218 1.02127 1.06698 -1.11221 3.13006 -3.10070 1.00329 -1.03762 2.94130 0.83756 -1.23318 0.84904 -1.25470 2.95775 -1.26041 2.91904 0.84830 -1.26839 0.79651 2.90995 0.78245 2.84735 -1.32239 2.92370 -1.29459 0.81885 1.52594 -1.68169 -2.59634 0.47922 -0.53059 2.54497 0.00412 3.13786 -3.06865 0.06509 3.13355 -0.00363 0.00015 -3.13703 0.03095 -3.11095 -3.11509 0.02619 -3.13911 0.00736 0.00279 -3.13392 3.13848 -0.00234 -0.00341 3.13896 -0.00034 -3.14018 3.13640 -0.00345 0.00156 -3.14056 -3.14082 0.00025 -0.00158 -3.14153 3.13826 -0.00168 0.00098 3.14092 -3.14009 -0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="155">0.00003 -0.00002 -0.00009 -0.00003 0.00010 -0.00006 0.00000 -0.00003 0.00003 0.00004 0.00000 0.00005 0.00003 0.00001 -0.00003 0.00000 0.00003 0.00000 0.00001 0.00000 0.00003 0.00002 0.00001 0.00001 0.00003 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00002 0.00001 -0.00003 0.00006 0.00001 -0.00005 -0.00006 0.00009 -0.00002 -0.00001 0.00004 -0.00004 -0.00002 0.00006 0.00000 0.00002 -0.00001 0.00004 -0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00005 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="155">0.00015 0.00011 -0.00007 0.00006 0.00018 0.00004 -0.00001 0.00001 -0.00002 -0.00006 0.00000 -0.00003 0.00003 0.00001 -0.00002 -0.00007 0.00001 -0.00004 0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00003 0.00000 -0.00003 -0.00002 -0.00002 -0.00004 -0.00001 -0.00001 0.00016 -0.00008 0.00003 0.00010 -0.00001 0.00010 -0.00013 -0.00014 0.00011 0.00000 0.00001 0.00003 0.00000 -0.00008 -0.00005 0.00008 0.00005 0.00003 -0.00004 -0.00004 -0.00008 0.00023 -0.00004 -0.00012 0.00004 -0.00002 0.00002 0.00000 0.00007 -0.00001 -0.00005 -0.00010 0.00005 0.00005 -0.00007 0.00006 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00003 0.00001 0.00004 -0.00004 0.00118 0.00123 0.00131 0.00002 0.00002 -0.00003 -0.00001 0.00000 -0.00005 -0.00011 -0.00011 -0.00016 0.00011 0.00014 0.00007 0.00020 0.00023 0.00017 0.00017 0.00020 0.00014 -0.00070 -0.00068 -0.00079 -0.00069 -0.00066 -0.00078 -0.00072 -0.00070 -0.00081 0.00056 0.00057 0.00061 0.00061 0.00062 0.00063 -0.00070 -0.00060 -0.00070 -0.00060 0.00035 -0.00005 0.00025 -0.00015 -0.00027 -0.00016 0.00014 0.00025 0.00017 0.00022 0.00006 0.00011 -0.00010 -0.00017 0.00000 -0.00007 -0.00006 -0.00011 -0.00011 -0.00015 -0.00007 -0.00001 0.00000 0.00006 0.00000 -0.00004 0.00004 0.00001 0.00007 0.00010 0.00001 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="155">0.00014 0.00000 -0.00019 -0.00006 0.00030 -0.00010 -0.00010 -0.00005 0.00002 0.00010 0.00005 0.00002 0.00012 0.00001 -0.00004 -0.00003 0.00003 0.00002 0.00002 0.00001 0.00006 0.00003 0.00001 0.00002 0.00004 0.00003 0.00005 0.00002 0.00004 0.00002 0.00002 -0.00026 -0.00012 -0.00003 0.00015 0.00006 0.00015 -0.00020 0.00003 0.00006 0.00001 0.00007 -0.00005 -0.00013 -0.00017 -0.00001 -0.00009 0.00004 0.00011 0.00012 -0.00018 -0.00005 0.00028 0.00000 -0.00020 0.00014 -0.00014 -0.00004 0.00015 -0.00005 0.00008 -0.00004 0.00018 -0.00008 -0.00010 0.00013 -0.00010 -0.00003 0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00299 0.00300 0.00317 0.00143 0.00127 0.00139 0.00136 0.00120 0.00131 0.00124 0.00108 0.00120 -0.00099 -0.00079 -0.00099 -0.00087 -0.00066 -0.00086 -0.00095 -0.00075 -0.00095 -0.00033 -0.00051 -0.00056 -0.00031 -0.00049 -0.00054 -0.00027 -0.00045 -0.00050 0.00113 0.00063 0.00129 0.00079 0.00114 0.00064 0.00012 -0.00012 0.00064 0.00040 -0.00053 0.00016 -0.00029 0.00040 0.00010 0.00019 -0.00059 -0.00051 0.00005 0.00018 -0.00003 0.00010 -0.00010 -0.00004 -0.00002 0.00004 0.00008 0.00004 -0.00005 -0.00009 0.00001 -0.00011 -0.00005 -0.00017 -0.00008 -0.00006 -0.00004 -0.00002 0.00004 0.00001 0.00016 0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="155">0.00029 0.00011 -0.00027 0.00000 0.00048 -0.00007 -0.00011 -0.00004 0.00000 0.00004 0.00004 -0.00001 0.00015 0.00002 -0.00006 -0.00010 0.00004 -0.00002 0.00002 -0.00001 0.00006 0.00000 0.00000 -0.00001 0.00004 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00009 -0.00020 0.00001 0.00025 0.00005 0.00024 -0.00034 -0.00012 0.00017 0.00001 0.00007 -0.00002 -0.00014 -0.00026 -0.00006 -0.00001 0.00009 0.00014 0.00008 -0.00022 -0.00013 0.00051 -0.00004 -0.00032 0.00018 -0.00016 -0.00002 0.00015 0.00002 0.00007 -0.00009 0.00008 -0.00003 -0.00005 0.00006 -0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00000 0.00004 -0.00004 0.00417 0.00423 0.00448 0.00145 0.00129 0.00136 0.00135 0.00120 0.00126 0.00113 0.00097 0.00104 -0.00089 -0.00065 -0.00091 -0.00067 -0.00043 -0.00069 -0.00078 -0.00054 -0.00081 -0.00103 -0.00119 -0.00135 -0.00100 -0.00115 -0.00132 -0.00099 -0.00115 -0.00131 0.00169 0.00120 0.00190 0.00140 0.00176 0.00127 -0.00058 -0.00072 -0.00006 -0.00020 -0.00018 0.00011 -0.00004 0.00025 -0.00016 0.00003 -0.00045 -0.00026 0.00023 0.00040 0.00003 0.00021 -0.00020 -0.00021 -0.00002 -0.00002 0.00002 -0.00007 -0.00016 -0.00024 -0.00005 -0.00012 -0.00005 -0.00011 -0.00009 -0.00009 0.00000 -0.00001 0.00011 0.00011 0.00017 0.00017</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="155">2.66644 2.64813 2.67547 2.65425 2.67336 2.66067 2.72749 1.87965 2.39192 2.92794 2.96640 2.97472 2.92859 2.08658 2.08302 2.79721 2.59394 2.07160 2.76785 2.08015 2.69719 2.69487 2.65899 2.06996 2.66352 2.07258 2.67906 2.07005 2.67272 2.06959 2.07018 1.93501 1.88530 1.91387 1.89848 1.95361 1.90089 1.91078 2.02693 1.89121 1.84963 1.92664 1.86150 1.90349 1.87032 1.86900 1.97423 1.85906 1.93790 1.94739 1.85577 1.86941 1.94123 1.87591 1.94079 1.97485 2.08414 2.15207 2.04492 2.10808 2.05120 2.12387 2.23027 2.01890 2.03401 2.15058 2.06693 2.06568 2.10498 2.09402 2.08417 2.11216 2.07758 2.09345 2.10015 2.09181 2.09122 2.09290 2.09417 2.09611 2.09049 2.09538 2.09732 -3.07674 1.07314 -1.01599 -1.04036 3.06347 1.02263 1.06833 -1.11102 3.13132 -3.09957 1.00427 -1.03658 2.94041 0.83691 -1.23409 0.84837 -1.25513 2.95706 -1.26119 2.91850 0.84750 -1.26942 0.79532 2.90860 0.78145 2.84620 -1.32371 2.92271 -1.29574 0.81754 1.52763 -1.68049 -2.59444 0.48062 -0.52883 2.54623 0.00354 3.13714 -3.06871 0.06489 3.13338 -0.00352 0.00012 -3.13678 0.03079 -3.11092 -3.11554 0.02593 -3.13889 0.00777 0.00282 -3.13371 3.13828 -0.00255 -0.00343 3.13893 -0.00032 -3.14025 3.13624 -0.00369 0.00150 -3.14068 -3.14086 0.00014 -0.00167 3.14157 3.13826 -0.00168 0.00108 3.14103 -3.13992 0.00002</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">0.000098 0.000023 0.006548 0.001579</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.616031e-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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 2 3 4 5 6 7 7 8 9 9 9 10 10 10 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">11 11 11 12 12 12 9 24 13 10 11 12 13 22 23 14 15 25 16 26 17 18 19 27 20 28 21 29 21 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.4109 1.4013 1.4159 1.4046 1.4144 1.408 1.4434 0.9947 1.2658 1.5494 1.5697 1.5742 1.5497 1.1042 1.1023 1.4803 1.3726 1.0962 1.4647 1.1008 1.4273 1.4261 1.4071 1.0954 1.4095 1.0968 1.4177 1.0954 1.4143 1.0952 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">9 7 7 7 10 10 11 9 9 9 13 13 22 1 1 1 2 2 3 4 4 4 5 5 6 8 8 10 13 13 15 14 14 16 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">24 10 11 12 11 12 12 13 22 23 22 23 23 2 3 9 3 9 9 5 6 9 6 9 9 10 14 14 15 25 25 16 26 26 17 18 18 19 27 27 20 28 28 21 29 29 21 30 30 20 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">110.8732 108.0316 109.6566 108.7604 111.9306 108.8989 109.4989 116.141 108.3486 105.9753 110.384 106.6575 109.0695 107.1761 107.0889 113.116 106.5109 111.0254 111.5726 106.3405 107.1168 111.1953 107.4844 111.2171 113.1403 119.4215 123.3058 117.1568 120.7832 117.5212 121.694 127.7803 115.6765 116.5428 123.2156 118.4287 118.3557 120.6065 119.9788 119.414 121.0172 119.0361 119.9467 120.3295 119.8523 119.8181 119.9147 119.985 120.1003 119.7761 120.0543 120.1696</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">24 24 24 7 7 7 11 11 11 12 12 12 7 7 7 10 10 10 12 12 12 7 7 7 10 10 10 11 11 11 9 9 22 22 23 23 8 8 10 10 13 13 25 25 14 14 26 26 15 15 18 18 15 15 17 17 16 16 27 27 16 16 28 28 17 17 29 29 18 18 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">10 11 12 13 22 23 13 22 23 13 22 23 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 8 14 8 14 8 14 15 25 15 25 16 26 16 26 17 18 17 18 19 27 19 27 20 28 20 28 21 29 21 29 21 30 21 30 20 31 20 31 19 31 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">-176.5234 61.244 -58.469 -59.6914 175.45 58.5144 61.1335 -63.7251 179.3393 -177.657 57.4844 -59.4512 168.5239 47.9888 -70.6558 48.6462 -71.889 169.4665 -72.2161 167.2488 48.6042 -72.6735 45.6367 166.728 44.8311 163.1412 -75.7675 167.5154 -74.1744 46.9169 87.4297 -96.3538 -148.7592 27.4573 -30.4008 145.8158 0.2361 179.7859 -175.8205 3.7292 179.5394 -0.2078 0.0087 -179.7385 1.7733 -178.2446 -178.4814 1.5007 -179.858 0.4219 0.1598 -179.5602 179.8216 -0.134 -0.1954 179.849 -0.0192 -179.9192 179.7024 -0.1976 0.0892 -179.9409 -179.9556 0.0143 -0.0907 180.0038 179.8093 -0.0962 0.0559 179.9613 -179.9139</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="F"
                                 id="a1"
                                 x3="0.877206"
                                 y3="-1.677219"
                                 z3="-0.068843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="0.74074"
                                 y3="-0.417691"
                                 z3="1.634721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="2.376877"
                                 y3="-1.730131"
                                 z3="1.420577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="4.275866"
                                 y3="0.558828"
                                 z3="-1.53911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="4.535903"
                                 y3="-0.927429"
                                 z3="-0.063892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="3.263661"
                                 y3="-1.291651"
                                 z3="-1.71868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.90457"
                                 y3="1.162023"
                                 z3="0.93292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.214452"
                                 y3="2.732687"
                                 z3="0.211383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.390524"
                                 y3="0.257352"
                                 z3="-0.015233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.514792"
                                 y3="1.097245"
                                 z3="-0.944284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.604104"
                                 y3="-0.882024"
