<?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-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000223518</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-7.24185"
                        y3="-2.90438"
                        z3="0.75045"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="8.33327"
                        y3="-0.86202"
                        z3="0.71181"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.9219"
                        y3="0.58479"
                        z3="0.20238"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.93238"
                        y3="-0.94709"
                        z3="-1.48189"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.6126"
                        y3="1.84206"
                        z3="0.09297"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.15132"
                        y3="1.4767"
                        z3="0.08009"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.01486"
                        y3="1.50269"
                        z3="-1.0458"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.50918"
                        y3="0.64582"
                        z3="0.27203"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.35199"
                        y3="1.8172"
                        z3="-1.02018"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.59007"
                        y3="0.80698"
                        z3="1.18023"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.54063"
                        y3="0.83423"
                        z3="0.07489"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.23614"
                        y3="0.47461"
                        z3="1.18045"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.87053"
                        y3="1.84752"
                        z3="-2.2140"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.51187"
                        y3="0.65675"
                        z3="1.25369"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.35899"
                        y3="-0.47734"
                        z3="-0.55952"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-6.36317"
                        y3="-0.44142"
                        z3="1.40661"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.20126"
                        y3="-1.58069"
                        z3="-0.41544"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-6.19377"
                        y3="-1.54381"
                        z3="0.56767"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.53484"
                        y3="-0.35085"
                        z3="-0.62443"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.96968"
                        y3="-0.45082"
                        z3="-0.26653"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.75348"
                        y3="-1.39344"
                        z3="-0.9552"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.54015"
                        y3="0.36181"
                        z3="0.72608"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.10962"
                        y3="-1.52454"
                        z3="-0.65419"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.89662"
                        y3="0.23745"
                        z3="1.03309"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.65865"
                        y3="-0.70477"
                        z3="0.33668"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.90141"
                        y3="2.36346"
                        z3="-0.84743"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.78519"
                        y3="2.59368"
                        z3="0.89543"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.79323"
                        y3="2.33109"
                        z3="-1.87312"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.21662"
                        y3="0.53562"
                        z3="2.02918"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.2198"
                        y3="-0.04908"
                        z3="2.01899"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.81891"
                        y3="2.30764"
                        z3="-1.90065"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.12491"
                        y3="0.9343"
                        z3="-2.78339"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.38426"
                        y3="2.54106"
                        z3="-2.91083"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.63407"
                        y3="1.52167"
                        z3="1.90401"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.57343"
                        y3="-0.48989"
                        z3="-1.31653"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.14362"
                        y3="-0.43708"
                        z3="2.16688"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.08686"
                        y3="-2.4552"
                        z3="-1.05586"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.29294"
                        y3="-2.02075"
                        z3="-1.72552"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.91666"
                        y3="1.08994"
                        z3="1.25559"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.72862"
                        y3="-2.25198"
