<?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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000298192</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-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="0.89139"
                        y3="2.92214"
                        z3="0.58476"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-0.88226"
                        y3="2.93538"
                        z3="-0.53241"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-1.34257"
                        y3="2.07397"
                        z3="1.99329"/>
                  <atom elementType="F"
                        id="a4"
                        x3="0.24124"
                        y3="0.70758"
                        z3="1.94459"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-0.24221"
                        y3="0.74016"
                        z3="-1.92821"/>
                  <atom elementType="F"
                        id="a6"
                        x3="1.34759"
                        y3="2.10017"
                        z3="-1.95479"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-4.3097"
                        y3="-2.71022"
                        z3="-0.7316"/>
                  <atom elementType="O"
                        id="a8"
                        x3="4.29356"
                        y3="-2.74081"
                        z3="0.69173"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.0026"
                        y3="2.07178"
                        z3="0.01919"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.71534"
                        y3="1.22768"
                        z3="1.13546"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.71666"
                        y3="1.24277"
                        z3="-1.11081"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.67623"
                        y3="0.18487"
                        z3="0.63395"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.67297"
                        y3="0.18771"
                        z3="-0.62643"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.88535"
                        y3="0.59069"
                        z3="0.04382"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.88399"
                        y3="0.57855"
                        z3="-0.03016"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.3931"
                        y3="-1.1873"
                        z3="0.77245"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.38359"
                        y3="-1.18077"
                        z3="-0.78687"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.79757"
                        y3="-0.35172"
                        z3="-0.42949"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.79205"
                        y3="-0.37546"
                        z3="0.42769"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.28597"
                        y3="-2.14553"
                        z3="0.30673"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.27221"
                        y3="-2.15037"
                        z3="-0.33685"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.48204"
                        y3="-1.71243"
                        z3="-0.2941"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.47035"
                        y3="-1.73237"
                        z3="0.27055"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.1311"
                        y3="1.65175"
                        z3="-0.04977"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.13451"
                        y3="1.63685"
                        z3="0.08046"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.4670"
                        y3="-1.5214"
                        z3="1.24935"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.4559"
                        y3="-1.50294"
                        z3="-1.26884"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.72793"
                        y3="-0.0332"
                        z3="-0.88984"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.72394"
                        y3="-0.06856"
                        z3="0.89283"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.08644"
                        y3="-3.21146"
                        z3="0.40272"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.06787"
                        y3="-3.21372"
                        z3="-0.44987"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.13886"
                        y3="-2.35996"
                        z3="-1.14681"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.12434"
                        y3="-2.40103"
                        z3="1.11238"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
               </bondArray>
               <formula concise="C15H10F6O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">326.1497191999998</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/C15H10F6O2/c16-13(17,9-1-5-11(22)6-2-9)15(20,21)14(18,19)10-3-7-12(23)8-4-10/h1-8,22-23H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,16,15,17,18,20,19,21,12,13,22,23,10,11,9,3,4,5,6,1,2,7,8/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(16,17,18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:33FFFFFFOOCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s1s2;s3s4s9;s5s6s9;s10;s11;s12;s13;s12;s13;s14;s15;s16;s17;s7s18s20;s8s19s21;s14;s15;s16;s17;s18;s19;s20;s21;s7;s8;/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-29699.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=000298192.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000298192</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">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 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="33">1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 3 4 5 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">9 9 10 10 11 11 22 32 23 33 10 11 12 13 14 16 15 17 18 24 19 25 20 26 21 27 22 28 23 29 22 30 23 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.3539 1.3539 1.3585 1.3566 1.3565 1.3585 1.3682 0.9913 1.3682 0.9913 1.5729 1.5729 1.5041 1.5041 1.4053 1.4079 1.4053 1.4079 1.3944 1.0932 1.3944 1.0932 1.3901 1.0939 1.3901 1.0939 1.4034 1.0858 1.4033 1.0858 1.4068 1.0887 1.4068 1.0887</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="56">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">22 23 1 1 1 2 2 10 3 3 3 4 4 9 5 5 5 6 6 9 10 10 14 11 11 15 12 12 18 13 13 19 12 12 20 13 13 21 14 14 22 15 15 23 16 16 22 17 17 23 7 7 18 8 8 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 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 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">32 33 2 10 11 10 11 11 4 9 12 9 12 12 6 9 13 9 13 13 14 16 16 15 17 17 18 24 24 19 25 25 20 26 26 21 27 27 22 28 28 23 29 29 22 30 30 23 31 31 18 20 20 19 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">112.4728 112.4729 101.4558 109.8915 109.4587 109.4593 109.8891 115.736 100.8235 108.9399 110.3341 107.8904 112.5534 115.2794 100.8232 107.8947 112.5552 108.9363 110.3348 115.2768 119.3053 120.9607 119.7212 119.3052 120.9598 119.7223 120.6801 120.6417 118.6777 120.6798 120.6419 118.6779 120.6447 120.716 118.6392 120.6438 120.7146 118.6415 118.3909 120.4116 121.1974 118.3905 120.4108 121.1987 118.4871 121.8482 119.6628 118.4871 121.8499 119.6611 122.7007 115.2361 122.0632 122.7018 115.2344 122.0638</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="82">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">32 32 33 33 1 1 1 2 2 2 11 11 11 1 1 1 2 2 2 10 10 10 3 3 4 4 9 9 5 5 6 6 9 9 10 10 16 16 10 10 14 14 11 11 17 17 11 11 15 15 12 12 24 24 13 13 25 25 12 12 26 26 13 13 27 27 14 14 28 28 15 15 29 29 16 16 30 30 17 17 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">22 22 23 23 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="82">18 20 19 21 3 4 12 3 4 12 3 4 12 5 6 13 5 6 13 5 6 13 14 16 14 16 14 16 15 17 15 17 15 17 18 24 18 24 20 26 20 26 19 25 19 25 21 27 21 27 22 28 22 28 23 29 23 29 22 30 22 30 23 31 23 31 7 20 7 20 8 21 8 21 7 18 7 18 8 19 8 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="82">0.0708 179.9737 0.0759 179.979 58.6755 -49.9507 -176.6892 -51.925 -160.5513 72.7102 -176.7352 74.6386 -52.0999 -160.5604 -51.9342 72.6971 -49.9614 58.6648 -176.7039 74.6268 -176.747 -52.1157 53.8749 -124.8185 165.6371 -13.0562 -70.0302 111.2764 165.6224 -13.076 53.8591 -124.8393 -70.0397 111.2619 -179.9284 -0.1661 -1.2186 178.5437 179.9904 0.0507 1.3024 -178.6373 -179.9308 -0.1653 -1.216 178.5495 179.9932 0.0552 1.3002 -178.6378 0.3989 -179.6483 -179.3681 0.5848 0.397 -179.6513 -179.373 0.5786 -0.5615 179.9407 179.3793 -0.1185 -0.5605 179.9407 179.3787 -0.1201 -179.7478 0.3559 0.2998 -179.5965 -179.7468 0.3566 0.3019 -179.5947 179.8218 -0.2747 -0.6692 179.2344 179.8213 -0.2749 -0.6686 179.2351</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">182</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 12561 NPrTT= 66216 LenC2= 11010 LenP2D= 35615.</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= 250 RedAO= T EigKep= 6.00D-04 NBF= 250</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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 9 out of a maximum of 182</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="93">0.00325 0.00639 0.00684 0.00712 0.01459 0.01499 0.01997 0.02007 0.02032 0.02050 0.02068 0.02072 0.02076 0.02090 0.02102 0.02102 0.02103 0.02112 0.02115 0.02119 0.02120 0.02143 0.02157 0.02515 0.04705 0.05416 0.06268 0.07069 0.07885 0.08206 0.14236 0.15443 0.15566 0.15737 0.15837 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16013 0.16263 0.19628 0.20570 0.20927 0.21556 0.21998 0.22036 0.22563 0.22976 0.23997 0.24022 0.24350 0.24993 0.25000 0.25084 0.25748 0.25874 0.27315 0.29574 0.31695 0.31957 0.34362 0.34432 0.34457 0.34498 0.34965 0.34996 0.35303 0.35330 0.37953 0.41066 0.41203 0.41727 0.41849 0.44090 0.44635 0.44704 0.44738 0.45654 0.45727 0.46995 0.47059 0.47369 0.49259 0.49613 0.51323 0.51597 0.53256 0.53654 0.54123 0.54211</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.40625723D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00141801 0.00000095</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000045 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="172">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="172">2.69117 2.69122 2.72546 2.70719 2.70729 2.72543 2.64401 1.87001 2.64401 1.87000 2.97366 2.97374 2.84314 2.84315 2.67621 2.67778 2.67620 2.67781 2.65848 2.06649 2.65850 2.06650 2.65597 2.06684 2.65591 2.06685 2.67921 2.07316 2.67924 2.07314 2.67352 2.06610 2.67355 2.06610 1.94423 1.94427 1.86207 1.89281 1.87425 1.87407 1.89264 2.05917 1.84668 1.82933 1.92075 1.85981 1.93751 2.05590 1.84683 1.85965 1.93714 1.82931 1.92076 2.05629 2.08524 2.10585 2.09164 2.08554 2.10551 2.09165 2.09671 2.09674 2.08974 2.09668 2.09671 2.08979 2.09998 2.09125 2.09188 2.10000 2.09116 2.09194 2.08826 2.09131 2.10361 2.08827 2.09128 2.10363 2.08696 2.11914 2.07706 2.08695 2.11912 2.07710 2.14431 2.03610 2.10277 2.14434 2.03607 2.10276 0.00617 -3.14036 0.00641 -3.14018 1.00002 -0.95257 -3.14158 -1.00599 -2.95858 1.13559 3.13409 1.18150 -1.00751 -2.96196 -1.00927 1.13256 -0.95594 0.99675 3.13858 1.17775 3.13043 -1.01092 0.87030 -2.23890 2.90877 -0.20043 -1.22414 1.94984 2.90785 -0.20038 0.86941 -2.23882 -1.22530 1.94966 -3.12025 0.01943 -0.01077 3.12891 3.11858 -0.00889 0.00949 -3.11798 -3.11920 0.02029 -0.01070 3.12879 3.11751 -0.00976 0.00939 -3.11788 0.00372 -3.14050 -3.13596 0.00300 0.00378 -3.14056 -3.13571 0.00313 -0.00115 -3.13614 3.12631 -0.00868 -0.00116 -3.13597 3.12610 -0.00871 3.14115 0.00467 0.00221 -3.13427 3.14091 0.00450 0.00209 -3.13431 3.14045 -0.00596 -0.00759 3.12919 3.14065 -0.00581 -0.00756 3.12916</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="172">-0.00004 -0.00004 0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00005 -0.00005 -0.00005 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00003 0.00000 -0.00002 -0.00005 -0.00002 0.00006 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="172">0.00009 0.00009 -0.00001 -0.00006 -0.00006 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00020 -0.00023 -0.00010 -0.00010 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00002 -0.00004 -0.00003 -0.00004 -0.00003 -0.00004 -0.00001 -0.00004 -0.00002 -0.00003 -0.00003 -0.00011 0.00002 -0.00005 0.00003 0.00007 0.00003 0.00005 0.00003 -0.00003 -0.00011 -0.00005 0.00011 0.00003 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00001 0.00004 -0.00006 0.00002 0.00004 -0.00006 -0.00004 0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00003 -0.00003 0.00006 -0.00003 -0.00003 0.00006 0.00000 -0.00010 0.00000 -0.00008 -0.00172 -0.00174 -0.00166 -0.00161 -0.00163 -0.00155 -0.00176 -0.00178 -0.00170 0.00087 0.00091 0.00091 0.00074 0.00078 0.00078 0.00087 0.00091 0.00091 -0.00014 -0.00024 -0.00013 -0.00022 -0.00024 -0.00034 -0.00009 -0.00024 -0.00012 -0.00026 -0.00014 -0.00028 -0.00026 -0.00015 -0.00016 -0.00005 0.00018 0.00055 0.00008 0.00045 -0.00029 -0.00017 -0.00015 -0.00003 0.00022 0.00060 0.00007 0.00045 0.00013 0.00009 0.00002 -0.00002 0.00012 0.00009 0.00000 -0.00003 0.00003 0.00011 -0.00034 -0.00026 0.00003 0.00011 -0.00035 -0.00028 -0.00012 -0.00002 -0.00008 0.00002 -0.00010 -0.00002 -0.00007 0.00001 0.00003 -0.00006 -0.00005 -0.00014 0.00002 -0.00006 -0.00005 -0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="172">-0.00014 -0.00014 0.00007 0.00005 0.00007 0.00006 -0.00004 0.00001 -0.00004 0.00001 0.00012 0.00009 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00003 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00002 0.00010 -0.00002 -0.00001 0.00004 -0.00001 -0.00008 0.00004 0.00007 0.00003 -0.00005 -0.00010 0.00002 0.00004 -0.00003 -0.00006 0.00005 0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00005 -0.00003 -0.00002 0.00005 -0.00003 -0.00002 -0.00003 0.00004 -0.00002 -0.00002 0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00011 0.00001 0.00011 0.00001 0.00001 -0.00004 0.00013 -0.00011 -0.00017 0.00000 -0.00008 -0.00013 0.00003 -0.00001 0.00005 0.00011 0.00010 0.00016 0.00022 0.00008 0.00014 0.00020 0.00002 0.00012 0.00003 0.00013 -0.00012 -0.00001 0.00009 0.00014 0.00006 0.00010 -0.00002 0.00003 -0.00008 0.00016 -0.00019 0.00006 -0.00008 -0.00022 0.00003 -0.00012 -0.00014 0.00014 -0.00019 0.00010 -0.00002 -0.00020 0.00002 -0.00015 0.00024 0.00010 0.00000 -0.00014 0.00025 0.00012 -0.00003 -0.00016 0.00007 0.00003 0.00022 0.00017 0.00007 0.00002 0.00025 0.00019 -0.00024 -0.00014 -0.00010 0.00000 -0.00025 -0.00015 -0.00012 -0.00002 0.00008 -0.00002 0.00012 0.00003 0.00008 -0.00001 0.00013 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="172">-0.00005 -0.00005 0.00006 0.00000 0.00001 0.00005 -0.00003 0.00002 -0.00004 0.00002 -0.00008 -0.00014 -0.00012 -0.00013 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00001 -0.00003 -0.00001 -0.00004 0.00001 -0.00004 0.00001 -0.00004 -0.00003 -0.00004 -0.00003 -0.00004 -0.00001 -0.00005 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00007 0.00006 0.00007 -0.00005 0.00009 0.00010 0.00001 -0.00017 -0.00015 0.00013 0.00007 -0.00005 -0.00007 0.00008 0.00001 -0.00003 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00005 -0.00002 -0.00002 0.00005 0.00010 -0.00009 0.00011 -0.00007 -0.00171 -0.00178 -0.00154 -0.00173 -0.00180 -0.00156 -0.00184 -0.00191 -0.00167 0.00086 0.00096 0.00102 0.00084 0.00094 0.00100 0.00095 0.00105 0.00111 -0.00012 -0.00012 -0.00010 -0.00009 -0.00035 -0.00035 0.00000 -0.00010 -0.00006 -0.00016 -0.00015 -0.00025 -0.00034 0.00001 -0.00035 0.00001 0.00010 0.00033 0.00011 0.00034 -0.00043 -0.00003 -0.00033 0.00007 0.00019 0.00040 0.00009 0.00030 0.00038 0.00020 0.00002 -0.00016 0.00037 0.00021 -0.00003 -0.00019 0.00010 0.00014 -0.00012 -0.00009 0.00010 0.00013 -0.00010 -0.00008 -0.00036 -0.00016 -0.00018 0.00002 -0.00035 -0.00017 -0.00019 -0.00001 0.00011 -0.00008 0.00007 -0.00011 0.00010 -0.00007 0.00008 -0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="172">2.69111 2.69117 2.72552 2.70718 2.70730 2.72548 2.64398 1.87003 2.64397 1.87002 2.97358 2.97361 2.84302 2.84302 2.67619 2.67776 2.67618 2.67779 2.65845 2.06648 2.65847 2.06649 2.65593 2.06685 2.65587 2.06685 2.67918 2.07313 2.67920 2.07312 2.67348 2.06609 2.67350 2.06609 1.94422 1.94425 1.86205 1.89281 1.87418 1.87413 1.89271 2.05912 1.84677 1.82943 1.92076 1.85964 1.93736 2.05604 1.84690 1.85961 1.93707 1.82938 1.92078 2.05627 2.08525 2.10582 2.09166 2.08554 2.10550 2.09167 2.09669 2.09676 2.08973 2.09666 2.09673 2.08979 2.09997 2.09127 2.09186 2.09999 2.09118 2.09192 2.08824 2.09132 2.10363 2.08825 2.09129 2.10364 2.08694 2.11914 2.07709 2.08693 2.11912 2.07712 2.14428 2.03608 2.10281 2.14431 2.03605 2.10281 0.00627 -3.14045 0.00652 -3.14025 0.99831 -0.95435 3.14006 -1.00772 -2.96038 1.13403 3.13225 1.17959 -1.00918 -2.96110 -1.00832 1.13358 -0.95509 0.99769 3.13958 1.17870 3.13148 -1.00981 0.87018 -2.23902 2.90867 -0.20053 -1.22449 1.94949 2.90785 -0.20048 0.86935 -2.23898 -1.22545 1.94941 -3.12059 0.01945 -0.01113 3.12891 3.11869 -0.00856 0.00960 -3.11764 -3.11963 0.02026 -0.01103 3.12885 3.11770 -0.00936 0.00949 -3.11757 0.00410 -3.14030 -3.13594 0.00283 0.00415 -3.14036 -3.13574 0.00294 -0.00105 -3.13600 3.12619 -0.00876 -0.00106 -3.13584 3.12600 -0.00879 3.14079 0.00451 0.00203 -3.13425 3.14056 0.00433 0.00191 -3.13432 3.14055 -0.00604 -0.00752 3.12908 3.14076 -0.00588 -0.00748 3.12907</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">0.000064 0.000015 0.005004 0.001418</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">-2.093390e-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="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 3 4 5 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">9 9 10 10 11 11 22 32 23 33 10 11 12 13 14 16 15 17 18 24 19 25 20 26 21 27 22 28 23 29 22 30 23 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.4241 1.4241 1.4423 1.4326 1.4326 1.4422 1.3991 0.9896 1.3991 0.9896 1.5736 1.5736 1.5045 1.5045 1.4162 1.417 1.4162 1.417 1.4068 1.0935 1.4068 1.0935 1.4055 1.0937 1.4054 1.0937 1.4178 1.0971 1.4178 1.0971 1.4148 1.0933 1.4148 1.0933</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="56">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">22 23 1 1 1 2 2 10 3 3 3 4 4 9 5 5 5 6 6 9 10 10 14 11 11 15 12 12 18 13 13 19 12 12 20 13 13 21 14 14 22 15 15 23 16 16 22 17 17 23 7 7 18 8 8 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 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 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">32 33 2 10 11 10 11 11 4 9 12 9 12 12 6 9 13 9 13 13 14 16 16 15 17 17 18 24 24 19 25 25 20 26 26 21 27 27 22 28 28 23 29 29 22 30 30 23 31 31 18 20 20 19 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">111.3961 111.3983 106.6886 108.4499 107.3864 107.3762 108.4402 117.9816 105.8069 104.8129 110.051 106.5592 111.0113 117.7946 105.8155 106.5503 110.99 104.8116 110.0517 117.8169 119.4754 120.6565 119.8421 119.4925 120.637 119.843 120.1326 120.1343 119.733 120.1307 120.1329 119.7363 120.3197 119.8197 119.8556 120.3209 119.8145 119.8595 119.6484 119.8232 120.5282 119.6493 119.8213 120.5292 119.574 121.418 119.007 119.5734 121.4165 119.009 122.8597 116.6599 120.4798 122.8615 116.6584 120.4794</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="81">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">32 32 33 33 1 1 1 2 2 2 11 11 11 1 1 1 2 2 2 10 10 10 3 3 4 4 9 9 5 5 6 6 9 9 10 10 16 16 10 10 14 14 11 11 17 17 11 11 15 15 12 12 24 24 13 13 25 25 12 12 26 26 13 13 27 27 14 14 28 28 15 15 29 29 16 16 30 30 17 17 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">22 22 23 23 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="81">18 20 19 21 3 4 12 3 4 12 3 4 12 5 6 13 5 6 13 5 6 13 14 16 14 16 14 16 15 17 15 17 15 17 18 24 18 24 20 26 20 26 19 25 19 25 21 27 21 27 22 28 22 28 23 29 23 29 22 30 22 30 23 31 23 31 7 20 7 20 8 21 8 21 7 18 7 18 8 19 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="81">0.3534 -179.9295 0.3672 -179.9192 57.2968 -54.5782 180.0005 -57.6392 -169.5142 65.0645 179.5702 67.6952 -57.7262 -169.7076 -57.8271 64.891 -54.7712 57.1093 179.8274 67.4802 179.3607 -57.9212 49.8648 -128.2796 166.6604 -11.484 -70.138 111.7176 166.6075 -11.481 49.8136 -128.2749 -70.2042 111.7073 -178.777 1.1134 -0.6173 179.2731 178.6816 -0.5094 0.544 -178.647 -178.7168 1.1624 -0.6129 179.2663 178.62 -0.5594 0.5381 -178.6412 0.2134 -179.9374 -179.6775 0.1717 0.2168 -179.9411 -179.6628 0.1793 -0.0661 -179.6878 179.1245 -0.4972 -0.0667 -179.6779 179.1123 -0.4989 179.9745 0.2679 0.1264 -179.5802 179.961 0.2579 0.12 -179.583 179.9344 -0.3414 -0.4348 179.2895 179.9462 -0.3329 -0.4332</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.891392"
                                 y3="2.922137"
                                 z3="0.584764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-0.882261"
                                 y3="2.935375"
                                 z3="-0.532411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-1.342566"
                                 y3="2.07397"
                                 z3="1.993292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="0.241243"
                                 y3="0.707575"
                                 z3="1.94459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-0.242209"
                                 y3="0.740162"
                                 z3="-1.928208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="1.347592"
                                 y3="2.100174"
                                 z3="-1.95479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.309699"
                                 y3="-2.710221"
                                 z3="-0.731597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.293555"
                                 y3="-2.740808"
                                 z3="0.691734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.002595"
                                 y3="2.071775"
                                 z3="0.019186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.715336"
                                 y3="1.227683"
                                 z3="1.135462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.716663"
                                 y3="1.242768"
                                 z3="-1.110809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.676229"
                                 y3="0.184866"
                                 z3="0.633952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.672965"
                                 y3="0.187711"
                                 z3="-0.626432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.885346"
                                 y3="0.590689"
                                 z3="0.043816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.883989"
                                 y3="0.578545"
                                 z3="-0.030162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.393102"
                                 y3="-1.187301"
                                 z3="0.772452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.383591"
                                 y3="-1.180772"
                                 z3="-0.786874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.797569"
                                 y3="-0.351717"
                                 z3="-0.429486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.792053"
                                 y3="-0.375457"
                                 z3="0.42769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.285969"
                                 y3="-2.145531"
                                 z3="0.306732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.272208"
                                 y3="-2.150367"
                                 z3="-0.336851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.482043"
                                 y3="-1.71243"
                                 z3="-0.294104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.470353"
                                 y3="-1.732366"
                                 z3="0.270551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.131095"
                                 y3="1.651747"
                                 z3="-0.049771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.134506"
                                 y3="1.636845"
                                 z3="0.080463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.467003"
                                 y3="-1.521397"
                                 z3="1.249348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.455898"
                                 y3="-1.502941"
                                 z3="-1.26884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.727929"
                                 y3="-0.033195"
                                 z3="-0.889844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.723939"
                                 y3="-0.068557"
                                 z3="0.892827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.086441"
                                 y3="-3.211463"
                                 z3="0.402718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.067875"
                                 y3="-3.213716"
                                 z3="-0.449866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.138859"
                                 y3="-2.359956"
                                 z3="-1.146808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.12434"
                                 y3="-2.401029"
                                 z3="1.112376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                        </bondArray>