                                 z3="0.724653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.598284"
                                 y3="-0.349724"
                                 z3="-0.827755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.221493"
                                 y3="1.649852"
                                 z3="-0.324017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.985063"
                                 y3="0.814256"
                                 z3="-0.501107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.100167"
                                 y3="1.063118"
                                 z3="0.204703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.343581"
                                 y3="0.287861"
                                 z3="0.085223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.32105"
                                 y3="-1.102076"
                                 z3="-0.115884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.577998"
                                 y3="0.95487"
                                 z3="0.186864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.519273"
                                 y3="-1.813939"
                                 z3="-0.21917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.771075"
                                 y3="0.239038"
                                 z3="0.073206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.743876"
                                 y3="-1.145602"
                                 z3="-0.128604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.279987"
                                 y3="0.549693"
                                 z3="-1.880065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.110139"
                                 y3="1.995931"
                                 z3="-1.25823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.460829"
                                 y3="0.73223"
                                 z3="1.631911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.932752"
                                 y3="0.012525"
                                 z3="-1.236313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.128621"
                                 y3="1.896304"
                                 z3="0.923878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.369197"
                                 y3="-1.628839"
                                 z3="-0.179769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.604612"
                                 y3="2.032446"
                                 z3="0.346844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.497168"
                                 y3="-2.892518"
                                 z3="-0.370679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.725349"
                                 y3="0.759574"
                                 z3="0.144779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.676445"
                                 y3="-1.70189"
                                 z3="-0.212728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                        </bondArray>
                        <formula concise="C13H10F6O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">302.12831919999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H10F6O2/c14-12(15,16)11(21,13(17,18)19)8-10(20)7-6-9-4-2-1-3-5-9/h1-7,21H,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,18,15,14,10,16,13,9,11,12,1,2,3,4,5,6,8,7/E:(2,3)(4,5)(12,13)(14,15,16,17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,20.1/rA:31FFFFFFOO1CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s7;s9;s1s2s3s9;s4s5s6s9;s8s10;s13;s14;s15;s16;s16;s17;s18;s19s20;s10;s10;s7;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6863781 0.1443628 0.1344513</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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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <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>
                     </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="230">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="230">1   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  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  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="230">1.13095 0.86126 1.02854 0.89638 1.31817 1.29763 1.33193 0.42414 0.40836 0.42676 1.13096 0.86124 1.03048 0.89493 1.28166 1.39704 1.26662 0.39323 0.46339 0.39201 1.13096 0.86126 1.02995 0.89181 1.33910 1.28001 1.32774 0.42460 0.39865 0.43422 1.13096 0.86125 1.03091 0.88991 1.32442 1.30005 1.32164 0.43098 0.39810 0.42407 1.13095 0.86126 1.02972 0.89211 1.25433 1.35517 1.33790 0.38243 0.44843 0.42880 1.13095 0.86126 1.03012 0.89013 1.40982 1.26373 1.27343 0.48226 0.38423 0.39256 1.13230 0.85940 0.94467 0.92286 1.23452 1.13586 1.09050 0.40787 0.37888 0.28013 1.13246 0.85919 0.97766 0.83469 1.34033 1.06883 0.99332 0.41749 0.21232 0.30123 1.17440 0.81392 0.74489 0.52720 0.86972 0.83536 0.83740 0.07565 0.07494 0.03905 1.17419 0.81405 0.71941 0.70957 0.89890 0.91624 0.88987 0.12700 0.20580 0.15957 1.17464 0.81380 0.82460 0.22892 0.77623 0.82526 0.77472 0.07625 0.09840 0.09350 1.17464 0.81378 0.82259 0.22098 0.84952 0.74648 0.77508 0.09296 0.08970 0.08781 1.17453 0.81379 0.78878 0.33508 0.92008 0.85017 0.73373 0.06694 0.05351 0.11758 1.17434 0.81395 0.75588 0.50546 0.90069 0.87525 0.86565 0.03668 0.15925 0.19372 1.17444 0.81387 0.76311 0.55917 0.90750 0.85949 0.82703 0.03057 0.15881 0.15845 1.17434 0.81391 0.75895 0.40220 0.91926 0.92074 0.77946 -0.16513 -0.21432 0.20195 1.17437 0.81399 0.75415 0.54508 0.94848 0.91886 0.75749 0.17300 0.06845 0.23554 1.17437 0.81402 0.75382 0.54445 0.92099 0.94291 0.76095 0.03820 0.20928 0.23890 1.17439 0.81410 0.75587 0.51414 0.92016 0.94474 0.75624 -0.04524 0.16289 0.23936 1.17439 0.81412 0.75608 0.51475 0.94217 0.92215 0.75721 0.12102 -0.00743 0.23441 1.17440 0.81413 0.75773 0.51908 0.94056 0.92268 0.75326 0.10153 0.01770 0.23264 0.50609 0.23714 0.49386 0.21493 0.47639 0.14542 0.51697 0.22625 0.50883 0.22531 0.51796 0.22527 0.51813 0.23320 0.51833 0.24619 0.51849 0.24605 0.51837 0.24407</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.5297 -1.3513 -0.4396</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9015</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-105.2691 -126.2565 -118.7539</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.1096 4.5017 -0.5176</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.4907 -9.4967 -1.9941 2.1096 4.5017 -0.5176</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-73.2422 -33.9314 24.7925 -19.8511 7.6667 38.1177 43.6529 9.1582 -1.5600 -9.4414</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7018.6584 -1257.5906 -558.6997 24.0089 243.0325 -25.1852 3.0826 151.6176 16.5252 -1401.7033 -1451.2447 -298.4071 53.1105 29.2430 -8.3384</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="F"
                                 id="a1"
                                 x3="1.279086"
                                 y3="-1.878268"
                                 z3="-0.126884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="0.890702"
                                 y3="-0.566212"
                                 z3="1.675737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="2.844705"
                                 y3="-1.684594"
                                 z3="1.510444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="4.261921"
                                 y3="0.832102"
                                 z3="-1.594322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="4.88314"
                                 y3="-0.397958"
                                 z3="0.192384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="3.649404"
                                 y3="-1.342503"
                                 z3="-1.470591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.861258"
                                 y3="1.280276"
                                 z3="1.020458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.167193"
                                 y3="2.653217"
                                 z3="0.041812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.513721"
                                 y3="0.275804"
                                 z3="0.043932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.536803"
                                 y3="0.91497"
                                 z3="-0.974729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.87889"
                                 y3="-0.965119"
                                 z3="0.765832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.820724"
                                 y3="-0.168327"
                                 z3="-0.712679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.209576"
                                 y3="1.465866"
                                 z3="-0.39469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.976142"
                                 y3="0.582401"
                                 z3="-0.463674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.207657"
                                 y3="1.02592"
                                 z3="-0.05042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.475102"
                                 y3="0.29192"
                                 z3="-0.059283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.590436"
                                 y3="-1.063852"
                                 z3="-0.490148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.65196"
                                 y3="0.964003"
                                 z3="0.384532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.837407"
                                 y3="-1.715615"
                                 z3="-0.4786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.900946"
                                 y3="0.310956"
                                 z3="0.395235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.998373"
                                 y3="-1.032124"
                                 z3="-0.037205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.33194"
                                 y3="0.176929"
                                 z3="-1.770029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.072163"
                                 y3="1.774504"
                                 z3="-1.410274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.532687"
                                 y3="0.930183"
                                 z3="1.665456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.832001"