                        z3="-1.18054"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.35202"
                        y3="0.86268"
                        z3="1.80174"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
               </bondArray>
               <formula concise="C21H16Cl2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">355.1294999999997</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/C21H16Cl2O2/c1-14-12-16(13-15-2-7-18(22)8-3-15)4-11-20(14)25-21(24)17-5-9-19(23)10-6-17/h2-12H,13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,10,21,22,16,17,23,24,12,9,5,7,8,6,20,18,25,11,19,1,2,4,3/E:(2,3)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:41ClClOO1CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s6s7;s6;s3s7;s10s11;s7;s8;s8;s14;s15;s1s16s17;s3s4;s19;s20;s20;s21;s22;s2s23s24;s5;s5;s9;s10;s12;s13;s13;s13;s14;s15;s16;s17;s21;s22;s23;s24;/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-7634.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=000223518.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">000223518</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">34.9688527 34.9688527 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="43">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 9 10 10 11 12 13 13 13 14 14 15 15 16 16 17 17 19 20 20 21 21 22 22 23 23 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">18 25 11 19 19 6 8 26 27 9 10 9 11 13 14 15 28 12 29 12 30 31 32 33 16 34 17 35 18 36 18 37 20 21 22 23 38 24 39 25 40 25 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.7271 1.7233 1.4094 1.3909 1.2057 1.5063 1.5056 1.1134 1.113 1.402 1.4049 1.4028 1.4068 1.4886 1.4033 1.4055 1.0892 1.3941 1.0895 1.3982 1.0887 1.0997 1.1058 1.0968 1.3979 1.089 1.3956 1.091 1.3956 1.0896 1.3975 1.0899 1.4822 1.4061 1.4039 1.3953 1.095 1.3963 1.0951 1.3983 1.0906 1.3977 1.0905</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="70">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">11 6 6 6 8 8 26 5 5 9 9 9 11 5 5 14 6 6 7 6 6 12 3 3 7 10 10 11 7 7 7 31 31 32 8 8 16 8 8 17 14 14 18 15 15 18 1 1 16 3 3 4 19 19 21 20 20 23 20 20 24 21 21 25 22 22 25 2 2 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">19 8 26 27 26 27 27 9 10 10 11 13 13 14 15 15 7 28 28 12 29 29 7 12 12 11 30 30 31 32 33 32 33 33 16 34 34 17 35 35 18 36 36 18 37 37 16 17 17 4 20 20 21 22 22 23 38 38 24 39 39 25 40 40 25 41 41 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">119.8114 112.7051 110.9784 108.6872 108.5454 111.0063 104.6259 120.0598 119.7668 120.1698 117.1376 121.4996 121.3596 120.1661 120.0597 119.7653 121.0253 119.8816 119.0927 120.1149 119.9453 119.9352 121.4946 115.3036 122.9879 118.5605 121.4338 120.005 111.6568 110.1821 112.9681 107.0893 107.3862 107.2799 120.3683 120.2724 119.3593 120.4119 119.7778 119.8082 118.7415 120.6254 120.6331 118.7118 120.6861 120.602 119.0107 118.9884 122.0009 122.3569 109.1727 128.4698 117.8117 121.671 120.5172 119.941 119.6143 120.4447 119.9095 119.6934 120.3971 118.6458 120.6778 120.6764 118.6948 120.6378 120.6673 118.8357 118.8728 122.2916</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="98">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">19 19 11 11 8 8 26 26 27 27 6 6 26 26 27 27 5 5 10 10 5 5 9 9 11 11 13 13 9 9 13 13 9 9 9 11 11 11 5 5 15 15 5 5 14 14 6 6 29 29 3 3 7 7 8 8 34 34 8 8 35 35 14 14 36 36 15 15 37 37 3 3 4 4 19 19 22 22 19 19 21 21 20 20 38 38 20 20 39 39 21 21 40 40 22 22 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">11 11 19 19 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="98">7 12 4 20 9 10 9 10 9 10 14 15 14 15 14 15 7 28 7 28 12 29 12 29 6 28 6 28 3 12 3 12 31 32 33 31 32 33 16 34 16 34 17 35 17 35 11 30 11 30 10 30 10 30 18 36 18 36 18 37 18 37 1 17 1 17 1 16 1 16 21 22 21 22 23 38 23 38 24 39 24 39 25 40 25 40 25 41 25 41 2 24 2 24 2 23 2 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="98">-70.338 114.8245 1.7664 -178.4905 122.797 -57.8934 0.813 -179.8774 -113.717 65.5925 129.4778 -51.6057 -107.1747 71.7418 7.289 -173.7944 179.1448 -1.0572 -0.1619 179.6361 -179.5 1.2789 -0.1912 -179.4123 0.0482 -179.7513 179.4034 -0.3961 -174.0043 0.4302 6.6395 -178.926 133.7973 -107.333 12.6343 -46.8747 71.995 -168.0377 178.7759 -1.224 -0.1439 179.8562 -178.874 1.6555 0.047 -179.4236 0.6407 -179.6576 179.8619 -0.4364 173.9738 -5.7323 -0.7778 179.5161 0.0977 -179.9494 -179.9024 0.0505 0.0925 -179.8168 179.5629 -0.3464 -179.994 0.0459 0.0531 -179.9069 179.8992 -0.1408 -0.1914 179.7686 177.2672 -2.6798 -3.01 177.0431 179.9734 -0.0467 -0.0791 179.9009 -179.9489 0.0835 0.1056 -179.862 0.013 179.9738 -179.9668 -0.006 -0.0652 179.9878 179.9023 -0.0448 -179.9687 0.027 0.0705 -179.9337 179.9949 -0.0009 -0.0581 179.9462</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">221</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">246</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">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 18145 NPrTT= 91522 LenC2= 13680 LenP2D= 42178.