                        <formula concise="C15H10F6O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">326.1497191999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H10F6O2/c16-13(17,9-1-5-11(22)6-2-9)15(20,21)14(18,19)10-3-7-12(23)8-4-10/h1-8,22-23H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,16,15,17,18,20,19,21,12,13,22,23,10,11,9,3,4,5,6,1,2,7,8/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(16,17,18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:33FFFFFFOOCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s1s2;s3s4s9;s5s6s9;s10;s11;s12;s13;s12;s13;s14;s15;s16;s17;s7s18s20;s8s19s21;s14;s15;s16;s17;s18;s19;s20;s21;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 2.096211 0.000000 2.773789 2.707965 0.000000 2.678825 3.515805 2.092333 0.000000 3.515835 2.678969 4.285789 3.902993 0.000000 2.707965 2.773620 4.777550 4.285849 2.092321 0.000000 7.778664 6.607553 6.254389 6.289227 5.466397 7.526024 0.000000 6.607201 7.778602 7.526088 5.466464 6.289229 6.254430 8.720251 0.000000 1.353866 1.353896 2.388840 2.371745 2.371806 2.388808 6.482827 6.482717 0.000000 2.399170 2.392880 1.358489 1.356556 3.138089 3.816618 5.649110 6.405841 1.572892 0.000000 2.392860 2.399171 3.816643 3.138139 1.356536 1.358499 6.405797 5.649088 1.572906 2.663941 0.000000 3.753365 3.091292 2.351138 2.380692 2.988215 4.417407 4.145047 6.648400 2.599387 1.504093 3.144723 0.000000 3.091106 3.753355 4.417505 2.988351 2.380696 2.351152 6.648409 4.145030 2.599357 3.144804 1.504088 3.578502 0.000000 4.471244 3.137187 2.894952 3.660896 3.301120 4.918408 3.677778 7.940736 3.245678 2.511254 3.838337 1.405317 4.624913 0.000000 3.137037 4.471190 4.918783 3.301575 3.660849 2.894834 7.940853 3.677787 3.245705 3.838646 2.511233 4.625107 1.405300 5.769822 0.000000 4.705488 4.354318 3.482656 2.763249 3.511870 5.075110 3.617732 5.895589 3.624494 2.534421 3.728675 1.407901 3.639822 2.432889 4.696372 0.000000 4.354023 4.705476 5.074899 3.511653 2.763305 3.482805 5.895407 3.617718 3.624354 3.728475 2.534418 3.639535 1.407915 4.695950 2.432900 3.184582 0.000000 5.808027 4.394837 4.216735 4.803159 4.009857 5.900085 2.432301 8.510651 4.529444 3.800490 4.835791 2.432880 5.500592 1.394380 6.757815 2.815016 5.259228 0.000000 4.394614 5.807978 5.900433 4.010261 4.803138 4.216675 8.510785 2.432305 4.529438 4.836068 3.800481 5.500783 2.432872 6.757844 1.394392 5.259637 2.815029 7.637910 0.000000 5.987836 5.337618 4.640979 4.148445 4.183197 6.028537 2.343605 6.617607 4.806857 3.812119 4.744027 2.430968 4.689133 2.813410 5.853422 1.390076 3.948722 2.458601 6.331678 0.000000 5.337258 5.987795 6.028365 4.183016 4.148478 4.641093 6.617459 2.343598 4.806702 4.743875 3.812099 4.688915 2.430958 5.853090 2.813413 3.948740 1.390063 6.331344 2.458609 4.603390 0.000000 6.432616 5.330830 4.913895 4.973031 4.379729 6.373320 1.368211 7.905021 5.153742 4.282825 5.198974 2.778846 5.504097 2.403039 6.770864 2.403534 4.919337 1.403362 7.431080 1.406831 5.771050 0.000000 5.330494 6.432558 6.373399 4.379825 4.973033 4.913921 7.905043 1.368215 5.153641 5.199034 4.282801 5.504103 2.778827 6.770739 2.403032 4.919573 2.403535 7.430944 1.403348 5.771244 1.406845 6.975317 0.000000 4.265786 2.633989 2.747947 4.030087 3.564432 4.887619 4.569547 8.658510 3.162466 2.724059 4.012270 2.176201 5.055189 1.093158 6.110105 3.428828 5.380416 2.145283 7.229627 3.906489 6.613181 3.391246 7.425223 0.000000 2.633981 4.265702 4.888166 3.565036 4.030013 2.747725 8.658673 4.569562 3.162560 4.012695 2.724039 5.055469 2.176187 6.110188 1.093159 5.380881 3.428840 7.229667 2.145296 6.613555 3.906492 7.425407 3.391240 6.266972 0.000000 4.693815 4.817668 3.774484 2.439936 3.906667 5.164788 4.483721 4.945787 3.826840 2.762622 3.822566 2.179971 3.319498 3.429664 4.156447 1.093942 2.772530 3.908875 4.486408 2.141660 3.227214 3.392522 4.062674 4.342112 4.930685 0.000000 4.817346 4.693788 5.164327 3.906225 2.440006 3.774663 4.945409 4.483723 3.826629 3.822141 2.762588 3.318927 2.179964 4.155751 3.429655 2.772238 1.093937 4.485734 3.908883 3.226946 2.141669 4.062188 3.392536 4.929980 4.342098 2.682044 0.000000 6.518069 4.871276 4.920701 5.768486 4.668829 6.526663 2.714116 9.550902 5.256909 4.668252 5.596471 3.417949 6.410119 2.157792 7.684697 3.900802 6.219181 1.085797 8.628043 3.443389 7.334176 2.174159 8.452546 2.468731 8.096197 4.994635 5.401468 0.000000 4.871095 6.518005 6.527168 4.669384 5.768439 4.920573 9.551113 2.714147 5.256934 5.596858 4.668232 6.410413 3.417933 7.684832 2.157792 6.219668 3.900813 8.628139 1.085795 7.334585 3.443403 8.452767 2.174159 8.096264 2.468730 5.402197 4.994641 9.618574 0.000000 6.820680 6.333098 5.569477 4.811896 4.944669 6.750105 2.545740 6.403858 5.694188 4.703494 5.476160 3.428818 5.171718 3.901720 6.265518 2.171325 4.192846 3.434919 6.526886 1.088685 4.546505 2.163415 5.751796 4.994683 7.132196 2.489113 3.489504 4.330077 7.516604 0.000000 6.332714 6.820662 6.749796 4.944343 4.811978 5.569653 6.403618 2.545691 5.694015 5.475907 4.703495 5.171396 3.428824 6.265111 3.901722 4.192706 2.171331 6.526476 3.434910 4.546363 1.088685 5.751496 2.163410 7.131767 4.994686 3.489538 2.489164 7.516132 4.330072 4.240902 0.000000 8.201389 6.821777 6.628104 6.921848 5.847948 7.913257 0.991258 9.617469 6.887259 6.135753 6.875177 4.651562 7.291251 3.899001 8.616715 4.369139 6.637950 2.519253 9.283236 3.209009 7.458141 1.972672 8.747646 4.618265 9.269799 5.317046 5.661331 2.376702 10.328863 3.527513 7.290518 0.000000 6.821460 8.201328 7.913438 5.848131 6.921855 6.628134 9.617532 0.991258 6.887185 6.875311 6.135750 7.291329 4.651561 8.616685 3.899029 6.638203 4.369140 9.283183 2.519271 7.458352 3.209010 8.747696 1.972676 9.269724 4.618302 5.661769 5.317058 10.328733 2.376752 7.290801 3.527469 10.508989 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3403734 0.2201823 0.1683726</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="80">-24.29133 -18.81202 -18.81201 -10.09809 -10.09218 -10.09218 -9.98791 -9.98791 -9.93277 -9.93276 -9.93008 -9.93007 -9.92729 -9.92729 -9.92531 -9.92531 -9.91878 -9.91877 -1.21715 -1.19531 -1.18637 -1.13083 -1.11707 -1.11518 -1.00236 -1.00235 -0.81147 -0.80755 -0.75549 -0.72442 -0.70843 -0.70588 -0.69417 -0.65156 -0.61312 -0.59420 -0.59015 -0.58257 -0.56341 -0.54384 -0.53899 -0.53098 -0.52064 -0.51711 -0.51151 -0.49741 -0.49547 -0.49268 -0.44177 -0.44128 -0.42330 -0.42222 -0.41614 -0.40629 -0.40349 -0.40166 -0.39236 -0.38558 -0.38468 -0.38390 -0.37972 -0.37413 -0.36901 -0.36285 -0.36238 -0.34981 -0.34722 -0.34453 -0.34417 -0.34164 -0.32321 -0.31587 -0.31484 -0.31084 -0.31056 -0.29315 -0.25570 -0.24728 -0.21903 -0.21742</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="165">-0.06279 -0.05856 -0.05386 -0.04935 0.00067 0.01025 0.01677 0.01777 0.07179 0.07259 0.07382 0.07751 0.10300 0.11817 0.12273 0.13054 0.13924 0.14336 0.14757 0.14996 0.15613 0.15828 0.17004 0.17283 0.17961 0.18087 0.18447 0.20671 0.21029 0.21966 0.23891 0.24071 0.24153 0.24997 0.27580 0.27589 0.28323 0.28582 0.28856 0.29110 0.30171 0.31180 0.31459 0.32684 0.32887 0.33308 0.34423 0.34866 0.35049 0.35367 0.36223 0.36755 0.36960 0.38311 0.38854 0.39306 0.40161 0.40982 0.40998 0.41900 0.42163 0.42348 0.43532 0.43897 0.44942 0.46670 0.47115 0.48067 0.48643 0.49454 0.50323 0.51406 0.53173 0.55121 0.55822 0.59658 0.61935 0.62374 0.63888 0.64428 0.64540 0.65632 0.66429 0.67558 0.68349 0.68916 0.70541 0.70994 0.72063 0.72732 0.76544 0.78824 0.82030 0.83202 0.83285 0.85031 0.85593 0.88644 0.88910 0.89343 0.90002 0.91208 0.93238 0.95376 0.95899 0.99156 0.99218 1.00228 1.00823 1.03228 1.03327 1.04556 1.06186 1.06830 1.09582 1.10077 1.10708 1.12140 1.12219 1.14579 1.15919 1.17085 1.18199 1.20064 1.20642 1.22861 1.23161 1.27082 1.27238 1.32591 1.36158 1.42373 1.46389 1.48652 1.70819 1.71294 1.92566 1.94789 2.04935 2.05327 2.09195 2.09955 22.20477 22.29504 22.40135 22.47156 22.49679 22.54173 22.54700 22.55913 22.56931 22.63400 22.64345 22.69873 22.70765 22.77519 22.77991 41.50414 41.50562 52.97963 52.98430 53.00597 53.02178 53.04117 53.04947</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="250">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0063 -2.8281 -0.0233</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8282</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-88.3958 -140.1884 -137.8515</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.2355 15.6558 -0.0609</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">33.7494 -18.0431 -15.7063 -0.2355 15.6558 -0.0609</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.4412 -2.2713 -1.3456 0.5416 -18.9177 -0.4826 0.1292 -16.7246 -0.0130 -10.8520</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3224.2420 -2596.9045 -876.1544 -4.8448 461.3156 2.2428 -7.3204 -2.7613 -6.8573 -1250.1074 -884.4115 -569.1267 -3.9285 12.0147 0.9049</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="0.929074"
                                 y3="2.766046"
                                 z3="0.697878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-0.91961"
                                 y3="2.782852"
                                 z3="-0.644933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-1.414104"
                                 y3="2.10752"
                                 z3="1.937278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="0.160038"
                                 y3="0.440338"
                                 z3="1.913342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-0.165781"
                                 y3="0.46886"
                                 z3="-1.895328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="1.415404"
                                 y3="2.129759"
                                 z3="-1.897992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.798907"
                                 y3="-2.5815"
                                 z3="-0.692454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.78607"
                                 y3="-2.613607"
                                 z3="0.649921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.002053"
                                 y3="1.924276"
                                 z3="0.019552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.807242"
                                 y3="1.107379"
                                 z3="1.09376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.805978"
                                 y3="1.119861"
                                 z3="-1.068084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.853005"
                                 y3="0.144348"
                                 z3="0.601261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.848537"
                                 y3="0.145024"
                                 z3="-0.592294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.0428"
                                 y3="0.645418"
                                 z3="0.019108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.042409"
                                 y3="0.631775"
                                 z3="-0.00636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.675278"
                                 y3="-1.253578"
                                 z3="0.750148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.663919"
                                 y3="-1.249663"
                                 z3="-0.76185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.041021"
                                 y3="-0.24203"
                                 z3="-0.422589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.03793"
                                 y3="-0.26685"
                                 z3="0.418553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.669162"
                                 y3="-2.145766"
                                 z3="0.312467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.655053"
                                 y3="-2.152919"
                                 z3="-0.341051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.851184"
                                 y3="-1.639535"
                                 z3="-0.277555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.841282"
                                 y3="-1.661114"
                                 z3="0.252741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.190072"
                                 y3="1.72376"
                                 z3="-0.087254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.194981"
                                 y3="1.707714"
                                 z3="0.115794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.766005"
                                 y3="-1.639248"
                                 z3="1.219948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.75144"
                                 y3="-1.623901"
                                 z3="-1.234679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.96028"
                                 y3="0.151628"
                                 z3="-0.873755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.960396"
                                 y3="0.115725"
                                 z3="0.872684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.552973"
                                 y3="-3.227269"
                                 z3="0.423048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.533572"
                                 y3="-3.232055"
                                 z3="-0.467859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.590971"
                                 y3="-2.144252"
                                 z3="-1.093312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.581361"
                                 y3="-2.186195"
                                 z3="1.054967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                        </bondArray>