                                 y3="-0.42869"
                                 z3="-0.862021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.24014"
                                 y3="2.059002"
                                 z3="0.328247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.70226"
                                 y3="-1.607752"
                                 z3="-0.829538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.575682"
                                 y3="2.005266"
                                 z3="0.720447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.911532"
                                 y3="-2.756842"
                                 z3="-0.810722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.794151"
                                 y3="0.843576"
                                 z3="0.738621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.966925"
                                 y3="-1.543937"
                                 z3="-0.030028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                        </bondArray>
                        <formula concise="C13H10F6O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">302.12831919999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H10F6O2/c14-12(15,16)11(21,13(17,18)19)8-10(20)7-6-9-4-2-1-3-5-9/h1-7,21H,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,18,15,14,10,16,13,9,11,12,1,2,3,4,5,6,8,7/E:(2,3)(4,5)(12,13)(14,15,16,17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,20.1/rA:31FFFFFFOO1CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s7;s9;s1s2s3s9;s4s5s6s9;s8s10;s13;s14;s15;s16;s16;s17;s18;s19s20;s10;s10;s7;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 2.263134 0.000000 2.273657 2.257483 0.000000 4.289148 4.900377 4.240499 0.000000 3.909278 4.262419 2.747350 2.256386 0.000000 2.776868 4.255872 3.106628 2.262608 2.275908 0.000000 3.714305 2.778849 3.005131 2.999965 2.755029 3.702090 0.000000 4.668953 3.682106 5.304956 4.770764 5.618941 5.511709 3.178160 0.000000 2.488680 2.450708 2.470500 2.459583 2.467821 2.490477 1.443381 3.340403 0.000000 2.930433 3.104242 3.826803 2.795895 3.779405 3.131317 2.422478 2.435301 1.549378 0.000000 1.410868 1.401274 1.415942 3.805150 3.110633 2.877278 2.464078 4.067735 1.569726 2.584823 0.000000 3.118810 3.801036 2.862509 1.404567 1.414425 1.408002 2.454137 4.677463 1.574157 2.541357 2.567410 0.000000 3.521194 2.979924 4.527564 4.273438 5.065639 4.569126 3.011396 1.265754 2.630156 1.549665 3.169086 3.976442 0.000000 3.354755 3.062924 4.861614 5.364515 5.976848 5.110266 4.173166 2.418886 3.539889 2.585861 3.472422 4.861638 1.480269 0.000000 4.538450 3.887715 5.942183 6.654069 7.236421 6.475452 5.187039 2.880367 4.781525 3.858450 4.618481 6.181115 2.480945 1.372631 0.000000 5.226528 4.775660 6.805190 7.906306 8.390440 7.444576 6.503241 4.341919 5.989734 5.132780 5.561132 7.339471 3.881688 2.548080 1.464668 0.000000 4.950504 5.001930 6.767476 8.153120 8.527061 7.311238 7.028601 5.312190 6.272213 5.517168 5.612554 7.468386 4.566035 3.089560 2.544128 1.427257 0.000000 6.596770 5.893206 8.030115 9.131842 9.633795 8.813292 7.546713 5.118119 7.206707 6.336465 6.820477 8.618145 4.949100 3.791664 2.483473 1.426066 2.450326 0.000000 6.128756 6.226839 7.935497 9.514908 9.832369 8.552732 8.395951 6.663599 7.633995 6.913514 6.871718 8.798416 5.966649 4.493381 3.822949 2.462093 1.407077 2.821302 0.000000 7.524505 6.966749 9.039487 10.368886 10.809266 9.870381 8.837800 6.514093 8.422071 7.586946 7.892500 9.796329 6.268675 5.006506 3.788162 2.468131 2.830628 1.409451 2.449835 0.000000 7.327033 7.114113 9.001165 10.543889 10.902395 9.758613 9.217316 7.183466 8.612375 7.838942 7.918373 9.880136 6.701222 5.292577 4.313381 2.849645 2.450372 2.444425 1.417685 1.414341 0.000000 2.631835 3.552500 4.063893 3.007477 4.097875 2.787289 3.367938 3.281982 2.167218 1.104163 2.834434 2.726029 2.193767 2.682949 4.025740 5.103678 5.235209 6.408485 6.581060 7.551223 7.628760 0.000000 3.952063 4.049477 4.592687 2.391032 3.897396 3.493860 2.602958 2.551392 2.134429 1.102319 3.504044 2.705309 2.143804 3.407246 4.552630 5.898761 6.400619 7.006574 7.796865 8.304957 8.654249 1.797108 0.000000 4.022263 3.036345 2.708211 3.341789 2.399505 3.874728 0.994688 4.114805 2.023819 3.309737 2.671430 2.635378 3.946419 4.998369 5.992073 7.245082 7.704654 8.284345 9.036355 9.538886 9.878806 4.148884 3.508008 0.000000 2.664281 3.070316 4.552368 5.298482 5.811674 4.613936 4.483799 3.363548 3.537078 2.725685 3.207272 4.662397 2.211928 1.096250 2.160327 2.854759 2.854940 4.252714 4.224508 5.274654 5.266484 2.423612 3.686301 5.223522 0.000000 5.300396 4.302285 6.423999 6.890454 7.536328 7.035112 5.206711 2.496075 5.085256 4.155943 5.128665 6.540535 2.622129 2.098852 1.100774 2.190409 3.499327 2.649352 4.652369 4.057296 4.879850 4.550244 4.658257 6.032238 3.096483 0.000000 4.051915 4.502286 6.020817 7.418733 7.748949 6.389440 6.535742 5.210458 5.614017 4.935064 4.893374 6.680937 4.256173 2.812492 2.790678 2.190738 1.095386 3.448076 2.166483 3.925953 3.438532 4.510474 5.879798 7.179183 2.211133 3.872868 0.000000 7.076590 6.116081 8.324741 9.210738 9.773621 9.146598 7.478215 4.834796 7.328598 6.436214 7.105403 8.790791 4.942993 4.047638 2.675986 2.180553 3.443216 1.096761 3.918057 2.175494 3.438579 6.666730 6.984774 8.233742 4.737457 2.368853 4.355005 0.000000 6.289935 6.681860 8.166807 9.881639 10.124532 8.702034 8.948061 7.469204 8.066087 7.422272 7.197612 9.108365 6.650571 5.172841 4.711506 3.452961 2.171239 3.916721 1.095424 3.441607 2.180414 6.964784 8.346529 9.540988 4.697392 5.623695 2.490310 5.013477 0.000000 8.563568 7.869095 9.994744 11.299535 11.755804 10.896211 9.669388 7.226386 9.351013 8.505614 8.859670 10.761310 7.122067 5.946676 4.657442 3.457899 3.925805 2.174595 3.443826 1.095177 2.180234 8.530598 9.170382 10.368708 6.303011 4.731245 5.021126 2.504288 4.348302 0.000000 8.253354 8.099869 9.932821 11.583590 11.907425 10.715514 10.279731 8.277494 9.653993 8.902363 8.900385 10.896407 7.790639 6.371722 5.408809 3.945130 3.441347 3.438122 2.183010 2.181235 1.095489 8.652175 9.727396 10.919606 6.290729 5.954160 4.339430 4.344893 2.511028 2.514139 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6904052 0.1312160 0.1236031</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 224 224 224 224 224 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 10731 NPrTT= 56416 LenC2= 8836 LenP2D= 28379.</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= 230 RedAO= T EigKep= 9.92D-04 NBF= 230</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</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= 222 222 222 222 222 MxSgAt= 31 MxSgA2= 31.</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">-1249.06798636208</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.79107631624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.276910045839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.27531052757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.484234211324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.40512561872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.129815091155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.46033586305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055210244329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.46898003297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008644169917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.46959076128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000610728309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.46981404169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000223280411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.46983705597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023014285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.46966903247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000168023501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.46966970317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000670701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.46966957962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000123556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.46966991199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000332369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.46966993120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.46966993281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.46966993299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.46966993305</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">-1249.46966993304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</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">-1249.46966993</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">1.245718713283e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.546695088831e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.250226002685e+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=359206047.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180072 IEndB=      180072 NGot=   939524096 MDV=   586481130</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   586481130 LenY=   586427789</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=  26565 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">-9.95258532e-01 -5.31641026e-01 -1.72953378e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">9 9 9 9 9 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032802579 -0.031996729 -0.056616683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037832516 0.040314340 0.040910534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.056788476 -0.033585143 0.030607604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020099640 0.059867414 -0.029049552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038985801 -0.024947402 0.056393054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036313226 -0.047404994 -0.041470406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010572409 0.016916764 0.020604123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000473345 0.072502978 0.038001571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002823308 -0.009278786 -0.008114091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004182602 0.009675695 -0.023656152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012954091 0.022007843 -0.018970765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027391865 0.009548068 0.013287830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000330947 -0.062960403 -0.032854844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016798414 -0.000463893 -0.006711779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024281223 0.002075116 0.009603487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011357181 0.009047692 