</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= 298 RedAO= T EigKep= 4.76D-04 NBF= 298</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298</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 14 out of a maximum of 221</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="117">0.00081 0.00186 0.00896 0.00970 0.01470 0.01487 0.01558 0.01705 0.01715 0.01953 0.02009 0.02032 0.02039 0.02049 0.02069 0.02075 0.02077 0.02085 0.02088 0.02101 0.02111 0.02112 0.02116 0.02123 0.02127 0.02129 0.02131 0.02133 0.02134 0.02138 0.02142 0.02197 0.03137 0.04599 0.06279 0.06630 0.07265 0.07387 0.10374 0.13403 0.14629 0.15612 0.15990 0.15997 0.16000 0.16000 0.16000 0.16000 0.16002 0.16002 0.16005 0.16012 0.16017 0.16131 0.16454 0.20603 0.21989 0.22006 0.22192 0.22804 0.23061 0.23426 0.23888 0.24191 0.24448 0.24641 0.24812 0.24996 0.24999 0.25008 0.25025 0.25257 0.27421 0.28907 0.31595 0.32198 0.32272 0.32286 0.32523 0.33016 0.33417 0.33644 0.33870 0.34074 0.34238 0.34246 0.34700 0.34745 0.34762 0.34819 0.34858 0.34880 0.34911 0.34930 0.34969 0.38364 0.41586 0.41683 0.41704 0.41731 0.42210 0.42241 0.42951 0.45002 0.45038 0.45109 0.45205 0.45535 0.45686 0.46034 0.46074 0.46233 0.46235 0.46932 0.47521 0.50507 0.94318</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.16971543D-09.</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">0.00048863 0.00000013</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000007 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="211">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="211">3.45216 3.43805 2.71752 2.67305 2.36290 2.88732 2.88727 2.09450 2.09445 2.67481 2.68033 2.68007 2.67486 2.86186 2.67756 2.68213 2.07435 2.66204 2.07036 2.66024 2.06814 2.08861 2.08975 2.08396 2.67255 2.07255 2.66795 2.07103 2.65809 2.06701 2.66205 2.06719 2.81574 2.68250 2.68223 2.66180 2.06868 2.66442 2.06513 2.66523 2.06611 2.66469 2.06635 2.08565 2.01289 1.89373 1.90620 1.90285 1.89305 1.84813 2.10301 2.11035 2.06924 2.03546 2.11906 2.12867 2.10455 2.11223 2.06589 2.14077 2.07929 2.06312 2.09955 2.09206 2.09154 2.10772 2.03684 2.13573 2.08557 2.11790 2.07971 1.94589 1.92968 1.93691 1.87064 1.88967 1.88870 2.11839 2.08912 2.07567 2.11540 2.08743 2.08032 2.06946 2.11036 2.10336 2.07256 2.10882 2.10180 2.07948 2.07906 2.12464 2.15281 1.93677 2.19360 2.05718 2.13497 2.09103 2.10272 2.07416 2.10631 2.09836 2.08470 2.10013 2.06940 2.11142 2.10236 2.07279 2.10955 2.10085 2.07570 2.07541 2.13207 -1.24751 1.97384 -0.00372 3.14024 2.31906 -0.85977 0.17935 -2.99949 -1.82755 1.27680 2.34714 -0.82917 -1.80119 1.30568 0.20356 -2.97275 3.10926 -0.03143 0.00405 -3.13665 -3.10703 0.04298 -0.00197 -3.13515 0.00105 -3.14143 -3.14126 -0.00057 -3.06574 -0.00851 0.07659 3.13381 2.37607 -1.82797 0.26801 -0.76628 1.31286 -2.87435 3.10221 -0.03878 -0.00557 3.13663 -3.10149 0.04901 0.00613 -3.12655 -0.00513 3.13797 3.12805 -0.01203 3.07113 -0.07195 0.01068 -3.13239 0.00075 3.14074 -3.14144 -0.00145 -0.00187 3.14067 3.13085 -0.00980 -3.14074 0.00374 0.00245 -3.13625 3.14129 -0.00319 -0.00124 3.13746 3.12403 -0.01679 -0.01513 3.12724 -3.14088 -0.00091 -0.00004 3.13993 3.14104 -0.00001 0.00023 -3.14081 -0.00008 3.14108 -3.14001 0.00115 -0.00031 3.14155 3.14073 -0.00060 3.14143 0.00000 0.00027 -3.14117 -3.14124 0.00019 0.00009 3.14152</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000038 0.000004 0.002447 0.000489</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.834303e-09</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="43">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 9 10 10 11 12 13 13 13 14 14 15 15 16 16 17 17 19 20 20 21 21 22 22 23 23 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">18 25 11 19 19 6 8 26 27 9 10 9 11 13 14 15 28 12 29 12 30 31 32 33 16 34 17 35 18 36 18 37 20 21 22 23 38 24 39 25 40 25 41</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.8268 1.8193 1.438 1.4145 1.2504 1.5279 1.5279 1.1084 1.1083 1.4154 1.4184 1.4182 1.4155 1.5144 1.4169 1.4193 1.0977 1.4087 1.0956 1.4077 1.0944 1.1052 1.1058 1.1028 1.4143 1.0967 1.4118 1.0959 1.4066 1.0938 1.4087 1.0939 1.49 1.4195 1.4194 1.4086 1.0947 1.41 1.0928 1.4104 1.0933 1.4101 1.0935</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="70">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">11 6 6 6 8 8 26 5 5 9 9 9 11 5 5 14 6 6 7 6 6 12 3 3 7 10 10 11 7 7 7 31 31 32 8 8 16 8 8 17 14 14 18 15 15 18 1 1 16 3 3 4 19 19 21 20 20 23 20 20 24 21 21 25 22 22 25 2 2 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">19 8 26 27 26 27 27 9 10 10 11 13 13 14 15 15 7 28 28 12 29 29 7 12 12 11 30 30 31 32 33 32 33 33 16 34 34 17 35 35 18 36 36 18 37 37 16 17 17 4 20 20 21 22 22 23 38 38 24 39 39 25 40 40 25 41 41 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="70">119.4987 115.3303 108.5029 109.2172 109.025 108.464 105.8903 120.4938 120.9141 118.5586 116.6232 121.4132 121.9636 120.5819 121.0221 118.3671 122.6571 119.1346 118.2082 120.2954 119.8663 119.8365 120.7633 116.7026 122.3685 119.4946 121.3465 119.1588 111.4911 110.5624 110.9768 107.1795 108.2703 108.2146 121.3749 119.6977 118.9273 121.2036 119.6008 119.1937 118.5712 120.9149 120.5139 118.7491 120.8266 120.4243 119.1454 119.1215 121.7329 123.3467 110.969 125.6842 117.8677 122.325 119.8072 120.477 118.8404 120.6826 120.227 119.4447 120.3283 118.5682 120.9756 120.4562 118.7622 120.8683 120.3696 118.9291 118.9124 122.1585</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="97">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">19 19 11 11 8 8 26 26 27 27 6 6 26 26 27 27 5 5 10 10 5 5 9 9 11 11 13 13 9 9 13 13 9 9 9 11 11 11 5 5 15 15 5 5 14 14 6 6 29 29 3 3 7 7 8 8 34 34 8 8 35 35 14 14 36 36 15 15 37 37 3 3 4 4 19 19 22 22 19 19 21 21 20 20 38 38 20 20 39 39 21 21 40 40 22 22 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">11 11 19 19 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="97">7 12 4 20 9 10 9 10 9 10 14 15 14 15 14 15 7 28 7 28 12 29 12 29 6 28 6 28 3 12 3 12 31 32 33 31 32 33 16 34 16 34 17 35 17 35 11 30 11 30 10 30 