                        <formula concise="C15H10F6O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">326.1497191999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H10F6O2/c16-13(17,9-1-5-11(22)6-2-9)15(20,21)14(18,19)10-3-7-12(23)8-4-10/h1-8,22-23H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,16,15,17,18,20,19,21,12,13,22,23,10,11,9,3,4,5,6,1,2,7,8/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(16,17,18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:33FFFFFFOOCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s1s2;s3s4s9;s5s6s9;s10;s11;s12;s13;s12;s13;s14;s15;s16;s17;s7s18s20;s8s19s21;s14;s15;s16;s17;s18;s19;s20;s21;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 2.284963 0.000000 2.731346 2.714482 0.000000 2.734536 3.632875 2.293031 0.000000 3.633248 2.736112 4.351137 3.822688 0.000000 2.716601 2.729282 4.766121 4.353890 2.293194 0.000000 7.958583 6.620233 6.352897 6.364968 5.676043 7.890942 0.000000 6.619622 7.959472 7.898638 5.685331 6.364018 6.352383 9.678574 0.000000 1.424103 1.424134 2.390973 2.411114 2.411052 2.390975 6.622552 6.623939 0.000000 2.433658 2.417207 1.442251 1.432581 3.123112 3.864712 5.721169 6.732598 1.573595 0.000000 2.417375 2.433568 3.864769 3.125363 1.432637 1.442235 6.727251 5.721141 1.573637 2.697444 0.000000 3.823951 3.063646 2.414875 2.421055 3.030675 4.568437 4.216905 7.189297 2.635862 1.504528 3.287632 0.000000 3.062632 3.824074 4.571100 3.035861 2.420794 2.414875 7.185574 4.216900 2.636208 3.289691 1.504530 3.889214 0.000000 4.553414 3.085047 2.910287 3.726708 3.460271 5.074853 3.742089 8.503551 3.302516 2.523094 4.027428 1.416187 4.954733 0.000000 3.085004 4.553295 5.080951 3.468424 3.726557 2.910218 8.501888 3.742134 3.303784 4.031907 2.523313 4.957001 1.416184 6.085278 0.000000 4.789860 4.337056 3.574139 2.755132 3.499132 5.292630 3.688027 6.603692 3.666874 2.538833 3.885333 1.417022 4.021879 2.451678 5.136480 0.000000 4.335519 4.790561 5.294355 3.503486 2.754251 3.573943 6.598995 3.687989 3.666916 3.886589 2.538599 4.021205 1.417034 5.133657 2.451695 3.665568 0.000000 5.916571 4.352305 4.241468 4.855007 4.206163 6.129827 2.473932 9.202837 4.608126 3.818055 5.075905 2.446420 5.904702 1.406806 7.149249 2.827594 5.803169 0.000000 4.352179 5.916830 6.137494 4.215751 4.854534 4.241197 9.202263 2.473968 4.609613 5.081348 3.818189 5.908094 2.446404 7.150421 1.406819 5.807265 2.827578 8.122659 0.000000 6.100963 5.316844 4.722883 4.153927 4.239994 6.312680 2.394899 7.477516 4.877134 3.828853 4.964558 2.448293 5.145475 2.831320 6.359122 1.405479 4.553324 2.458966 6.966109 0.000000 5.315505 6.101835 6.316657 4.246453 4.152903 4.722512 7.474536 2.394890 4.877700 4.967465 3.828673 5.146646 2.448292 6.358139 2.831357 4.555358 1.405449 6.963875 2.458985 5.364178 0.000000 6.573544 5.318515 4.988513 5.021533 4.543646 6.676103 1.399150 8.741349 5.257039 4.323381 5.470682 2.819091 5.980847 2.441824 7.263196 2.437151 5.550036 1.417778 8.037845 1.414768 6.526768 0.000000 5.317786 6.574249 6.682765 4.552500 5.020712 4.988111 8.740331 1.399150 5.258239 5.475458 4.323363 5.983816 2.819087 7.263970 2.441858 5.553911 2.437128 8.037448 1.417793 6.528732 1.414780 7.710753 0.000000 4.320898 2.566648 2.720306 4.107651 3.740353 4.965282 4.635718 9.109063 3.200200 2.729945 4.158743 2.180905 5.304249 1.093538 6.327938 3.443892 5.732151 2.168154 7.514146 3.924838 7.018443 3.432934 7.811076 0.000000 2.567727 4.320241 4.972053 3.748106 4.107808 2.720358 9.107847 4.635804 3.201710 4.163485 2.730288 5.306783 2.180894 6.328328 1.093547 5.735074 3.443906 7.513393 2.168208 7.019698 3.924884 7.810713 3.432996 6.388301 0.000000 4.748944 4.801702 3.869478 2.379711 3.809112 5.355886 4.561735 5.665673 3.837912 2.749833 3.913937 2.178430 3.647421 3.441731 4.600586 1.093723 3.159720 3.921209 5.059990 2.168431 3.795288 3.429409 4.707766 4.346804 5.301954 0.000000 4.799789 4.749703 5.354848 3.810627 2.378529 3.869211 5.658389 4.561741 3.837218 3.912929 2.749356 3.644244 2.178388 4.595438 3.441712 3.156840 1.093728 5.053389 3.921196 3.790320 2.168449 4.701115 3.429421 5.297069 4.346761 2.885840 0.000000 6.632474 4.827289 4.929786 5.836859 4.912379 6.753623 2.743884 10.244973 5.344627 4.693858 5.850212 3.439606 6.814635 2.172041 8.063867 3.924654 6.771718 1.097066 9.100163 3.454615 7.974209 2.189479 9.056629 2.494759 8.361154 5.018245 5.992205 0.000000 4.827662 6.632586 6.762755 4.922579 5.836462 4.929498 10.245423 2.743951 5.346387 5.856441 4.694045 6.818865 3.439577 8.065997 2.172027 6.776590 3.924633 9.101166 1.097061 7.977365 3.454636 9.058031 2.189498 8.362858 2.494795 5.999349 5.018226 10.073289 0.000000 6.936859 6.319020 5.661262 4.799244 4.973422 7.059249 2.589514 7.368148 5.764494 4.720869 5.692413 3.448118 5.637071 3.924386 6.810647 2.184674 4.805943 3.441082 7.225241 1.093333 5.372300 2.167278 6.585464 5.017868 7.582047 2.519944 4.029640 4.346697 8.235806 0.000000 6.317482 6.937934 7.062570 4.978981 4.798015 5.660798 7.364707 2.589529 5.764886 5.694768 4.720595 5.637833 3.448104 6.809395 3.924421 4.807528 2.184629 7.222712 3.441114 5.371906 1.093331 6.583117 2.167309 7.580572 5.017911 4.033972 2.519954 8.232368 4.346742 5.163978 0.000000 8.356458 6.804338 6.686424 6.985283 6.074889 8.246453 0.989565 10.532908 7.005235 6.183886 7.181645 4.699113 7.799877 3.938644 9.133622 4.418631 7.317349 2.543750 9.926032 3.242404 8.280271 1.986721 9.540057 4.662402 9.669154 5.374617 6.365291 2.391034 10.968318 3.563946 8.220870 0.000000 6.804115 8.357255 8.255361 6.084918 6.984497 6.686002 10.533742 0.989561 7.006906 7.187725 6.183982 7.804298 4.699152 9.136038 3.938737 7.322670 4.418627 9.927396 2.543834 8.283965 3.242415 9.541874 1.986744 9.671115 4.662551 6.373023 5.374643 10.968664 2.391163 8.224995 3.563965 11.377077 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3620687 0.1892543 0.1524011</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= 242 242 242 242 242 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 12561 NPrTT= 66216 LenC2= 10821 LenP2D= 34790.</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= 250 RedAO= T EigKep= 6.49D-04 NBF= 250</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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= 241 241 241 241 241 MxSgAt= 33 MxSgA2= 33.</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">-1325.26297598362</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.31291472007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049938736453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.58102793342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.268113213346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.59589063576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014862702343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.60908690080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013196265038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.61130211032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002215209525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.61137250077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070390447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.61137688183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004381059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.61156233321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000185451380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.61156452370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002190494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.61156351296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001010738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.61156511720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001604233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.61156513296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.61156513310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.61156513322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.61156513325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1325.61156513</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.321348554342e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.383812556038e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.606147967232e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209116 IEndB=      209116 NGot=   402653184 MDV=   402523459</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402523459 LenY=   402460518</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.47304513e-03 -1.11265431e+00 -9.18212261e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">9 9 9 9 9 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.050606129 0.022741657 0.031601332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.050497524 0.023474166 -0.031216075</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038625376 0.050262980 0.024539712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.050472965 -0.035351872 0.023087798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.050646165 -0.034752412 -0.023664938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038851684 0.050481358 -0.023714669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019511464 -0.016975479 -0.010064831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019444240 -0.017224283 0.009789807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000100749 -0.034309605 -0.000284465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010782961 -0.015741432 -0.038664673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010759599 -0.016420561 0.038392765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002147272 0.000244929 -0.001110150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002193298 0.000218984 0.001113597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001222707 0.012353068 -0.000218975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001301430 0.012344317 0.000429809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011361905 -0.000672038 0.006828314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011357576 -0.000499107 -0.006832160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001939003 0.000143236 0.001423827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001949500 0.000194927 -0.001422355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001950681 -0.000407018 -0.000025161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001957422 -0.000428253 0.000022352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004209687 -0.001665275 0.001533265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004233478 -0.001633419 -0.001566804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001463795 0.001413702 0.000231743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001447303 0.001425010 -0.000213311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000244699 0.002524018 0.000897667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000227478 0.002530127 -0.000857348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006276188 0.001660650 -0.002970055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006288102 0.001578223 0.002996592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000423155 -0.002716974 -0.000004611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000409025 -0.002717224 -0.000040338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001724189 -0.001051205 0.000793626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001735543 -0.001025195 -0.000811287</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.050646165</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018362203</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">-1325.64846982951</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.64849568981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025860304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.64849546036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000229456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.64849586358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000403222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.64849587327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.64849587653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.64849587668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.64849587673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</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">-1325.64849588</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.319727094844e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.273438186586e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.552126708246e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209116 IEndB=      209116 NGot=   402653184 MDV=   402523459</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402523459 LenY=   402460518</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="250">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250</array>