0.002538169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004646744 -0.007691097 -0.003968134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003019399 0.005870177 0.004325397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002935512 -0.010391859 -0.002212750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009228467 0.006205351 0.000256202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010350014 -0.005223966 -0.001020217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000121295 -0.003000831 0.004689567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001430180 -0.010598102 0.006662495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000829417 -0.001743771 0.000235858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001306877 -0.005172749 -0.001461655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003965996 0.002091946 -0.003571326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003715597 -0.001453247 0.000845130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000789966 0.004286207 0.000851402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000019585 -0.004196278 -0.000234900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003702810 0.001990191 0.000149200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003784479 -0.002290533 -0.000048366</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.072502978</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.022792115</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.51470191204</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.51473112014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029208106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.51473060489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000515249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.51473129990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000695004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.51473135358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.51473137374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.51473137445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.51473137457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.51473137459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-1249.51473137</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.243989272627e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.454050935139e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.205185474214e+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=359206047.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180072 IEndB=      180072 NGot=   939524096 MDV=   586481130</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   586481130 LenY=   586427789</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=  26565 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"/>
                  </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="230">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="230">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2940.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-23T08:39:32.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">F F F F F F O O C C C C C C C C C C C C C H H H H H H H H H H</array>
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                     </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">
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                           <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">18  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">19  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">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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="230">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="230">1   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  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  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="230">1.13103 0.86122 1.03146 0.91333 1.34731 1.27220 1.28865 0.46115 0.41204 0.43230 1.13104 0.86119 1.03375 0.91186 1.24451 1.39459 1.26841 0.39278 0.47542 0.41459 1.13104 0.86121 1.03289 0.90892 1.26664 1.32340 1.31731 0.41364 0.44413 0.44672 1.13103 0.86121 1.03344 0.90810 1.37984 1.25056 1.27857 0.47220 0.40333 0.41718 1.13104 0.86122 1.03222 0.91058 1.22426 1.40086 1.28248 0.38863 0.49191 0.42765 1.13104 0.86120 1.03351 0.90795 1.41240 1.18327 1.31163 0.49417 0.36621 0.43769 1.13238 0.85934 0.94978 0.93234 1.21893 1.12241 1.09258 0.39829 0.38114 0.29799 1.13256 0.85912 0.97990 0.86272 1.32763 1.04773 0.98380 0.43998 0.22399 0.33293 1.17446 0.81393 0.74702 0.52716 0.87433 0.80981 0.83443 0.06125 0.07269 0.05179 1.17422 0.81405 0.72158 0.71084 0.88267 0.93883 0.87638 0.10437 0.22127 0.14750 1.17490 0.81374 0.81905 0.30068 0.72645 0.81082 0.73986 0.07278 0.08951 0.08690 1.17490 0.81372 0.81615 0.30075 0.83681 0.70081 0.73715 0.08401 0.08188 0.08040 1.17461 0.81382 0.78657 0.36653 0.90566 0.84292 0.71364 0.04834 0.02856 0.14473 1.17436 0.81395 0.75166 0.53681 0.90671 0.90815 0.80786 0.02030 0.12258 0.24543 1.17446 0.81386 0.76353 0.56761 0.92211 0.93118 0.72800 0.00345 0.16517 0.19491 1.17437 0.81394 0.75818 0.41919 0.90889 0.90217 0.79220 -0.13040 -0.25375 0.14744 1.17439 0.81400 0.75362 0.56249 0.93467 0.90184 0.77029 0.13861 0.09503 0.22532 1.17441 0.81401 0.75595 0.55661 0.91407 0.92217 0.76486 0.05576 0.18981 0.22981 1.17441 0.81410 0.75542 0.53128 0.90727 0.92513 0.77238 -0.03219 0.16341 0.22317 1.17441 0.81413 0.75482 0.53590 0.93049 0.90250 0.77385 0.10744 0.02084 0.22218 1.17444 0.81414 0.75895 0.53453 0.93159 0.90193 0.75940 0.11773 0.03357 0.20330 0.50764 0.23491 0.50171 0.20530 0.47609 0.14581 0.51545 0.25304 0.50907 0.22361 0.51681 0.25066 0.51479 0.24514 0.51521 0.25184 0.51525 0.25009 0.51502 0.24912</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">F F F F F F O O C C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.150680 -0.128145 -0.145898 -0.135451 -0.150855 -0.139069 -0.385179 -0.190342 0.033116 -0.591718 0.365309 0.373417 0.174630 -0.287819 -0.264282 0.467765 -0.370266 -0.377477 -0.234383 -0.236556 -0.229569 0.257444 0.292999 0.378102 0.231507 0.267321 0.232529 0.240074 0.232948 0.234664 0.235865</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.33458788e+00 -7.17279230e-01 -2.26073272e-01</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">-3.3922 -1.8231 -0.5746</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8937</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-101.1420 -127.0151 -119.2789</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.4733 2.5039 2.3351</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.6700 -11.2031 -3.4669 3.4733 2.5039 2.3351</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-122.1471 -35.7952 22.0914 -26.6619 4.0140 48.1672 36.6211 5.7241 -0.9166 -12.1465</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7649.7461 -1212.3319 -583.2157 79.8895 67.6717 -36.5651 22.9869 99.5753 23.8496 -1517.1335 -1574.5750 -287.2440 98.5402 25.1814 -4.5081</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">-1249.5147314</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.675E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.473E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">10.9067924,-8.3292207,-2.5775718,2.5823053,1.861552,1.7361262</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H10F6O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.3345879 -0.7172792 -0.2260733</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="1.27908634"
                        y3="-1.87826846"
                        z3="-0.12688419">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000020326 -0.000026828 -0.000002825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000003064 -0.000034614 -0.000007081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000070047 0.000043503 -0.000047089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000037252 -0.000053201 0.000006424</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000080776 -0.000006568 0.000053663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000035190 0.000054016 0.000019962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000066781 0.000004206 0.000042432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000002069 0.000038086 -0.000011239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000054819 -0.000024119 0.000042760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000000795 0.000062382 -0.000009410</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000086140 0.000037529 0.000070385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000127299 -0.000013904 -0.000122798</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000029638 -0.000065257 0.000018908</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000037741 0.000033859 -0.000005808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000025952 -0.000010700 -0.000008808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000026914 0.000011869 0.000006660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000012760 -0.000019202 -0.000004158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000008365 0.000008589 -0.000002582</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000016545 -0.000012251 0.000006460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000021421 0.000006663 -0.000002538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000016868 -0.000004547 0.000011415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000008026 0.000006304 -0.000024926</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000009677 -0.000031560 -0.000005256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000023442 0.000025870 -0.000062301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000016248 -0.000004196 -0.000000008</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001023 -0.000001726 0.000002372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000007725 -0.000009107 0.000014620</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000585 0.000005204 -0.000000596</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001607 -0.000010536 0.000007306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000003681 -0.000004627 0.000010281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000004952 -0.000005138 0.000003776</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="0.89070196"
                        y3="-0.56621237"
                        z3="1.67573727"/>
                  <atom elementType="F"
                        id="a3"
                        x3="2.84470537"
                        y3="-1.68459405"
                        z3="1.51044389"/>
                  <atom elementType="F"
                        id="a4"
                        x3="4.26192114"