10 30 18 36 18 36 18 37 18 37 1 17 1 17 1 16 1 16 21 22 21 22 23 38 23 38 24 39 24 39 25 40 25 40 25 41 25 41 2 24 2 24 2 23 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="97">-71.4773 113.0925 -0.2132 179.9225 132.8724 -49.2615 10.2758 -171.8581 -104.711 73.1551 134.4814 -47.5078 -103.2009 74.81 11.6632 -170.3259 178.1475 -1.8009 0.2318 -179.7165 -178.0195 2.4626 -0.1129 -179.6308 0.0603 -179.9909 -179.9812 -0.0324 -175.6537 -0.4878 4.388 179.5539 136.139 -104.7348 15.3556 -43.9047 75.2215 -164.6882 177.7437 -2.2218 -0.319 179.7154 -177.7023 2.808 0.3515 -179.1381 -0.2942 179.7927 179.2239 -0.6892 175.9626 -4.1224 0.612 -179.473 0.0429 179.951 -179.9913 -0.0831 -0.1072 179.947 179.3844 -0.5614 -179.9512 0.2144 0.1402 -179.6941 179.9828 -0.1828 -0.0712 179.7632 178.9937 -0.9619 -0.8667 179.1777 -179.9589 -0.0521 -0.0021 179.9047 179.9681 -0.0003 0.0133 -179.9551 -0.0044 179.9709 -179.9095 0.0658 -0.0175 179.9976 179.9506 -0.0343 179.9908 -0.0001 0.0154 -179.9755 -179.9799 0.0111 0.0051</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="Cl"
                                 id="a1"
                                 x3="-7.241846"
                                 y3="-2.904383"
                                 z3="0.750448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="8.333271"
                                 y3="-0.862018"
                                 z3="0.711808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.921902"
                                 y3="0.584789"
                                 z3="0.202384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.932375"
                                 y3="-0.947086"
                                 z3="-1.481889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.612602"
                                 y3="1.842057"
                                 z3="0.092965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.151318"
                                 y3="1.476699"
                                 z3="0.080093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.014861"
                                 y3="1.502687"
                                 z3="-1.045796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.509178"
                                 y3="0.645819"
                                 z3="0.272029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.351989"
                                 y3="1.817199"
                                 z3="-1.020184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.590069"
                                 y3="0.806978"
                                 z3="1.180232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.540627"
                                 y3="0.834227"
                                 z3="0.074888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.236139"
                                 y3="0.474613"
                                 z3="1.180454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.870533"
                                 y3="1.847523"
                                 z3="-2.214002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.511871"
                                 y3="0.656745"
                                 z3="1.253693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.358988"
                                 y3="-0.477338"
                                 z3="-0.559517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.363166"
                                 y3="-0.441422"
                                 z3="1.406609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.201257"
                                 y3="-1.580694"
                                 z3="-0.415436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.193773"
                                 y3="-1.543806"
                                 z3="0.567668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.534841"
                                 y3="-0.350849"
                                 z3="-0.624434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.969682"
                                 y3="-0.450817"
                                 z3="-0.266525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.753481"
                                 y3="-1.393435"
                                 z3="-0.955196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.540153"
                                 y3="0.361814"
                                 z3="0.72608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.109619"
                                 y3="-1.52454"
                                 z3="-0.654194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.896622"
                                 y3="0.237448"
                                 z3="1.03309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.65865"
                                 y3="-0.70477"
                                 z3="0.336683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.901414"
                                 y3="2.363455"
                                 z3="-0.847428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.785192"
                                 y3="2.593681"
                                 z3="0.89543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.793231"
                                 y3="2.331085"
                                 z3="-1.873116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.216624"