                     <array dataType="xsd:string" dictRef="x:label" size="250">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="250">-24.307019 -24.307002 -24.299862 -24.299857 -24.289594 -24.289554 -18.814884 -18.814867 -10.108911 -10.100724 -10.100705 -9.994119 -9.994096 -9.942606 -9.942589 -9.936093 -9.936060 -9.934347 -9.934343 -9.932507 -9.932484 -9.925994 -9.925986 -1.174309 -1.149844 -1.142401 -1.113768 -1.097511 -1.097031 -0.994053 -0.994037 -0.809929 -0.806993 -0.759448 -0.728805 -0.706033 -0.705139 -0.697457 -0.653136 -0.609998 -0.590029 -0.588201 -0.579708 -0.555043 -0.525028 -0.523919 -0.521390 -0.517435 -0.515361 -0.501535 -0.483716 -0.481586 -0.479962 -0.439037 -0.438822 -0.423368 -0.421524 -0.404487 -0.402896 -0.397488 -0.392314 -0.389615 -0.381474 -0.379227 -0.378710 -0.372801 -0.363576 -0.363159 -0.359043 -0.357078 -0.350038 -0.348323 -0.345633 -0.345448 -0.344172 -0.329438 -0.319286 -0.316959 -0.313608 -0.312177 -0.303105 -0.254338 -0.250825 -0.223321 -0.223093 -0.071180 -0.068636 -0.064971 -0.058540 -0.029147 -0.025442 0.015142 0.015361 0.031970 0.041754 0.069258 0.069843 0.075887 0.079621 0.095267 0.104801 0.113474 0.131313 0.134545 0.136159 0.144315 0.147194 0.150352 0.155513 0.161685 0.165171 0.172684 0.190654 0.198338 0.210393 0.224576 0.232136 0.239584 0.246109 0.262862 0.269284 0.279119 0.282653 0.287615 0.288723 0.294810 0.296373 0.311336 0.322355 0.329049 0.330885 0.337192 0.340549 0.342722 0.351946 0.355861 0.362332 0.366490 0.373878 0.379987 0.382169 0.391885 0.396150 0.405345 0.406412 0.411830 0.414522 0.420327 0.424324 0.441127 0.458264 0.467993 0.472060 0.478609 0.487768 0.492825 0.494341 0.523391 0.549801 0.551353 0.586039 0.598474 0.604039 0.629100 0.630837 0.635122 0.639910 0.644653 0.675573 0.680183 0.681957 0.688031 0.697469 0.722642 0.724372 0.760225 0.774721 0.813553 0.818407 0.830951 0.841899 0.861447 0.877557 0.879856 0.894994 0.899443 0.899923 0.928580 0.930937 0.952667 0.973846 0.981154 0.987113 0.997085 1.022993 1.029395 1.035646 1.053128 1.054753 1.069711 1.082826 1.092938 1.107492 1.117214 1.119931 1.146451 1.149597 1.160965 1.182313 1.184113 1.201703 1.238558 1.251995 1.268790 1.288551 1.367279 1.390796 1.438667 1.481828 1.699386 1.702750 1.852575 1.898774 2.015317 2.037008 2.095481 2.096159 22.198080 22.275695 22.385836 22.469601 22.490619 22.537170 22.540875 22.551856 22.559161 22.624419 22.624485 22.686916 22.687021 22.749690 22.763602 41.496933 41.498383 52.943619 52.958083 53.008511 53.015773 53.020857 53.027161</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="250">37.166697 37.166735 37.166566 37.166796 37.166958 37.166974 29.116727 29.116727 15.960756 15.960707 15.960874 15.957378 15.957389 15.953338 15.953348 15.954476 15.954515 15.954571 15.954646 15.954588 15.954598 15.954339 15.954420 3.279801 3.451377 3.590800 3.857279 3.878082 3.896956 2.585279 2.585268 1.634175 1.581156 2.077704 1.893904 1.615487 1.625408 1.942683 2.142055 2.091237 1.661515 1.604177 1.638121 2.268013 2.459943 2.249062 1.695171 1.533526 1.616038 2.044127 2.441740 2.674044 2.489642 1.710714 1.751263 1.420257 1.433284 1.455420 1.314603 2.706903 2.421501 2.009404 1.466657 1.414458 2.410266 2.914169 3.081891 3.182974 2.843709 3.210289 3.299373 2.298803 1.869912 2.889016 3.357240 2.491916 2.027978 1.890160 1.932385 1.953624 2.574757 1.147690 1.170041 1.771871 1.763127 2.061232 2.015819 1.419830 1.468044 3.028816 2.788528 1.486841 1.486463 3.058908 2.647645 1.777456 2.277786 2.715190 2.663533 2.434708 2.799043 1.466980 1.847536 1.535336 1.690811 1.809068 1.603946 2.059255 2.452832 1.606159 1.816603 1.941240 1.745838 1.179563 1.114374 1.898760 1.638552 1.434634 1.539554 1.868741 1.517326 1.722194 1.712245 2.382586 1.442093 1.557972 1.475791 1.466028 1.679683 1.845029 1.640416 1.849680 1.583332 1.862485 1.639461 1.680057 1.656640 1.604848 2.117725 1.985103 1.835143 1.885813 1.862705 1.889497 2.321441 2.165857 2.283677 1.657895 2.009482 1.973484 1.973241 2.121740 1.753495 1.939941 2.088257 2.209770 1.941920 1.944728 2.417823 1.851936 2.574101 3.304371 3.031905 2.529900 2.631601 2.505323 1.941721 2.265791 2.402743 2.638558 2.405549 2.650364 2.554389 2.432245 2.462403 2.556566 2.904632 2.891288 3.187257 3.147462 3.062447 3.088164 3.215861 3.042247 2.853613 2.957550 2.911317 3.224678 2.976602 3.203092 2.928972 3.038234 3.155923 3.154065 2.998936 2.992934 3.203275 3.085693 2.993527 3.116058 3.285342 3.320751 3.334824 3.462615 3.242236 3.242371 3.093581 3.001985 3.012684 3.420854 3.208385 3.208139 3.038762 3.062220 3.200102 2.966475 3.111682 2.934803 2.982497 5.072409 5.069927 6.354621 6.435256 6.557143 6.311136 6.525871 6.581847 57.414774 57.406813 57.405964 57.405423 57.391075 57.401619 57.401696 57.403910 57.407077 57.393552 57.392059 57.398234 57.398831 57.382995 57.384433 105.845761 105.845666 135.438484 135.433885 135.435333 135.433593 135.430506 135.424986</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.319727094844D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3918S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-20T20:53:20.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">F F F F F F O O C C C C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.129294 -0.129313 -0.136171 -0.139643 -0.139633 -0.136194 -0.415790 -0.415797 0.213245 0.127443 0.127457 0.267242 0.267364 -0.306071 -0.306105 -0.322269 -0.322300 -0.400369 -0.400379 -0.373133 -0.373140 0.312223 0.312230 0.259583 0.259578 0.283360 0.283355 0.236896 0.236896 0.267935 0.267934 0.361432 0.361428</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="80">-24.28955 -18.81488 -18.81487 -10.10891 -10.10072 -10.10070 -9.99412 -9.99410 -9.94261 -9.94259 -9.93609 -9.93606 -9.93435 -9.93434 -9.93251 -9.93248 -9.92599 -9.92599 -1.17431 -1.14984 -1.14240 -1.11377 -1.09751 -1.09703 -0.99405 -0.99404 -0.80993 -0.80699 -0.75945 -0.72881 -0.70603 -0.70514 -0.69746 -0.65314 -0.61000 -0.59003 -0.58820 -0.57971 -0.55504 -0.52503 -0.52392 -0.52139 -0.51744 -0.51536 -0.50153 -0.48372 -0.48159 -0.47996 -0.43904 -0.43882 -0.42337 -0.42152 -0.40449 -0.40290 -0.39749 -0.39231 -0.38961 -0.38147 -0.37923 -0.37871 -0.37280 -0.36358 -0.36316 -0.35904 -0.35708 -0.35004 -0.34832 -0.34563 -0.34545 -0.34417 -0.32944 -0.31929 -0.31696 -0.31361 -0.31218 -0.30310 -0.25434 -0.25082 -0.22332 -0.22309</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="165">-0.07118 -0.06864 -0.06497 -0.05854 -0.02915 -0.02544 0.01514 0.01536 0.03197 0.04175 0.06926 0.06984 0.07589 0.07962 0.09527 0.10480 0.11347 0.13131 0.13454 0.13616 0.14432 0.14719 0.15035 0.15551 0.16168 0.16517 0.17268 0.19065 0.19834 0.21039 0.22458 0.23214 0.23958 0.24611 0.26286 0.26928 0.27912 0.28265 0.28762 0.28872 0.29481 0.29637 0.31134 0.32235 0.32905 0.33089 0.33719 0.34055 0.34272 0.35195 0.35586 0.36233 0.36649 0.37388 0.37999 0.38217 0.39188 0.39615 0.40535 0.40641 0.41183 0.41452 0.42033 0.42432 0.44113 0.45826 0.46799 0.47206 0.47861 0.48777 0.49282 0.49434 0.52339 0.54980 0.55135 0.58604 0.59847 0.60404 0.62910 0.63084 0.63512 0.63991 0.64465 0.67557 0.68018 0.68196 0.68803 0.69747 0.72264 0.72437 0.76023 0.77472 0.81355 0.81841 0.83095 0.84190 0.86145 0.87756 0.87986 0.89499 0.89944 0.89992 0.92858 0.93094 0.95267 0.97385 0.98115 0.98711 0.99709 1.02299 1.02940 1.03565 1.05313 1.05475 1.06971 1.08283 1.09294 1.10749 1.11721 1.11993 1.14645 1.14960 1.16096 1.18231 1.18411 1.20170 1.23856 1.25200 1.26879 1.28855 1.36728 1.39080 1.43867 1.48183 1.69939 1.70275 1.85258 1.89877 2.01532 2.03701 2.09548 2.09616 22.19808 22.27570 22.38584 22.46960 22.49062 22.53717 22.54087 22.55186 22.55916 22.62442 22.62448 22.68692 22.68702 22.74969 22.76360 41.49693 41.49838 52.94362 52.95808 53.00851 53.01577 53.02086 53.02716</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  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>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="250">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="250">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32  H  1S|2S|33  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="250">1.13102 0.86124 1.02981 0.91963 1.27533 1.28452 1.34760 0.42247 0.43620 0.44475 1.13102 0.86124 1.02981 0.91964 1.27697 1.27980 1.35068 0.42336 0.43372 0.44637 1.13103 0.86124 1.02885 0.92346 1.35837 1.26172 1.28332 0.47082 0.40536 0.44100 1.13102 0.86124 1.02825 0.91988 1.27115 1.34671 1.29113 0.41536 0.45929 0.44410 1.13102 0.86124 1.02824 0.91993 1.26971 1.35001 1.28926 0.41468 0.46105 0.44303 1.13103 0.86124 1.02885 0.92346 1.35779 1.25867 1.28694 0.47065 0.40365 0.44287 1.13231 0.85943 0.94950 0.89775 1.04467 1.16088 1.24959 0.25964 0.40338 0.46444 1.13231 0.85943 0.94950 0.89775 1.04423 1.16015 1.25075 0.25895 0.40323 0.46527 1.17476 0.81370 0.79562 0.42615 0.75257 0.75859 0.84864 0.05654 0.07502 0.02547 1.17473 0.81358 0.78292 0.51609 0.81252 0.79762 0.75954 0.06494 0.05459 0.08826 1.17473 0.81358 0.78289 0.51640 0.81106 0.79872 0.75986 0.06485 0.05447 0.08827 1.17425 0.81404 0.74737 0.41049 0.87456 0.90276 0.86156 -0.04738 -0.16923 0.13961 1.17425 0.81404 0.74737 0.41042 0.87497 0.90203 0.86189 -0.04859 -0.16875 0.14045 1.17439 0.81400 0.75600 0.55176 0.87527 0.96006 0.77224 0.04099 0.17605 0.17702 1.17439 0.81400 0.75600 0.55175 0.87566 0.95975 0.77214 0.04091 0.17582 0.17743 1.17439 0.81402 0.75447 0.55265 0.91811 0.90855 0.78412 0.15386 0.03865 0.22370 1.17439 0.81402 0.75449 0.55264 0.91872 0.90813 0.78392 0.15408 0.03745 0.22429 1.17432 0.81415 0.74553 0.53667 0.91165 0.89589 0.82931 0.19157 0.01363 0.25883 1.17432 0.81415 0.74553 0.53666 0.91195 0.89578 0.82911 0.19154 0.01382 0.25867 1.17433 0.81412 0.74898 0.54767 0.87556 0.94987 0.80732 0.05372 0.17461 0.20455 1.17433 0.81412 0.74898 0.54771 0.87576 0.94980 0.80721 0.05331 0.17460 0.20502 1.17450 0.81403 0.77968 0.31857 0.83713 0.87573 0.80542 -0.00495 -0.04076 0.14326 1.17450 0.81403 0.77968 0.31859 0.83813 0.87343 0.80670 -0.00583 -0.03973 0.14313 0.51145 0.22472 0.51145 0.22475 0.51164 0.21766 0.51163 0.21767 0.51205 0.25750 0.51205 0.25749 0.51028 0.22714 0.51028 0.22714 0.48269 0.15587 0.48269 0.15587</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="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">F F F F F F O O C C C C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.152579 -0.152598 -0.165173 -0.168123 -0.168167 -0.165159 -0.421601 -0.421591 0.272938 0.135208 0.135154 0.291967 0.291918 -0.297773 -0.297850 -0.322536 -0.322133 -0.371544 -0.371529 -0.350735 -0.350825 0.297384 0.297368 0.263827 0.263801 0.270705 0.270700 0.230455 0.230462 0.262579 0.262581 0.361433 0.361435</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.63748837e-04 -1.05137875e+00 -1.20114930e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0007 -2.6723 -0.0305</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6725</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-85.7516 -140.5208 -139.0691</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.2309 15.6370 -0.0701</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">36.0289 -18.7403 -17.2886 -0.2309 15.6370 -0.0701</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">1.1631 4.8092 -1.4362 0.3667 5.4618 -0.5598 0.1300 -12.3676 -0.1019 -3.8793</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3835.1751 -2415.0483 -850.6052 -5.5575 546.6359 5.0329 -7.1771 2.6954 -7.0537 -1463.3627 -1045.3861 -543.6209 -4.6359 -2.2890 1.4562</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">-1325.6484959</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.346E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.574E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">26.7865903,-13.9329291,-12.8536612,-0.1716376,11.6256929,-0.0521065</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H10F6O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0002637 -1.0513787 -0.0120115</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="0.92907393"
                        y3="2.76604618"
                        z3="0.69787831">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000024727 -0.000017929 -0.000026712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000022961 -0.000035984 0.000005409</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000016372 0.000019390 0.000014284</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000002729 -0.000020872 -0.000049391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000008649 -0.000007417 0.000004324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000025303 0.000015109 -0.000004973</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000020205 0.000004806 0.000014163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000022546 0.000008466 -0.000011220</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000005315 0.000017633 -0.000005888</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000019530 -0.000010338 -0.000039025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000017447 -0.000003906 0.000043923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000010563 -0.000004009 0.000019492</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000035331 0.000011717 0.000011323</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000012280 -0.000001030 0.000035068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000017065 0.000002918 -0.000030985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000008090 0.000010798 -0.000020480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000005798 0.000000321 0.000025571</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000005608 -0.000006971 -0.000024442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000005616 -0.000007161 0.000024449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000008350 0.000009311 -0.000010386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000007964 0.000008347 0.000012943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000018170 0.000007868 -0.000008067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000016905 0.000004104 0.000009013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001008 -0.000002794 -0.000009937</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000278 -0.000008186 0.000008353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000003945 -0.000003271 0.000012609</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000007184 -0.000005840 -0.000009346</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000011117 -0.000003247 -0.000007546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000010760 -0.000002266 0.000007032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000282 0.000003072 0.000001661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000540 0.000002548 0.000004680</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000006158 0.000006586 -0.000011892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000005523 0.000008229 0.000015994</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="-0.91960973"