                        y3="0.83210226"
                        z3="-1.59432204"/>
                  <atom elementType="F"
                        id="a5"
                        x3="4.88314037"
                        y3="-0.39795821"
                        z3="0.1923837"/>
                  <atom elementType="F"
                        id="a6"
                        x3="3.6494041"
                        y3="-1.34250349"
                        z3="-1.47059105"/>
                  <atom elementType="O"
                        id="a7"
                        x3="2.86125812"
                        y3="1.28027593"
                        z3="1.02045777"/>
                  <atom elementType="O"
                        id="a8"
                        x3="0.16719299"
                        y3="2.65321711"
                        z3="0.04181173"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.51372106"
                        y3="0.27580389"
                        z3="0.04393169"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.53680328"
                        y3="0.91496991"
                        z3="-0.97472892"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.87888996"
                        y3="-0.96511884"
                        z3="0.76583213"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.82072409"
                        y3="-0.16832705"
                        z3="-0.71267946"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.20957614"
                        y3="1.46586575"
                        z3="-0.39469029"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.97614235"
                        y3="0.58240146"
                        z3="-0.46367401"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.20765653"
                        y3="1.02591983"
                        z3="-0.05041958"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.4751019"
                        y3="0.29191997"
                        z3="-0.0592829"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.59043624"
                        y3="-1.06385179"
                        z3="-0.49014814"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.65196046"
                        y3="0.96400327"
                        z3="0.38453221"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.83740723"
                        y3="-1.71561536"
                        z3="-0.47859972"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.90094618"
                        y3="0.31095578"
                        z3="0.39523538"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.99837293"
                        y3="-1.03212447"
                        z3="-0.03720496"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.33193979"
                        y3="0.17692893"
                        z3="-1.77002874"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.07216299"
                        y3="1.77450358"
                        z3="-1.41027405"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.53268716"
                        y3="0.93018323"
                        z3="1.66545583"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.83200139"
                        y3="-0.42868994"
                        z3="-0.86202127"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.24014034"
                        y3="2.05900241"
                        z3="0.32824709"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.70225956"
                        y3="-1.60775221"
                        z3="-0.82953786"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.57568239"
                        y3="2.00526634"
                        z3="0.72044652"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.91153161"
                        y3="-2.75684244"
                        z3="-0.81072159"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.79415107"
                        y3="0.84357637"
                        z3="0.73862101"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.9669247"
                        y3="-1.54393735"
                        z3="-0.03002847"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">302.12831919999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H10F6O2/c14-12(15,16)11(21,13(17,18)19)8-10(20)7-6-9-4-2-1-3-5-9/h1-7,21H,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,18,15,14,10,16,13,9,11,12,1,2,3,4,5,6,8,7/E:(2,3)(4,5)(12,13)(14,15,16,17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,20.1/rA:31FFFFFFOO1CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s7;s9;s1s2s3s9;s4s5s6s9;s8s10;s13;s14;s15;s16;s16;s17;s18;s19s20;s10;s10;s7;s14;s15;s17;s18;s19;s20;s21;/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">000294200</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H10F6O2)]</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="F"
                        id="a1"
                        x3="1.27909"
                        y3="-1.87827"
                        z3="-0.12688"/>
                  <atom elementType="F"
                        id="a2"
                        x3="0.8907"
                        y3="-0.56621"
                        z3="1.67574"/>
                  <atom elementType="F"
                        id="a3"
                        x3="2.84471"
                        y3="-1.68459"
                        z3="1.51044"/>
                  <atom elementType="F"
                        id="a4"
                        x3="4.26192"
                        y3="0.8321"
                        z3="-1.59432"/>
                  <atom elementType="F"
                        id="a5"
                        x3="4.88314"
                        y3="-0.39796"
                        z3="0.19238"/>
                  <atom elementType="F"
                        id="a6"
                        x3="3.6494"
                        y3="-1.3425"
                        z3="-1.47059"/>
                  <atom elementType="O"
                        id="a7"
                        x3="2.86126"
                        y3="1.28028"
                        z3="1.02046"/>
                  <atom elementType="O"
                        id="a8"
                        x3="0.16719"
                        y3="2.65322"
                        z3="0.04181"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.51372"
                        y3="0.2758"
                        z3="0.04393"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.5368"
                        y3="0.91497"
                        z3="-0.97473"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.87889"
                        y3="-0.96512"
                        z3="0.76583"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.82072"
                        y3="-0.16833"
                        z3="-0.71268"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.20958"
                        y3="1.46587"
                        z3="-0.39469"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.97614"
                        y3="0.5824"
                        z3="-0.46367"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.20766"
                        y3="1.02592"
                        z3="-0.05042"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.4751"
                        y3="0.29192"
                        z3="-0.05928"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.59044"
                        y3="-1.06385"
                        z3="-0.49015"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.65196"
                        y3="0.9640"
                        z3="0.38453"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.83741"
                        y3="-1.71562"
                        z3="-0.4786"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.90095"
                        y3="0.31096"
                        z3="0.39524"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.99837"
                        y3="-1.03212"
                        z3="-0.03721"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.33194"
                        y3="0.17693"
                        z3="-1.77003"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.07216"
                        y3="1.7745"
                        z3="-1.41027"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.53269"
                        y3="0.93018"
                        z3="1.66546"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.8320"
                        y3="-0.42869"
                        z3="-0.86202"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.24014"
                        y3="2.0590"
                        z3="0.32825"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.70226"
                        y3="-1.60775"
                        z3="-0.82954"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.57568"
                        y3="2.00527"
                        z3="0.72045"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.91153"
                        y3="-2.75684"
                        z3="-0.81072"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.79415"
                        y3="0.84358"
                        z3="0.73862"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.96693"
                        y3="-1.54394"
                        z3="-0.03003"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
               </bondArray>
               <formula concise="C13H10F6O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">302.12831919999985</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/C13H10F6O2/c14-12(15,16)11(21,13(17,18)19)8-10(20)7-6-9-4-2-1-3-5-9/h1-7,21H,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,18,15,14,10,16,13,9,11,12,1,2,3,4,5,6,8,7/E:(2,3)(4,5)(12,13)(14,15,16,17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,20.1/rA:31FFFFFFOO1CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s7;s9;s1s2s3s9;s4s5s6s9;s8s10;s13;s14;s15;s16;s16;s17;s18;s19s20;s10;s10;s7;s14;s15;s17;s18;s19;s20;s21;/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-7526.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=000294200-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">000294200</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">1 1 1 1 1 1 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000253 0.000057 0.086748 0.030567</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.525130e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1755.3615527070</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">230</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">544</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">230</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">79</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">79</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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="F"