                                 y3="0.535617"
                                 z3="2.029178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.219797"
                                 y3="-0.049077"
                                 z3="2.01899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.818911"
                                 y3="2.307645"
                                 z3="-1.900652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.124914"
                                 y3="0.9343"
                                 z3="-2.783388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.384256"
                                 y3="2.541057"
                                 z3="-2.910833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.634072"
                                 y3="1.521672"
                                 z3="1.904009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.573429"
                                 y3="-0.489891"
                                 z3="-1.316533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.143623"
                                 y3="-0.437079"
                                 z3="2.166879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.086857"
                                 y3="-2.455198"
                                 z3="-1.055861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.292941"
                                 y3="-2.020754"
                                 z3="-1.725516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.916663"
                                 y3="1.089945"
                                 z3="1.25559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.728618"
                                 y3="-2.251977"
                                 z3="-1.18054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.35202"
                                 y3="0.86268"
                                 z3="1.801742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                        </bondArray>
                        <formula concise="C21H16Cl2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">355.1294999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H16Cl2O2/c1-14-12-16(13-15-2-7-18(22)8-3-15)4-11-20(14)25-21(24)17-5-9-19(23)10-6-17/h2-12H,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,10,21,22,16,17,23,24,12,9,5,7,8,6,20,18,25,11,19,1,2,4,3/E:(2,3)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:41ClClOO1CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s6s7;s6;s3s7;s10s11;s7;s8;s8;s14;s15;s1s16s17;s3s4;s19;s20;s20;s21;s22;s2s23s24;s5;s5;s9;s10;s12;s13;s13;s13;s14;s15;s16;s17;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 15.708501 0.000000 9.820844 6.592300 0.000000 9.642649 6.766906 2.276736 0.000000 6.011022 12.263722 5.676568 6.403613 0.000000 6.749573 10.760821 4.171520 4.999107 1.506321 0.000000 8.678050 8.824792 2.457091 3.141405 3.817124 2.441441 0.000000 4.505585 12.938140 6.431747 6.863467 1.505622 2.507330 4.789344 0.000000 7.753637 10.197169 3.705654 4.317579 2.519938 1.401955 1.402802 3.606908 0.000000 6.775064 10.073611 3.652327 4.750920 2.518765 1.404931 2.831080 3.061373 2.432912 0.000000 8.660281 8.000513 1.409395 2.744739 4.273799 2.767556 1.406841 5.057163 2.397376 2.400499 0.000000 7.789894 8.685678 2.371898 3.716416 3.801715 2.425465 2.464980 4.371889 2.808997 1.394128 1.398200 0.000000 9.857955 8.461349 2.922122 3.077879 5.041887 3.812082 1.488554 6.046961 2.523039 4.319505 2.524802 3.825171 0.000000 3.990952 13.938732 7.508090 8.091507 2.521800 3.652804 6.045497 1.403274 4.880757 3.925366 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10.470473 2.742227 2.166470 3.428559 1.095123 3.910481 2.167140 3.403511 8.195538 7.855540 6.628131 6.206684 3.942964 3.980606 4.912375 5.651788 9.582451 8.075468 11.202329 9.948579 4.324931 0.000000 14.118364 2.843920 5.750151 4.979709 11.194810 9.713160 7.693516 11.695950 9.048763 9.172295 7.027943 7.843241 7.224341 12.814668 11.245889 13.467229 11.973217 13.059323 4.638028 3.419258 2.165419 3.905955 1.090580 3.433600 2.168112 11.593565 11.761388 9.700826 9.904056 7.579875 6.738986 6.642513 8.137445 13.288754 10.452541 14.385345 11.817880 2.506588 5.001026 0.000000 14.145288 2.843922 4.718169 5.795753 10.157401 8.697577 6.976938 10.970537 8.259911 7.966565 6.062600 6.628758 6.866063 11.878328 11.049746 12.787993 12.015164 12.833980 4.682931 3.417387 3.904624 2.165820 3.433540 1.090472 2.167330 10.695950 10.323799 9.055711 8.577899 6.203439 6.028658 6.953502 7.787138 12.004630 10.491312 13.563004 12.248352 4.999555 2.506171 4.328616 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4926398 0.0528798 0.0507144</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="202">-0.09349 -0.06094 -0.04903 -0.04359 -0.03923 -0.03284 -0.00259 0.01172 0.02602 0.07048 0.08439 0.08834 0.09330 0.09530 0.09660 0.10270 0.10843 0.11978 0.13069 0.13464 0.13666 0.13876 0.14302 0.14601 0.14800 0.14959 0.15899 0.16143 0.16589 0.16703 0.17343 0.18049 0.18288 0.19309 0.19936 0.20570 0.20765 0.21796 0.22493 0.23040 0.24729 0.25019 0.25690 0.26043 0.26977 0.27492 0.27862 0.28796 0.29271 0.29650 0.29873 0.30557 0.31016 0.31445 0.31583 0.32181 0.32305 0.33636 0.33750 0.34295 0.34631 0.34869 0.35490 0.35947 0.36253 0.36587 0.37146 0.37476 0.37725 0.38300 0.38359 0.38910 0.39456 0.39735 0.39913 0.40529 0.40800 0.41060 0.41151 0.41761 0.42502 0.42756 0.44069 0.44577 0.44870 0.45850 0.46244 0.47149 0.47676 0.47936 0.49283 0.50181 0.50909 0.51206 0.51925 