                        y3="2.78285211"
                        z3="-0.64493258"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-1.41410395"
                        y3="2.10751976"
                        z3="1.93727837"/>
                  <atom elementType="F"
                        id="a4"
                        x3="0.16003778"
                        y3="0.44033755"
                        z3="1.91334197"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-0.16578101"
                        y3="0.4688601"
                        z3="-1.89532836"/>
                  <atom elementType="F"
                        id="a6"
                        x3="1.4154044"
                        y3="2.12975911"
                        z3="-1.89799199"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-4.79890745"
                        y3="-2.58150036"
                        z3="-0.69245363"/>
                  <atom elementType="O"
                        id="a8"
                        x3="4.78607031"
                        y3="-2.6136071"
                        z3="0.64992067"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.00205349"
                        y3="1.92427592"
                        z3="0.01955247"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.80724227"
                        y3="1.10737886"
                        z3="1.09375979"/>
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                        id="a11"
                        x3="0.80597805"
                        y3="1.1198605"
                        z3="-1.06808432"/>
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                        x3="-1.85300453"
                        y3="0.14434774"
                        z3="0.60126068"/>
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                        x3="1.8485367"
                        y3="0.14502393"
                        z3="-0.59229442"/>
                  <atom elementType="C"
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                        x3="-3.04280016"
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                        z3="0.01910797"/>
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                        x3="3.04240877"
                        y3="0.63177498"
                        z3="-0.00635994"/>
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                        id="a16"
                        x3="-1.67527771"
                        y3="-1.25357837"
                        z3="0.75014831"/>
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                        x3="1.66391943"
                        y3="-1.24966298"
                        z3="-0.76184998"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.04102111"
                        y3="-0.2420298"
                        z3="-0.42258937"/>
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                        id="a19"
                        x3="4.03792988"
                        y3="-0.26684951"
                        z3="0.41855296"/>
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                        x3="-2.66916243"
                        y3="-2.14576601"
                        z3="0.31246682"/>
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                        x3="2.65505262"
                        y3="-2.15291878"
                        z3="-0.34105145"/>
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                        x3="-3.8511837"
                        y3="-1.63953527"
                        z3="-0.27755481"/>
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                        x3="3.19498058"
                        y3="1.70771406"
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                        x3="-0.76600487"
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                        x3="-4.96028042"
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                        x3="-2.55297274"
                        y3="-3.22726933"
                        z3="0.42304814"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.53357151"
                        y3="-3.23205539"
                        z3="-0.46785873"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.59097131"
                        y3="-2.14425244"
                        z3="-1.09331183"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.58136106"
                        y3="-2.18619489"
                        z3="1.05496685"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">326.1497191999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H10F6O2/c16-13(17,9-1-5-11(22)6-2-9)15(20,21)14(18,19)10-3-7-12(23)8-4-10/h1-8,22-23H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,16,15,17,18,20,19,21,12,13,22,23,10,11,9,3,4,5,6,1,2,7,8/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(16,17,18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:33FFFFFFOOCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s1s2;s3s4s9;s5s6s9;s10;s11;s12;s13;s12;s13;s14;s15;s16;s17;s7s18s20;s8s19s21;s14;s15;s16;s17;s18;s19;s20;s21;s7;s8;/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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000298192</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-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">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H10F6O2)]</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="0.92907"
                        y3="2.76605"
                        z3="0.69788"/>
                  <atom elementType="F"
                        id="a2"
                        x3="-0.91961"
                        y3="2.78285"
                        z3="-0.64493"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-1.4141"
                        y3="2.10752"
                        z3="1.93728"/>
                  <atom elementType="F"
                        id="a4"
                        x3="0.16004"
                        y3="0.44034"
                        z3="1.91334"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-0.16578"
                        y3="0.46886"
                        z3="-1.89533"/>
                  <atom elementType="F"
                        id="a6"
                        x3="1.4154"
                        y3="2.12976"
                        z3="-1.89799"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-4.79891"
                        y3="-2.5815"
                        z3="-0.69245"/>
                  <atom elementType="O"
                        id="a8"
                        x3="4.78607"
                        y3="-2.61361"
                        z3="0.64992"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.00205"
                        y3="1.92428"
                        z3="0.01955"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.80724"
                        y3="1.10738"
                        z3="1.09376"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.80598"
                        y3="1.11986"
                        z3="-1.06808"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.85301"
                        y3="0.14435"
                        z3="0.60126"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.84854"
                        y3="0.14502"
                        z3="-0.59229"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.0428"
                        y3="0.64542"
                        z3="0.01911"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.04241"
                        y3="0.63178"
                        z3="-0.00636"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.67528"
                        y3="-1.25358"
                        z3="0.75015"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.66392"
                        y3="-1.24966"
                        z3="-0.76185"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.04102"
                        y3="-0.24203"
                        z3="-0.42259"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.03793"
                        y3="-0.26685"
                        z3="0.41855"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.66916"
                        y3="-2.14577"
                        z3="0.31247"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.65505"
                        y3="-2.15292"
                        z3="-0.34105"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.85118"
                        y3="-1.63954"
                        z3="-0.27756"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.84128"
                        y3="-1.66111"
                        z3="0.25274"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.19007"
                        y3="1.72376"
                        z3="-0.08725"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.19498"
                        y3="1.70771"
                        z3="0.11579"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.76601"
                        y3="-1.63925"
                        z3="1.21995"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.75144"
                        y3="-1.6239"
                        z3="-1.23468"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.96028"
                        y3="0.15163"
                        z3="-0.87376"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.9604"
                        y3="0.11573"
                        z3="0.87268"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.55297"
                        y3="-3.22727"
                        z3="0.42305"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.53357"
                        y3="-3.23205"
                        z3="-0.46786"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.59097"
                        y3="-2.14425"
                        z3="-1.09331"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.58136"
                        y3="-2.1862"
                        z3="1.05497"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a32" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
               </bondArray>
               <formula concise="C15H10F6O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">326.1497191999998</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/C15H10F6O2/c16-13(17,9-1-5-11(22)6-2-9)15(20,21)14(18,19)10-3-7-12(23)8-4-10/h1-8,22-23H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,16,15,17,18,20,19,21,12,13,22,23,10,11,9,3,4,5,6,1,2,7,8/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(16,17,18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:33FFFFFFOOCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s1s2;s3s4s9;s5s6s9;s10;s11;s12;s13;s12;s13;s14;s15;s16;s17;s7s18s20;s8s19s21;s14;s15;s16;s17;s18;s19;s20;s21;s7;s8;/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-30327.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=000298192-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=3GB</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">000298192</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">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 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="33">1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000059 0.000020 0.017096 0.005108</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">-8.233816e-07</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">2075.9359553625</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">250</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">592</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">250</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">85</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">85</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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="0.929074"
                                 y3="2.766046"
                                 z3="0.697878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-0.91961"
                                 y3="2.782852"
                                 z3="-0.644933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-1.414104"
                                 y3="2.10752"
                                 z3="1.937278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="0.160038"
                                 y3="0.440338"
                                 z3="1.913342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-0.165781"