                                 id="a1"
                                 x3="1.279086"
                                 y3="-1.878268"
                                 z3="-0.126884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="0.890702"
                                 y3="-0.566212"
                                 z3="1.675737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="2.844705"
                                 y3="-1.684594"
                                 z3="1.510444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="4.261921"
                                 y3="0.832102"
                                 z3="-1.594322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="4.88314"
                                 y3="-0.397958"
                                 z3="0.192384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="3.649404"
                                 y3="-1.342503"
                                 z3="-1.470591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.861258"
                                 y3="1.280276"
                                 z3="1.020458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.167193"
                                 y3="2.653217"
                                 z3="0.041812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.513721"
                                 y3="0.275804"
                                 z3="0.043932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.536803"
                                 y3="0.91497"
                                 z3="-0.974729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.87889"
                                 y3="-0.965119"
                                 z3="0.765832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.820724"
                                 y3="-0.168327"
                                 z3="-0.712679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.209576"
                                 y3="1.465866"
                                 z3="-0.39469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.976142"
                                 y3="0.582401"
                                 z3="-0.463674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.207657"
                                 y3="1.02592"
                                 z3="-0.05042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.475102"
                                 y3="0.29192"
                                 z3="-0.059283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.590436"
                                 y3="-1.063852"
                                 z3="-0.490148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.65196"
                                 y3="0.964003"
                                 z3="0.384532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.837407"
                                 y3="-1.715615"
                                 z3="-0.4786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.900946"
                                 y3="0.310956"
                                 z3="0.395235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.998373"
                                 y3="-1.032124"
                                 z3="-0.037205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.33194"
                                 y3="0.176929"
                                 z3="-1.770029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.072163"
                                 y3="1.774504"
                                 z3="-1.410274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.532687"
                                 y3="0.930183"
                                 z3="1.665456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.832001"
                                 y3="-0.42869"
                                 z3="-0.862021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.24014"
                                 y3="2.059002"
                                 z3="0.328247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.70226"
                                 y3="-1.607752"
                                 z3="-0.829538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.575682"
                                 y3="2.005266"
                                 z3="0.720447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.911532"
                                 y3="-2.756842"
                                 z3="-0.810722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.794151"
                                 y3="0.843576"
                                 z3="0.738621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.966925"
                                 y3="-1.543937"
                                 z3="-0.030028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                        </bondArray>
                        <formula concise="C13H10F6O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">302.12831919999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H10F6O2/c14-12(15,16)11(21,13(17,18)19)8-10(20)7-6-9-4-2-1-3-5-9/h1-7,21H,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,18,15,14,10,16,13,9,11,12,1,2,3,4,5,6,8,7/E:(2,3)(4,5)(12,13)(14,15,16,17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,20.1/rA:31FFFFFFOO1CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s7;s9;s1s2s3s9;s4s5s6s9;s8s10;s13;s14;s15;s16;s16;s17;s18;s19s20;s10;s10;s7;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 2.263134 0.000000 2.273657 2.257483 0.000000 4.289147 4.900376 4.240499 0.000000 3.909278 4.262418 2.747350 2.256386 0.000000 2.776869 4.255872 3.106628 2.262608 2.275908 0.000000 3.714305 2.778849 3.005131 2.999965 2.755029 3.702090 0.000000 4.668953 3.682105 5.304956 4.770764 5.618941 5.511709 3.178160 0.000000 2.488680 2.450708 2.470500 2.459583 2.467821 2.490477 1.443381 3.340403 0.000000 2.930433 3.104242 3.826804 2.795895 3.779405 3.131317 2.422478 2.435301 1.549378 0.000000 1.410868 1.401274 1.415941 3.805150 3.110632 2.877278 2.464078 4.067735 1.569726 2.584823 0.000000 3.118810 3.801036 2.862508 1.404567 1.414425 1.408002 2.454137 4.677463 1.574157 2.541357 2.567410 0.000000 3.521194 2.979923 4.527564 4.273438 5.065639 4.569126 3.011396 1.265754 2.630156 1.549665 3.169086 3.976442 0.000000 3.354754 3.062923 4.861613 5.364515 5.976847 5.110265 4.173166 2.418886 3.539888 2.585860 3.472421 4.861638 1.480269 0.000000 4.538450 3.887715 5.942183 6.654069 7.236421 6.475452 5.187039 2.880367 4.781526 3.858450 4.618481 6.181116 2.480945 1.372631 0.000000 5.226527 4.775660 6.805190 7.906305 8.390440 7.444576 6.503241 4.341919 5.989734 5.132779 5.561132 7.339471 3.881688 2.548080 1.464668 0.000000 4.950503 5.001930 6.767476 8.153119 8.527060 7.311238 7.028600 5.312190 6.272213 5.517167 5.612554 7.468385 4.566035 3.089560 2.544128 1.427258 0.000000 6.596769 5.893205 8.030114 9.131842 9.633794 8.813291 7.546713 5.118118 7.206706 6.336464 6.820477 8.618145 4.949099 3.791663 2.483472 1.426065 2.450325 0.000000 6.128756 6.226839 7.935496 9.514908 9.832369 8.552732 8.395950 6.663598 7.633995 6.913514 6.871717 8.798416 5.966649 4.493380 3.822949 2.462092 1.407077 2.821301 0.000000 7.524505 6.966749 9.039487 10.368886 10.809265 9.870381 8.837800 6.514093 8.422070 7.586946 7.892500 9.796329 6.268674 5.006506 3.788161 2.468130 2.830628 1.409451 2.449835 0.000000 7.327033 7.114113 9.001165 10.543889 10.902394 9.758613 9.217316 7.183466 8.612375 7.838941 7.918373 9.880135 6.701222 5.292577 4.313380 2.849645 2.450372 2.444425 1.417685 1.414341 0.000000 2.631835 3.552500 4.063893 3.007476 4.097875 2.787288 3.367938 3.281982 2.167219 1.104163 2.834435 2.726029 2.193768 2.682949 4.025741 5.103678 5.235209 6.408485 6.581060 7.551223 7.628760 0.000000 3.952063 4.049477 4.592687 2.391032 3.897396 3.493860 2.602958 2.551392 2.134430 1.102320 3.504044 2.705309 2.143805 3.407246 4.552630 5.898761 6.400619 7.006573 7.796865 8.304957 8.654249 1.797109 0.000000 4.022263 3.036345 2.708211 3.341789 2.399505 3.874728 0.994688 4.114804 2.023819 3.309737 2.671430 2.635378 3.946419 4.998368 5.992074 7.245082 7.704653 8.284344 9.036354 9.538885 9.878806 4.148884 3.508008 0.000000 2.664281 3.070315 4.552368 5.298481 5.811674 4.613936 4.483799 3.363548 3.537078 2.725685 3.207272 4.662397 2.211928 1.096249 2.160328 2.854759 2.854940 4.252714 4.224508 5.274654 5.266484 2.423612 3.686301 5.223522 0.000000 5.300395 4.302284 6.423998 6.890454 7.536327 7.035111 5.206710 2.496075 5.085256 4.155942 5.128664 6.540535 2.622128 2.098852 1.100773 2.190409 3.499327 2.649352 4.652368 4.057296 4.879849 4.550244 4.658256 6.032238 3.096483 0.000000 4.051915 4.502287 6.020817 7.418733 7.748950 6.389440 6.535742 5.210458 5.614017 4.935065 4.893375 6.680937 4.256173 2.812492 2.790678 2.190738 1.095385 3.448075 2.166482 3.925952 3.438532 4.510474 5.879798 7.179183 2.211133 3.872868 0.000000 7.076589 6.116080 8.324741 9.210738 9.773620 9.146597 7.478215 4.834796 7.328598 6.436213 7.105403 8.790790 4.942993 4.047638 2.675985 2.180553 3.443216 1.096762 3.918057 2.175494 3.438579 6.666730 6.984774 8.233741 4.737457 2.368853 4.355004 0.000000 6.289935 6.681860 8.166807 9.881639 10.124532 8.702035 8.948062 7.469203 8.066087 7.422272 7.197612 9.108365 6.650571 5.172841 4.711506 3.452961 2.171239 3.916720 1.095424 3.441607 2.180414 6.964785 8.346530 9.540988 4.697393 5.623694 2.490310 5.013476 0.000000 8.563568 7.869095 9.994744 11.299535 11.755803 10.896210 9.669388 7.226386 9.351013 8.505613 8.859670 10.761310 7.122066 5.946676 4.657442 3.457898 3.925805 2.174595 3.443825 1.095177 2.180234 8.530598 9.170382 10.368708 6.303011 4.731245 5.021126 2.504288 4.348302 0.000000 8.253354 8.099869 9.932820 11.583590 11.907425 10.715514 10.279732 8.277494 9.653993 8.902363 8.900386 10.896407 7.790639 6.371722 5.408809 3.945130 3.441347 3.438122 2.183011 2.181235 1.095489 8.652176 9.727396 10.919606 6.290730 5.954160 4.339430 4.344893 2.511028 2.514138 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H10F6O2</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="F"
                                 id="a1"
                                 x3="1.075291"
                                 y3="-1.820439"
                                 z3="-0.23407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="0.648087"
                                 y3="-0.669284"
                                 z3="1.667013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="2.604679"
                                 y3="-1.773761"
                                 z3="1.447688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="4.091006"