0.52948 0.54040 0.54914 0.55678 0.56788 0.61063 0.61245 0.62078 0.62955 0.63369 0.63898 0.64040 0.65162 0.65705 0.66335 0.67544 0.67885 0.68464 0.69029 0.69898 0.71331 0.73191 0.73427 0.73499 0.75054 0.76090 0.76882 0.79154 0.80785 0.81099 0.84593 0.85419 0.86398 0.88891 0.90010 0.90969 0.91964 0.92684 0.94036 0.94596 0.95707 0.96318 0.96834 0.98197 0.99244 1.00693 1.01836 1.02363 1.03743 1.04496 1.05607 1.07203 1.08703 1.09947 1.10991 1.13231 1.14972 1.17016 1.17504 1.18820 1.20681 1.22612 1.23349 1.26995 1.32536 1.34256 1.36077 1.38320 1.39488 1.45063 1.46044 1.46603 1.71986 1.80116 5.85804 5.87480 5.89185 5.89350 5.90882 5.90933 8.84242 8.85138 22.24822 22.28739 22.36173 22.46082 22.51917 22.54083 22.55129 22.56145 22.57109 22.59266 22.63094 22.63921 22.65158 22.66682 22.69017 22.69577 22.71352 22.73200 22.77175 22.78919 22.80766 41.54579 41.57343 217.75795 217.76605</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="298">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="298">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                     <matrix cols="298"
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                            size="298">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="298">0.74381 1.22406 0.97423 1.01015 1.08566 0.92491 1.79555 1.79074 1.80281 0.22773 0.22789 0.22727 0.83390 0.77520 0.92490 0.80187 0.69036 0.95560 0.74382 1.22404 0.97438 1.00991 1.08847 0.92509 1.78419 1.80278 1.80197 0.22818 0.22717 0.22723 0.69441 0.92558 0.91524 0.54136 0.94890 0.93205 1.13226 0.85938 0.93751 0.90696 1.05541 1.17941 1.23167 0.24855 0.37876 0.39444 1.13244 0.85920 0.97216 0.84073 1.24165 1.10391 1.06874 0.34855 0.33708 0.28607 1.17419 0.81409 0.71770 0.73880 0.87745 0.89358 0.93870 0.11078 0.15910 0.33027 1.17437 0.81394 0.75696 0.37096 0.89945 0.80351 0.89673 -0.12219 0.08228 -0.23969 1.17435 0.81387 0.75752 0.36105 0.92505 0.79773 0.88250 -0.10152 0.11132 -0.08601 1.17437 0.81397 0.75743 0.36532 0.85616 0.88687 0.85500 -0.00373 -0.16644 -0.08981 1.17434 0.81392 0.74861 0.57301 0.91452 0.81513 0.90652 0.20203 0.25819 0.25597 1.17433 0.81401 0.74956 0.54682 0.92202 0.80804 0.90683 0.08654 0.19186 0.17840 1.17437 0.81385 0.76762 0.34313 0.73635 0.87082 0.95132 -0.04900 0.14562 -0.00559 1.17434 0.81402 0.75250 0.53885 0.92708 0.80967 0.90252 0.06680 0.22711 0.15871 1.17413 0.81426 0.72145 0.73520 0.92280 0.93856 0.89689 0.21622 0.23198 0.19608 1.17437 0.81402 0.75255 0.54490 0.85785 0.90828 0.86278 0.14411 0.19928 0.20040 1.17435 0.81400 0.75257 0.54290 0.87291 0.89390 0.86361 0.18437 0.04430 0.22101 1.17435 0.81406 0.75208 0.50761 0.87981 0.88686 0.86546 0.19439 -0.02904 0.15630 1.17435 0.81405 0.75259 0.51194 0.85211 0.92336 0.85662 0.04459 0.16310 0.11844 1.17438 0.81398 0.75402 0.61480 0.85038 0.83668 0.91076 0.08593 0.00467 0.11961 1.17453 0.81380 0.80638 0.20186 0.91888 0.77028 0.80134 0.10613 0.15155 0.12070 1.17429 0.81389 0.75297 0.45652 0.88749 0.87491 0.87306 -0.05196 -0.00961 -0.01838 1.17438 0.81399 0.75585 0.55049 0.91955 0.84585 0.85206 0.05382 0.17146 0.19552 1.17438 0.81396 0.75608 0.55951 0.92702 0.85107 0.83809 0.04544 0.19739 0.15481 1.17434 0.81406 0.75212 0.51568 0.92718 0.85975 0.84716 0.04840 0.16498 0.10769 1.17435 0.81405 0.75225 0.50688 0.91788 0.85220 0.86347 0.00540 0.13046 0.18615 1.17441 0.81395 0.76038 0.59354 0.80029 0.89797 0.89077 -0.04256 0.12935 0.12460 0.50916 0.25980 0.50920 0.26417 0.51976 0.22892 0.51783 0.23300 0.51460 0.23021 0.50996 0.25644 0.50409 0.22108 0.51406 0.25480 0.51912 0.23706 0.51646 0.23025 0.51476 0.23123 0.51418 0.23080 0.51019 0.21734 0.50957 0.20753 0.51280 0.22497 0.51286 0.22599</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.0300 2.5962 0.3256</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8120</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-168.3401 -156.9238 -150.8060</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-11.9141 -2.5540 2.4468</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.6501 1.7662 7.8839 -11.9141 -2.5540 2.4468</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">48.2018 72.1922 -28.4190 21.8886 93.5534 -0.7178 -12.2703 34.1626 -28.6546 3.8034</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-24358.2116 -1973.0106 -1061.5407 -732.2135 50.0203 -317.7651 147.2899 349.9189 119.9261 -4149.6405 -3813.4935 -479.9341 303.4367 127.8753 -91.7657</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="Cl"
                                 id="a1"
                                 x3="-7.637733"
                                 y3="-2.873335"
                                 z3="0.973061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="8.598875"
                                 y3="-0.882882"
                                 z3="0.606166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.984417"
                                 y3="0.584523"
                                 z3="0.264757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.042534"
                                 y3="-0.954949"
                                 z3="-1.50598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.667176"
                                 y3="1.752403"
                                 z3="-0.034189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.181563"
                                 y3="1.398534"
                                 z3="0.012899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.084048"
                                 y3="1.557339"