                                 y3="0.46886"
                                 z3="-1.895328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="1.415404"
                                 y3="2.129759"
                                 z3="-1.897992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.798907"
                                 y3="-2.5815"
                                 z3="-0.692454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.78607"
                                 y3="-2.613607"
                                 z3="0.649921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.002053"
                                 y3="1.924276"
                                 z3="0.019552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.807242"
                                 y3="1.107379"
                                 z3="1.09376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.805978"
                                 y3="1.119861"
                                 z3="-1.068084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.853005"
                                 y3="0.144348"
                                 z3="0.601261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.848537"
                                 y3="0.145024"
                                 z3="-0.592294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.0428"
                                 y3="0.645418"
                                 z3="0.019108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.042409"
                                 y3="0.631775"
                                 z3="-0.00636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.675278"
                                 y3="-1.253578"
                                 z3="0.750148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.663919"
                                 y3="-1.249663"
                                 z3="-0.76185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.041021"
                                 y3="-0.24203"
                                 z3="-0.422589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.03793"
                                 y3="-0.26685"
                                 z3="0.418553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.669162"
                                 y3="-2.145766"
                                 z3="0.312467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.655053"
                                 y3="-2.152919"
                                 z3="-0.341051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.851184"
                                 y3="-1.639535"
                                 z3="-0.277555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.841282"
                                 y3="-1.661114"
                                 z3="0.252741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.190072"
                                 y3="1.72376"
                                 z3="-0.087254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.194981"
                                 y3="1.707714"
                                 z3="0.115794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.766005"
                                 y3="-1.639248"
                                 z3="1.219948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.75144"
                                 y3="-1.623901"
                                 z3="-1.234679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.96028"
                                 y3="0.151628"
                                 z3="-0.873755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.960396"
                                 y3="0.115725"
                                 z3="0.872684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.552973"
                                 y3="-3.227269"
                                 z3="0.423048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.533572"
                                 y3="-3.232055"
                                 z3="-0.467859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.590971"
                                 y3="-2.144252"
                                 z3="-1.093312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.581361"
                                 y3="-2.186195"
                                 z3="1.054967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                        </bondArray>
                        <formula concise="C15H10F6O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">326.1497191999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H10F6O2/c16-13(17,9-1-5-11(22)6-2-9)15(20,21)14(18,19)10-3-7-12(23)8-4-10/h1-8,22-23H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,16,15,17,18,20,19,21,12,13,22,23,10,11,9,3,4,5,6,1,2,7,8/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(16,17,18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:33FFFFFFOOCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s1s2;s3s4s9;s5s6s9;s10;s11;s12;s13;s12;s13;s14;s15;s16;s17;s7s18s20;s8s19s21;s14;s15;s16;s17;s18;s19;s20;s21;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 2.284963 0.000000 2.731346 2.714482 0.000000 2.734536 3.632875 2.293031 0.000000 3.633248 2.736111 4.351136 3.822687 0.000000 2.716601 2.729282 4.766121 4.353890 2.293194 0.000000 7.958583 6.620232 6.352896 6.364968 5.676043 7.890941 0.000000 6.619621 7.959472 7.898638 5.685331 6.364018 6.352383 9.678574 0.000000 1.424104 1.424133 2.390973 2.411114 2.411052 2.390975 6.622551 6.623939 0.000000 2.433658 2.417207 1.442250 1.432581 3.123112 3.864712 5.721169 6.732597 1.573595 0.000000 2.417374 2.433567 3.864768 3.125363 1.432638 1.442235 6.727251 5.721141 1.573636 2.697444 0.000000 3.823951 3.063646 2.414875 2.421055 3.030675 4.568437 4.216905 7.189298 2.635862 1.504528 3.287633 0.000000 3.062632 3.824074 4.571100 3.035861 2.420794 2.414876 7.185574 4.216900 2.636209 3.289691 1.504531 3.889214 0.000000 4.553414 3.085046 2.910287 3.726708 3.460271 5.074852 3.742089 8.503551 3.302515 2.523094 4.027428 1.416187 4.954734 0.000000 3.085004 4.553296 5.080951 3.468424 3.726557 2.910219 8.501888 3.742133 3.303785 4.031907 2.523313 4.957002 1.416183 6.085278 0.000000 4.789860 4.337056 3.574139 2.755133 3.499131 5.292630 3.688026 6.603692 3.666874 2.538833 3.885333 1.417022 4.021879 2.451677 5.136480 0.000000 4.335519 4.790560 5.294355 3.503486 2.754250 3.573943 6.598994 3.687990 3.666916 3.886589 2.538599 4.021205 1.417034 5.133657 2.451695 3.665568 0.000000 5.916571 4.352305 4.241468 4.855007 4.206163 6.129826 2.473932 9.202836 4.608125 3.818055 5.075905 2.446420 5.904702 1.406807 7.149249 2.827593 5.803168 0.000000 4.352179 5.916831 6.137494 4.215751 4.854534 4.241198 9.202262 2.473967 4.609614 5.081348 3.818189 5.908095 2.446404 7.150421 1.406819 5.807266 2.827579 8.122659 0.000000 6.100962 5.316843 4.722883 4.153927 4.239993 6.312679 2.394900 7.477515 4.877133 3.828853 4.964558 2.448293 5.145475 2.831320 6.359122 1.405478 4.553323 2.458966 6.966108 0.000000 5.315505 6.101835 6.316658 4.246454 4.152903 4.722513 7.474536 2.394889 4.877701 4.967465 3.828674 5.146647 2.448292 6.358139 2.831357 4.555359 1.405450 6.963875 2.458984 5.364178 0.000000 6.573544 5.318515 4.988513 5.021534 4.543645 6.676102 1.399149 8.741349 5.257039 4.323381 5.470682 2.819091 5.980847 2.441824 7.263196 2.437151 5.550036 1.417778 8.037845 1.414769 6.526769 0.000000 5.317786 6.574249 6.682765 4.552500 5.020711 4.988111 8.740330 1.399149 5.258239 5.475458 4.323363 5.983817 2.819087 7.263970 2.441858 5.553912 2.437129 8.037448 1.417793 6.528732 1.414779 7.710753 0.000000 4.320898 2.566648 2.720306 4.107651 3.740353 4.965281 4.635718 9.109063 3.200199 2.729945 4.158742 2.180904 5.304249 1.093537 6.327938 3.443891 5.732151 2.168155 7.514145 3.924838 7.018443 3.432934 7.811076 0.000000 2.567727 4.320241 4.972053 3.748106 4.107809 2.720358 9.107846 4.635803 3.201711 4.163485 2.730288 5.306784 2.180894 6.328328 1.093547 5.735074 3.443906 7.513394 2.168209 7.019698 3.924884 7.810713 3.432996 6.388301 0.000000 4.748944 4.801702 3.869479 2.379712 3.809112 5.355885 4.561734 5.665672 3.837912 2.749833 3.913937 2.178430 3.647421 3.441731 4.600586 1.093723 3.159720 3.921208 5.059990 2.168430 3.795288 3.429409 4.707766 4.346804 5.301954 0.000000 4.799788 4.749703 5.354848 3.810627 2.378529 3.869211 5.658388 4.561740 3.837217 3.912928 2.749356 3.644244 2.178388 4.595438 3.441712 3.156840 1.093727 5.053389 3.921196 3.790319 2.168450 4.701115 3.429421 5.297069 4.346761 2.885839 0.000000 6.632473 4.827288 4.929785 5.836859 4.912379 6.753622 2.743884 10.244972 5.344626 4.693858 5.850211 3.439605 6.814635 2.172041 8.063867 3.924653 6.771717 1.097066 9.100163 3.454615 7.974209 2.189478 9.056629 2.494758 8.361154 5.018244 5.992204 0.000000 4.827662 6.632586 6.762755 4.922579 5.836462 4.929498 10.245422 2.743951 5.346387 5.856441 4.694045 6.818865 3.439576 8.065997 2.172027 6.776590 3.924633 9.101166 1.097061 7.977364 3.454635 9.058031 2.189498 8.362858 2.494795 5.999349 5.018226 10.073289 0.000000 6.936859 6.319020 5.661262 4.799244 4.973422 7.059249 2.589514 7.368148 5.764493 4.720869 5.692413 3.448118 5.637071 3.924386 6.810647 2.184674 4.805943 3.441081 7.225241 1.093333 5.372300 2.167278 6.585465 5.017867 7.582047 2.519943 4.029639 4.346696 8.235806 0.000000 6.317481 6.937934 7.062570 4.978981 4.798015 5.660798 7.364707 2.589528 5.764886 5.694768 4.720596 5.637834 3.448104 6.809395 3.924421 4.807529 2.184629 7.222712 3.441113 5.371906 1.093331 6.583118 2.167308 7.580571 5.017911 4.033973 2.519954 8.232368 4.346741 5.163979 0.000000 8.356457 6.804338 6.686423 6.985283 6.074889 8.246452 0.989565 10.532907 7.005234 6.183886 7.181645 4.699112 7.799877 3.938643 9.133621 4.418631 7.317348 2.543750 9.926032 3.242404 8.280271 1.986720 9.540056 4.662401 9.669154 5.374616 6.365291 2.391034 10.968317 3.563945 8.220870 0.000000 6.804115 8.357255 8.255361 6.084918 6.984497 6.686002 10.533741 0.989561 7.006906 7.187724 6.183982 7.804299 4.699152 9.136038 3.938737 7.322670 4.418627 9.927396 2.543833 8.283965 3.242415 9.541874 1.986744 9.671114 4.662551 6.373023 5.374643 10.968664 2.391163 8.224995 3.563964 11.377076 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H10F6O2</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="-0.936863"
                                 y3="-2.686426"
                                 z3="0.652689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="0.936758"
                                 y3="-2.686415"
                                 z3="-0.655211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="1.380852"
                                 y3="-2.033318"
                                 z3="1.941837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-0.197013"
                                 y3="-0.369932"
                                 z3="1.903354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="0.200369"
                                 y3="-0.36306"
                                 z3="-1.898617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-1.376043"
                                 y3="-2.027817"
                                 z3="-1.946017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.801913"
                                 y3="2.687838"
                                 z3="-0.581319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.80664"
                                 y3="2.683772"
                                 z3="0.580777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.000484"
                                 y3="-1.836216"
                                 z3="-0.000453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.787272"
                                 y3="-1.027082"
                                 z3="1.09612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.785015"
                                 y3="-1.023974"
                                 z3="-1.095708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.839524"
                                 y3="-0.057006"
                                 z3="0.632093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.838929"
                                 y3="-0.056108"
                                 z3="-0.630828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.04138"
                                 y3="-0.549791"
                                 z3="0.06792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.042292"
                                 y3="-0.551144"
                                 z3="-0.071871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.655296"
                                 y3="1.339062"
                                 z3="0.790228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.654886"
                                 y3="1.340518"
                                 z3="-0.784281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.045346"
                                 y3="0.344125"
                                 z3="-0.346893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.048017"
                                 y3="0.341092"
                                 z3="0.34234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.654839"
                                 y3="2.237671"