                                 y3="1.000123"
                                 z3="-1.394534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="4.672218"
                                 y3="-0.382244"
                                 z3="0.291447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="3.474815"
                                 y3="-1.175513"
                                 z3="-1.473972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.633494"
                                 y3="1.222451"
                                 z3="1.218131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.037734"
                                 y3="2.681853"
                                 z3="0.304136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.306973"
                                 y3="0.307607"
                                 z3="0.15052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.352983"
                                 y3="1.03535"
                                 z3="-0.829717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.655813"
                                 y3="-0.989888"
                                 z3="0.747627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.630048"
                                 y3="-0.07216"
                                 z3="-0.613167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.01362"
                                 y3="1.53689"
                                 z3="-0.233037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.170747"
                                 y3="0.665648"
                                 z3="-0.404532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.410813"
                                 y3="1.074501"
                                 z3="0.018778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.678131"
                                 y3="0.347123"
                                 z3="-0.081612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.784666"
                                 y3="-0.965731"
                                 z3="-0.631275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.864108"
                                 y3="0.98088"
                                 z3="0.393226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.031921"
                                 y3="-1.61301"
                                 z3="-0.703731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-6.11336"
                                 y3="0.332401"
                                 z3="0.319773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.201951"
                                 y3="-0.967716"
                                 z3="-0.229964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.165257"
                                 y3="0.369811"
                                 z3="-1.690526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.898214"
                                 y3="1.928226"
                                 z3="-1.176996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.290421"
                                 y3="0.815937"
                                 z3="1.844708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.018408"
                                 y3="-0.30729"
                                 z3="-0.88614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.451078"
                                 y3="2.070789"
                                 z3="0.485137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.889528"
                                 y3="-1.480181"
                                 z3="-0.997253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.794695"
                                 y3="1.988775"
                                 z3="0.820092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.099265"
                                 y3="-2.621205"
                                 z3="-1.126769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-7.013619"
                                 y3="0.835278"
                                 z3="0.688639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-7.170687"
                                 y3="-1.475868"
                                 z3="-0.288512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                        </bondArray>
                        <formula concise="C13H10F6O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">302.12831919999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H10F6O2/c14-12(15,16)11(21,13(17,18)19)8-10(20)7-6-9-4-2-1-3-5-9/h1-7,21H,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,18,15,14,10,16,13,9,11,12,1,2,3,4,5,6,8,7/E:(2,3)(4,5)(12,13)(14,15,16,17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,20.1/rA:31FFFFFFOO1CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s7;s9;s1s2s3s9;s4s5s6s9;s8s10;s13;s14;s15;s16;s16;s17;s18;s19s20;s10;s10;s7;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6904053 0.1312160 0.1236031</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= 10731 NPrTT= 56416 LenC2= 8836 LenP2D= 28379.</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= 230 RedAO= T EigKep= 9.92D-04 NBF= 230</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230</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= 222 222 222 222 222 MxSgAt= 31 MxSgA2= 31.</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">-1249.09086444617</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.06247895067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.028385495506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1248.99100766877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.071471281894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1247.23531005415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.755697614625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1247.23544374044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000133686292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1246.48421113086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.751232609575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1243.90817513818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.576035992686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1243.80603391821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.102141219968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.14129019192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-5.335256273712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.42755241920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.286262227282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.45726457538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029712156178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.50774359234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050479016958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.51393485554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006191263199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.51468291251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000748056970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.51472604296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043130450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.51474079397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014751011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.51474253368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001739710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.51474321203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000678348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.51474329790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000085872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.51474332694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.51474332786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.51474332833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.51474332835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1249.51474332832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000029</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">-1249.51474333</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.243989228372e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.454050936497e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.205185412090e+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=359206423.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      180448 IEndB=      180448 NGot=   939524096 MDV=   586480754</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   586480754 LenY=   586427413</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=  26565 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=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 939523552 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=359035451.</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= 26565 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 1.24D-14 1.04D-09 XBig12= 7.85D+02 2.44D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 1.24D-14 1.04D-09 XBig12= 1.76D+02 1.96D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 1.24D-14 1.04D-09 XBig12= 7.38D-01 7.27D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 1.24D-14 1.04D-09 XBig12= 6.90D-04 3.14D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">80 vectors produced by pass 4 Test12= 1.24D-14 1.04D-09 XBig12= 2.64D-07 4.15D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 1.24D-14 1.04D-09 XBig12= 2.12D-11 2.84D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.24D-14 1.04D-09 XBig12= 3.77D-15 6.70D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 472 with 96 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 167.85 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">264.319 28.201 143.284 -6.161 19.647 95.947</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">480.607 74.562 302.205 -16.335 62.490 170.772</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">PT2286.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-23T08:49:26.