                                 z3="-0.998606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.624194"
                                 y3="0.593757"
                                 z3="0.241624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.308269"
                                 y3="1.826703"
                                 z3="-1.015461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.639071"
                                 y3="0.675163"
                                 z3="1.105699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.575452"
                                 y3="0.827033"
                                 z3="0.109883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.260059"
                                 y3="0.391956"
                                 z3="1.155998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.992922"
                                 y3="2.029496"
                                 z3="-2.114183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.724005"
                                 y3="0.760493"
                                 z3="1.119249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.460418"
                                 y3="-0.659716"
                                 z3="-0.403707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.647027"
                                 y3="-0.285861"
                                 z3="1.350095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.370156"
                                 y3="-1.717657"
                                 z3="-0.188368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.454123"
                                 y3="-1.511471"
                                 z3="0.687374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.633007"
                                 y3="-0.32895"
                                 z3="-0.598817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.0832"
                                 y3="-0.433154"
                                 z3="-0.272835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.872757"
                                 y3="-1.330051"
                                 z3="-1.039124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.684282"
                                 y3="0.325982"
                                 z3="0.764972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.249415"
                                 y3="-1.472551"
                                 z3="-0.777291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.061404"
                                 y3="0.191994"
                                 z3="1.036154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.821635"
                                 y3="-0.706362"
                                 z3="0.259383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.895455"
                                 y3="2.18014"
                                 z3="-1.030883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.873282"
                                 y3="2.559551"
                                 z3="0.696868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.71729"
                                 y3="2.391303"
                                 z3="-1.863323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.296499"
                                 y3="0.328187"
                                 z3="1.910503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.177267"
                                 y3="-0.161891"
                                 z3="1.992501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.930847"
                                 y3="2.459313"
                                 z3="-1.717808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.272625"
                                 y3="1.184962"
                                 z3="-2.771014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.495092"
                                 y3="2.795948"
                                 z3="-2.731309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.868754"
                                 y3="1.718558"
                                 z3="1.633065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.608781"
                                 y3="-0.815458"
                                 z3="-1.075678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.493022"
                                 y3="-0.149169"
                                 z3="2.029829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.23849"
                                 y3="-2.680987"
                                 z3="-0.689665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.392597"
                                 y3="-1.908829"
                                 z3="-1.834628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.070722"
                                 y3="1.014143"
                                 z3="1.351688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.865104"
                                 y3="-2.161259"
                                 z3="-1.362093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.535262"
                                 y3="0.771652"
                                 z3="1.833099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                        </bondArray>