                                 z3="0.379392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.656161"
                                 y3="2.237434"
                                 z3="-0.374058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.849084"
                                 y3="1.739776"
                                 z3="-0.192841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.852016"
                                 y3="1.737292"
                                 z3="0.192852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.193505"
                                 y3="-1.626751"
                                 z3="-0.045386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.194256"
                                 y3="-1.628527"
                                 z3="0.037671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.736331"
                                 y3="1.718174"
                                 z3="1.246306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.73469"
                                 y3="1.721316"
                                 z3="-1.236465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.973967"
                                 y3="-0.043119"
                                 z3="-0.784225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.977825"
                                 y3="-0.047897"
                                 z3="0.775567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.533703"
                                 y3="3.317831"
                                 z3="0.497529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.535203"
                                 y3="3.317977"
                                 z3="-0.488809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.602533"
                                 y3="2.25623"
                                 z3="-0.971141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.608255"
                                 y3="2.250712"
                                 z3="0.966917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a32" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                        </bondArray>
                        <formula concise="C15H10F6O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">326.1497191999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H10F6O2/c16-13(17,9-1-5-11(22)6-2-9)15(20,21)14(18,19)10-3-7-12(23)8-4-10/h1-8,22-23H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,16,15,17,18,20,19,21,12,13,22,23,10,11,9,3,4,5,6,1,2,7,8/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(16,17,18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:33FFFFFFOOCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s1s2;s3s4s9;s5s6s9;s10;s11;s12;s13;s12;s13;s14;s15;s16;s17;s7s18s20;s8s19s21;s14;s15;s16;s17;s18;s19;s20;s21;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3620687 0.1892543 0.1524011</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= 12561 NPrTT= 66216 LenC2= 10821 LenP2D= 34790.</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= 250 RedAO= T EigKep= 6.49D-04 NBF= 250</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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= 241 241 241 241 241 MxSgAt= 33 MxSgA2= 33.</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">-1325.28717023472</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.27176803888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.015402195840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.60506741818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.333299379300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.62755202524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022484607062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.64535407764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017802052401</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.64827579217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002921714523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.64844225954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000166467378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.64844716959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004910043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.64847116121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023991623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.64847392681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002765596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.64847332471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000602094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.64847420719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000882478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.64847421620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.64847421650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.64847421663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1325.64847421663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-1325.64847422</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.319727206178e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.273438401996e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.552126766238e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209524 IEndB=      209524 NGot=   402653184 MDV=   402523051</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402523051 LenY=   402460110</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 402652600 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 760000000 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 4.15D+02 9.79D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 9.40D+01 1.51D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 5.19D-01 6.89D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 4.44D-04 2.96D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">89 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 1.53D-07 4.05D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 2.52D-11 5.16D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 1.22D-14 1.45D-08.</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 502 with 102 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 167.91 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">215.581 0.052 186.277 -41.642 0.069 101.866</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">379.305 0.115 401.821 -109.740 0.219 180.271</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">PT4245.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-20T21:11:28.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="85">-24.30702 -24.30700 -24.29986 -24.29986 -24.28960 -24.28956 -18.81488 -18.81487 -10.10891 -10.10072 -10.10070 -9.99412 -9.99410 -9.94260 -9.94259 -9.93609 -9.93606 -9.93435 -9.93434 -9.93251 -9.93248 -9.92600 -9.92599 -1.17431 -1.14985 -1.14240 -1.11377 -1.09751 -1.09703 -0.99405 -0.99404 -0.80993 -0.80699 -0.75945 -0.72881 -0.70603 -0.70514 -0.69746 -0.65314 -0.61000 -0.59003 -0.58820 -0.57971 -0.55504 -0.52503 -0.52392 -0.52139 -0.51744 -0.51536 -0.50153 -0.48372 -0.48159 -0.47996 -0.43904 -0.43882 -0.42337 -0.42152 -0.40449 -0.40290 -0.39749 -0.39231 -0.38961 -0.38147 -0.37923 -0.37871 -0.37280 -0.36358 -0.36316 -0.35904 -0.35708 -0.35004 -0.34832 -0.34563 -0.34545 -0.34417 -0.32944 -0.31929 -0.31696 -0.31361 -0.31218 -0.30311 -0.25434 -0.25082 -0.22332 -0.22309</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="165">-0.07118 -0.06863 -0.06497 -0.05854 -0.02915 -0.02544 0.01514 0.01536 0.03197 0.04175 0.06925 0.06984 0.07589 0.07962 0.09526 0.10480 0.11347 0.13131 0.13455 0.13616 0.14432 0.14719 0.15035 0.15552 0.16168 0.16517 0.17268 0.19065 0.19834 0.21040 0.22459 0.23213 0.23959 0.24611 0.26286 0.26927 0.27912 0.28265 0.28762 0.28873 0.29483 0.29637 0.31134 0.32236 0.32906 0.33089 0.33719 0.34055 0.34272 0.35195 0.35587 0.36234 0.36649 0.37388 0.37999 0.38216 0.39189 0.39616 0.40533 0.40641 0.41183 0.41453 0.42034 0.42432 0.44113 0.45826 0.46799 0.47207 0.47862 0.48777 0.49283 0.49433 0.52340 0.54981 0.55136 0.58604 0.59847 0.60404 0.62912 0.63084 0.63513 0.63993 0.64467 0.67558 0.68018 0.68196 0.68803 0.69747 0.72265 0.72438 0.76023 0.77473 0.81355 0.81841 0.83095 0.84190 0.86145 0.87756 0.87986 0.89499 0.89944 0.89992 0.92858 0.93094 0.95266 0.97385 0.98115 0.98711 0.99709 1.02300 1.02940 1.03565 1.05313 1.05476 1.06972 1.08283 1.09294 1.10749 1.11721 1.11994 1.14645 1.14959 1.16097 1.18232 1.18412 1.20170 1.23856 1.25199 1.26879 1.28855 1.36728 1.39080 1.43866 1.48183 1.69939 1.70275 1.85258 1.89877 2.01533 2.03702 2.09548 2.09616 22.19808 22.27569 22.38584 22.46960 22.49062 22.53717 22.54087 22.55186 22.55916 22.62442 22.62449 22.68691 22.68702 22.74969 22.76360 41.49693 41.49838 52.94362 52.95808 53.00851 53.01577 53.02086 53.02716</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="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">F F F F F F O O C C C C C C C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">-0.152588 -0.152615 -0.165182 -0.168141 -0.168191 -0.165165 -0.421605 -0.421590 0.272949 0.135209 0.135218 0.292034 0.291963 -0.297805 -0.297853 -0.322520 -0.322175 -0.371563 -0.371552 -0.350727 -0.350819 0.297385 0.297356 0.263822 0.263797 0.270699 0.270706 0.230459 0.230473 0.262576 0.262582 0.361431 0.361435</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">F F F F F F O O C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.152588 -0.152615 -0.165182 -0.168141 -0.168191 -0.165165 -0.060174 -0.060156 0.272949 0.135209 0.135218 0.292034 0.291963 -0.033984 -0.034057 -0.051822 -0.051469 -0.141104 -0.141080 -0.088151 -0.088237 0.297385 0.297356</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.86508073e-03 1.05137964e+00 -2.51168657e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.15581121e+02 5.22808254e-02 1.86276924e+02 -4.16415420e+01 6.93782239e-02 1.01865639e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0007 -0.0006 0.0008 4.1574 5.4406 10.7778 16.6217 39.0563 46.6684</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="93">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="93">16.6129 38.9401 46.6362 50.5116 69.8757 89.2370 130.1874 147.3045 151.9607 181.5323 200.7643 238.5750 251.0432 268.2082 269.8764 286.5672 289.2712 321.7135 334.2720 360.6232 380.8712 385.8973 394.4047 394.8765 406.2111 411.2410 413.6227 459.4827 471.6015 507.8701 523.1674 527.5665 558.1573 581.9097 599.0642 619.6541 630.9850 631.1303 723.0784 725.3155 795.0586 803.3302 811.2504 811.9791 829.3154 845.3291 849.2205 922.1868 936.7349 947.0313 948.8553 972.1275 978.9113 995.0683 996.1794 999.4726 1015.9408 1019.5816 1025.8485 1110.3527 1114.2013 1131.3534 1139.5253 1146.3113 1148.1171 1188.7124 1190.5125 1255.3743 1257.2800 1266.1116 1267.3903 1319.8425 1320.0923 1397.5361 1398.1302 1430.4942 1430.8380 1506.0415 1506.0453 1596.2218 1596.3209 1627.6546 1628.1162 3128.2098 3128.3159 3161.7553 3163.6223 3175.0034 3175.1745 3182.0775 3183.1549 3580.3762 3580.5019</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="93">7.6640 3.9134 9.7923 7.1460 4.6755 12.4147 8.3083 8.9951 8.4894 7.4639 10.7763 16.5624 15.0259 9.2465 11.5091 16.8047 13.0789 12.7517 8.7354 7.8695 5.8465 4.9863 1.1234 1.1305 4.2921 3.9275 3.0301 6.6021 7.2150 3.6041 3.5359 11.0031 8.1475 6.3433 6.0279 7.4129 7.1398 7.1285 4.1476 4.2133 4.9529 5.0789 1.4862 1.4587 2.5065 1.4959 2.5893 5.3207 7.3481 1.4081 1.4717 1.3968 1.7917 3.3528 5.1599 5.1368 5.6636 3.5342 4.4243 2.2119 1.6320 3.0101 5.0518 1.3807 1.3184 1.1217 1.1216 2.3393 2.3475 5.7445 5.9548 1.3017 1.3040 5.4343 5.4375 3.4092 3.4061 2.7164 2.7174 6.5583 6.5790 6.2265 6.2619 1.0904 1.0904 1.0885 1.0884 1.0949 1.0948 1.0974 1.0975 1.0661 1.0661</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="93">0.0012 0.0035 0.0125 0.0107 0.0135 0.0582 0.0830 0.1150 0.1155 0.1449 0.2559 0.5554 0.5579 0.3919 0.4939 0.8131 0.6448 0.7776 0.5751 0.6030 0.4997 0.4375 0.1030 0.1039 0.4173 0.3913 0.3054 0.8212 0.9454 0.5477 0.5702 1.8043 1.4955 1.2656 1.2746 1.6770 1.6748 1.6730 1.2777 1.3060 1.8446 1.9311 0.5763 0.5667 1.0157 0.6298 1.1002 2.6660 3.7989 0.7441 0.7807 0.7777 1.0116 1.9560 3.0169 3.0233 3.4441 2.1646 2.7432 1.6067 1.1937 2.2700 3.8650 1.0689 1.0239 0.9339 0.9366 2.1721 2.1863 5.4256 5.6355 1.3360 1.3389 6.2534 6.2624 4.1103 4.1086 3.6301 3.6315 9.8453 9.8775 9.7189 9.7797 6.2869 6.2873 6.4111 6.4184 6.5027 6.5034 6.5470 6.5518 8.0521 8.0528</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="93">1.0330 3.7390 0.0375 0.2671 0.0620 0.0025 0.6766 5.2627 0.0009 1.5979 0.1379 1.8921 0.0954 4.3827 2.5118 0.6386 0.0029 0.3146 3.5648 0.4774 6.4789 11.1621 4.6423 285.0023 18.4972 2.0237 0.7170 4.2544 1.7878 0.5781 30.4796 15.4451 17.0979 3.6454 90.8849 12.1983 0.1769 2.3060 1.7260 1.0256 88.3523 3.1823 49.6170 0.0163 235.6142 0.0899 22.7690 46.3001 43.0152 0.8761 8.8530 4.5337 57.7108 89.5426 79.6280 35.4387 158.5162 0.5020 1.8646 125.0563 163.0688 7.0644 52.6821 208.3261 163.7580 30.7734 3.2983 5.9794 6.4196 246.7236 86.3398 16.3452 2.7682 24.0456 1.5305 14.4012 0.4743 42.6223 36.4840 6.6412 39.1620 159.1799 65.1059 20.5927 6.6625 3.4193 0.6675 1.6009 1.3874 0.0068 3.6978 100.2738 14.1617</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="33">9 9 9 9 9 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
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