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-24.33714 -24.33691 -24.33598 -24.33498 -24.33479 -24.33410 -18.82197 -18.76000 -10.18472 -10.18401 -10.05939 -10.00165 -9.94392 -9.93863 -9.93688 -9.92856 -9.92754 -9.92716 -9.92646 -9.92559 -9.92264 -1.22718 -1.22158 -1.14893 -1.14688 -1.14536 -1.14342 -1.00406 -0.95496 -0.80053 -0.79071 -0.74399 -0.70365 -0.69544 -0.67977 -0.67672 -0.61743 -0.59658 -0.56877 -0.56835 -0.56443 -0.55480 -0.54619 -0.53986 -0.53391 -0.53038 -0.48771 -0.48121 -0.45276 -0.43550 -0.43190 -0.42478 -0.42313 -0.42020 -0.41799 -0.41452 -0.41030 -0.40504 -0.39611 -0.39425 -0.39258 -0.38861 -0.38567 -0.37834 -0.37602 -0.37299 -0.36919 -0.35980 -0.35634 -0.34399 -0.34214 -0.32978 -0.32491 -0.31501 -0.28875 -0.28418 -0.24696 -0.22338 -0.21242</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="151">-0.12252 -0.05721 -0.04880 -0.03701 -0.01684 0.00484 0.00911 0.01586 0.01840 0.03802 0.04437 0.07790 0.08390 0.09095 0.10829 0.11397 0.11793 0.12471 0.12767 0.13298 0.13507 0.14550 0.15466 0.16718 0.17171 0.18488 0.20211 0.20867 0.20962 0.22041 0.22939 0.24740 0.25641 0.25821 0.26069 0.26885 0.27864 0.29108 0.29898 0.30448 0.30979 0.31556 0.32126 0.32598 0.33605 0.34415 0.34671 0.35025 0.35679 0.37155 0.37491 0.37758 0.38816 0.39563 0.40308 0.40872 0.41411 0.42542 0.44059 0.44623 0.45642 0.46608 0.47435 0.49054 0.50455 0.51788 0.54295 0.55258 0.56623 0.58151 0.59304 0.61741 0.62916 0.64099 0.64821 0.68044 0.69576 0.71449 0.71709 0.73314 0.74742 0.76004 0.76950 0.78849 0.80731 0.81788 0.82499 0.84102 0.85480 0.86823 0.88186 0.89710 0.90544 0.90699 0.92546 0.92970 0.94502 0.96384 0.97249 0.99187 1.00435 1.02195 1.03096 1.03887 1.04419 1.06791 1.07857 1.11509 1.12079 1.12785 1.15115 1.16249 1.17799 1.19068 1.21278 1.21926 1.25898 1.28349 1.33737 1.35297 1.43701 1.47805 1.66849 1.71080 1.80842 1.85997 1.90343 1.91957 2.11035 2.15366 22.19418 22.30067 22.34196 22.45111 22.48281 22.52324 22.53403 22.58482 22.61905 22.64793 22.67148 22.73985 22.76311 41.49681 41.53787 52.89028 52.90603 52.93546 52.93973 53.00291 53.03330</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">F F F F F F O O C C C C C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">-0.150691 -0.128151 -0.145884 -0.135428 -0.150845 -0.139079 -0.385093 -0.190300 0.032758 -0.591647 0.365431 0.373438 0.174576 -0.287846 -0.264281 0.467761 -0.370151 -0.377530 -0.234354 -0.236523 -0.229587 0.257494 0.292995 0.378090 0.231529 0.267313 0.232509 0.240063 0.232922 0.234638 0.235873</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">F F F F F F O O C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.150691 -0.128151 -0.145884 -0.135428 -0.150845 -0.139079 -0.007003 -0.190300 0.032758 -0.041158 0.365431 0.373438 0.174576 -0.056317 0.003033 0.467761 -0.137642 -0.137467 -0.001433 -0.001885 0.006286</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.32975998e+00 -6.91645344e-01 -3.16724673e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.64318750e+02 2.82009937e+01 1.43284495e+02 -6.16091675e+00 1.96471828e+01 9.59470518e+01</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">-8.3410 -1.3566 -0.0010 -0.0008 -0.0007 3.4638 14.4576 23.7536 30.9146</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="87">14.0706 23.5845 30.8922 47.7981 71.1773 83.0646 90.4195 113.1554 142.7285 157.9489 180.6016 201.5311 235.8457 241.3302 267.4591 278.3288 287.2333 300.9666 310.7896 342.7547 389.0661 400.7514 402.5945 449.1018 456.6490 471.1825 483.1202 487.9063 524.7911 554.0651 561.1011 611.8948 614.4583 635.1384 669.2467 691.0177 723.6940 775.4980 816.5653 847.2161 862.8467 892.5004 900.5071 926.8725 931.6061 982.0462 988.2560 995.4324 998.4345 1000.8632 1012.4034 1016.7508 1022.7025 1027.6126 1074.9632 1085.6390 1100.5963 1127.0109 1146.3458 1167.0209 1175.5428 1191.9735 1222.6224 1270.5079 1301.3117 1307.9397 1327.1839 1330.2854 1337.9544 1388.9642 1440.7140 1442.6299 1484.9478 1561.0394 1580.3602 1610.5808 1642.0286 3031.4111 3094.5941 3107.5500 3127.6519 3131.3792 3135.3031 3144.3305 3155.2826 3169.7473 3522.1046</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="87">9.1517 4.8871 6.8825 15.7218 13.1788 7.2069 5.2405 5.8618 7.1177 11.2043 4.2939 8.7244 8.6117 8.5477 11.9156 2.8779 8.6089 12.7727 7.4211 2.8077 1.2784 10.3284 2.7527 10.0713 15.1498 2.9489 3.4475 10.4015 6.4549 6.7369 8.9433 11.3773 7.0249 6.4978 10.0885 1.8804 3.1365 2.0314 5.8076 1.3081 3.0193 2.0532 4.0734 3.3380 1.5636 1.3901 5.8831 3.3845 2.1524 2.3454 2.6293 2.1280 2.7213 2.6069 8.3045 1.6232 8.3452 3.5156 8.0064 4.2106 1.0663 1.1238 1.5779 1.4813 1.7131 1.5405 1.7303 1.3804 1.3913 6.9616 2.2304 1.1014 2.3041 8.3326 5.6017 5.9712 5.5607 1.0594 1.0897 1.1023 1.0863 1.0887 1.0896 1.0916 1.0964 1.1016 1.0659</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="87">0.0011 0.0016 0.0039 0.0212 0.0393 0.0293 0.0252 0.0442 0.0854 0.1647 0.0825 0.2088 0.2822 0.2933 0.5022 0.1314 0.4185 0.6817 0.4223 0.1943 0.1140 0.9773 0.2629 1.1968 1.8613 0.3857 0.4741 1.4589 1.0474 1.2185 1.6589 2.5098 1.5627 1.5444 2.6622 0.5290 0.9678 0.7198 2.2816 0.5532 1.3244 0.9636 1.9462 1.6896 0.7995 0.7899 3.3853 1.9759 1.2642 1.3843 1.5878 1.2962 1.6770 1.6219 5.6539 1.1272 5.9558 2.6309 6.1990 3.3787 0.8682 0.9407 1.3897 1.4088 1.7092 1.5527 1.7957 1.4393 1.4674 7.9131 2.7277 1.3505 2.9934 11.9636 8.2430 9.1260 8.8336 5.7361 6.1482 6.2718 6.2611 6.2894 6.3108 6.3589 6.4315 6.5214 7.7908</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="87">0.4733 0.1798 0.2601 0.1764 0.2649 1.1018 0.1558 2.2963 0.0342 2.0925 1.1994 4.7697 0.3837 1.3442 4.9410 1.7902 7.8916 2.4944 3.7666 3.1346 160.7577 15.7502 0.1138 13.4376 10.6945 3.2665 11.1055 0.5445 4.5647 39.7723 11.9860 28.0925 6.5195 21.8677 4.2610 34.0955 42.8878 36.3945 11.3590 1.2761 44.6076 4.4869 17.6513 44.7074 5.1860 0.4426 20.8365 144.8173 13.9263 38.1556 36.8003 65.6642 63.9627 69.4292 239.3706 4.0711 210.6875 200.2381 348.1383 37.0744 1.3261 12.6122 17.6554 0.8480 24.5888 40.2228 28.6854 18.5281 60.9557 21.8894 29.3531 23.3622 19.5226 449.4315 5.5772 0.2250 167.3019 2.5554 0.8961 0.8083 3.5556 2.3761 6.9143 5.3995 34.0576 26.5450 34.3322</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="31">9 9 9 9 9 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
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                        <array dataType="xsd:double" id="a1.61" size="3">-0.000008141 -0.000002284 0.000015168</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="0.890702"
                        y3="-0.566212"
                        z3="1.675737"/>
                  <atom elementType="F"
                        id="a3"
                        x3="2.844705"
                        y3="-1.684594"
                        z3="1.510444"/>
                  <atom elementType="F"
                        id="a4"
                        x3="4.261921"
                        y3="0.832102"
                        z3="-1.594322"/>
                  <atom elementType="F"
                        id="a5"
                        x3="4.88314"
                        y3="-0.397958"
                        z3="0.192384"/>
                  <atom elementType="F"
                        id="a6"
                        x3="3.649404"
                        y3="-1.342503"
                        z3="-1.470591"/>
                  <atom elementType="O"
                        id="a7"
                        x3="2.861258"
                        y3="1.280276"
                        z3="1.020458"/>
                  <atom elementType="O"
                        id="a8"
                        x3="0.167193"
                        y3="2.653217"
                        z3="0.041812"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.513721"
                        y3="0.275804"
                        z3="0.043932"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.536803"
                        y3="0.91497"
                        z3="-0.974729"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.87889"
                        y3="-0.965119"
                        z3="0.765832"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.820724"
                        y3="-0.168327"
                        z3="-0.712679"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.209576"
                        y3="1.465866"
                        z3="-0.39469"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.976142"
                        y3="0.582401"
                        z3="-0.463674"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.207657"
                        y3="1.02592"
                        z3="-0.05042"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.475102"
                        y3="0.29192"
                        z3="-0.059283"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.590436"
                        y3="-1.063852"
                        z3="-0.490148"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.65196"
                        y3="0.964003"
                        z3="0.384532"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.837407"
                        y3="-1.715615"
                        z3="-0.4786"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.900946"
                        y3="0.310956"
                        z3="0.395235"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.998373"
                        y3="-1.032124"
                        z3="-0.037205"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.33194"
                        y3="0.176929"
                        z3="-1.770029"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.072163"
                        y3="1.774504"
                        z3="-1.410274"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.532687"
                        y3="0.930183"
                        z3="1.665456"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.832001"
                        y3="-0.42869"
                        z3="-0.862021"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.24014"
                        y3="2.059002"
                        z3="0.328247"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.70226"
                        y3="-1.607752"
                        z3="-0.829538"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.575682"
                        y3="2.005266"
                        z3="0.720447"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.911532"
                        y3="-2.756842"
                        z3="-0.810722"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.794151"
                        y3="0.843576"
                        z3="0.738621"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.966925"
                        y3="-1.543937"
                        z3="-0.030028"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">302.12831919999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H10F6O2/c14-12(15,16)11(21,13(17,18)19)8-10(20)7-6-9-4-2-1-3-5-9/h1-7,21H,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,19,20,17,18,15,14,10,16,13,9,11,12,1,2,3,4,5,6,8,7/E:(2,3)(4,5)(12,13)(14,15,16,17,18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,20.1/rA:31FFFFFFOO1CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s7;s9;s1s2s3s9;s4s5s6s9;s8s10;s13;s14;s15;s16;s16;s17;s18;s19s20;s10;s10;s7;s14;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