                        <formula concise="C21H16Cl2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">355.1294999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H16Cl2O2/c1-14-12-16(13-15-2-7-18(22)8-3-15)4-11-20(14)25-21(24)17-5-9-19(23)10-6-17/h2-12H,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,10,21,22,16,17,23,24,12,9,5,7,8,6,20,18,25,11,19,1,2,4,3/E:(2,3)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:41ClClOO1CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s6s7;s6;s3s7;s10s11;s7;s8;s8;s14;s15;s1s16s17;s3s4;s19;s20;s20;s21;s22;s2s23s24;s5;s5;s9;s10;s12;s13;s13;s13;s14;s15;s16;s17;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 16.362272 0.000000 10.249110 6.783869 0.000000 10.175137 6.888538 2.347096 0.000000 6.178780 12.562276 5.778739 6.488198 0.000000 6.995753 11.035155 4.252227 5.068419 1.527903 0.000000 9.118346 9.001792 2.480698 3.225630 3.878122 2.486233 0.000000 4.651574 13.310255 6.608658 7.063843 1.527879 2.581943 4.963285 0.000000 8.130602 10.398222 3.744831 4.382475 2.555946 1.415449 1.418234 3.754434 0.000000 6.970894 10.367862 3.720896 4.799203 2.563786 1.418370 2.859279 3.108731 2.436144 0.000000 9.049541 8.218602 1.438048 2.817588 4.344762 2.817294 1.415477 5.206543 2.411254 2.432864 0.000000 8.070047 8.967064 2.422616 3.768582 3.856917 2.451947 2.473630 4.463460 2.805794 1.408691 1.407738 0.000000 10.395048 8.586779 2.954719 3.221569 5.110741 3.872976 1.514429 6.258047 2.558084 4.373699 2.562551 3.865951 0.000000 4.109554 14.425977 7.757634 8.375780 2.558289 3.765634 6.233277 1.416901 5.019214 4.085847 6.380156 5.476483 7.561914 0.000000 4.109858 13.100182 6.597793 6.602314 2.565948 3.098892 5.091307 1.419320 4.061104 3.467017 5.275811 4.602359 6.316367 2.435783 0.000000 2.796189 15.275712 8.742846 9.171331 3.866558 4.956374 7.363501 2.468661 6.209760 5.105185 7.412210 6.425765 8.702351 1.414255 2.827870 0.000000 2.797573 14.016489 7.719787 7.567417 3.868491 4.462990 6.413300 2.466574 5.453943 4.617487 6.474153 5.689541 7.631426 2.824234 1.411819 2.459127 0.000000 1.826806 15.066335 8.705215 8.792821 4.352080 5.213235 7.416725 2.824769 6.365758 5.304817 7.430816 6.496851 8.708940 2.425162 2.427099 1.406602 1.408695 0.000000 10.697327 6.111497 1.414519 1.250391 6.659065 5.151551 3.196109 7.363742 4.511551 4.707895 2.464161 3.459612 3.247842 8.601063 7.103813 9.482571 8.133117 9.253571 0.000000 12.036901 4.622361 2.393650 2.440744 8.056174 6.533297 4.525707 8.782819 5.892910 5.989416 3.746844 4.646102 4.359475 9.977171 8.547623 10.853264 9.540598 10.635786 1.490027 0.000000 12.764912 4.097669 3.702460 2.892891 9.134653 7.636449 5.591994 9.774120 6.940515 7.143182 4.943689 5.842061 5.243608 11.014550 9.378766 11.811186 10.285489 11.459142 2.492499 1.419516 0.000000 12.732280 4.100074 2.757957 3.711715 8.510005 6.989692 5.078248 9.327020 6.429057 6.342146 4.190785 4.960218 4.981730 10.423374 9.271620 11.362890 10.304224 11.289212 2.548839 1.419376 2.456161 0.000000 14.066940 2.789556 4.848466 4.300785 10.454249 8.941416 6.873207 11.114998 8.249873 8.389669 6.186197 7.041822 6.456186 12.326643 10.747129 13.124489 11.637068 12.787754 3.797115 2.455059 1.408563 2.839531 0.000000 14.038040 2.789086 4.167848 4.891752 9.910893 8.393408 6.460125 10.722625 7.822627 7.715932 5.599726 6.325761 6.244241 11.799405 10.653983 12.721286 11.654475 12.635737 3.833852 2.453070 2.834833 1.409950 2.468732 0.000000 14.638253 1.819340 5.006505 5.100795 10.777146 9.249266 7.218169 11.519446 8.610284 8.614431 6.433387 7.222231 6.862407 12.660336 11.301619 13.519295 12.241853 13.307034 4.292267 2.803021 2.423476 2.426857 1.410380 1.410095 0.000000 6.599852 12.968050 6.228770 6.731584 1.108364 2.153559 4.028072 2.160312 2.611261 3.452710 4.808456 4.603928 5.009237 3.159440 2.962653 4.395608 4.251752 4.809073 7.007356 8.429880 9.444737 8.959625 10.785400 10.361680 11.173751 0.000000 6.615408 12.938828 6.196781 7.225035 1.108337 2.162796 4.420353 2.153012 3.169926 2.951230 4.810135 4.238472 5.644723 2.615375 3.452488 4.027001 4.617226 4.820171 7.235609 8.555829 9.728097 8.844511 10.995453 10.218534 11.191016 1.769059 0.000000 8.415054 11.101438 4.636358 5.045927 2.748815 2.172867 2.165190 4.013984 1.097698 3.430211 3.405458 3.903486 2.745739 5.254430 4.354761 6.464949 5.747387 6.646450 5.284301 6.644764 7.612917 7.221745 8.920607 8.587899 9.328165 2.341356 3.351296 0.000000 6.297406 11.039799 4.593521 5.669744 2.772899 2.181685 3.954837 2.876429 3.432698 1.095588 3.426249 2.172656 5.469263 3.544117 3.318744 4.429244 4.247129 4.708102 5.570328 6.785806 7.927691 7.074146 9.137809 8.404617 9.323994 3.825983 2.989672 4.339780 0.000000 8.334592 8.565350 2.609218 4.043207 4.748867 3.452220 3.451255 5.166295 3.899892 2.187730 2.163509 1.094412 4.725708 6.036420 5.243831 6.855585 6.160398 6.892029 3.574003 4.523454 5.709901 4.696597 6.801511 5.971842 6.888234 5.586862 5.048946 4.997552 2.523177 0.000000 11.279877 7.812408 2.729152 3.422650 5.888308 4.586122 2.177493 7.091420 3.374220 4.888732 2.800337 4.163267 1.105242 8.338563 7.232114 9.514617 8.549322 9.584350 3.085381 3.884190 4.845072 4.277464 5.915586 5.457705 6.152283 5.873296 6.287180 3.651672 5.964629 4.869511 0.000000 10.482478 8.327981 3.175387 2.602363 5.675724 4.441531 2.166289 6.648156 3.186661 4.875118 2.985588 4.289452 1.105847 8.016679 6.471071 9.048079 7.695570 8.884472 2.976745 4.093718 4.720772 4.988030 5.983791 6.197816 6.599389 5.543237 6.355789 3.349441 5.948892 5.069999 1.779458 0.000000 10.583287 9.504937 4.010599 4.238542 5.068326 4.080187 2.169186 6.316254 2.671269 4.875963 3.457667 4.632557 1.102782 7.592564 6.474289 8.784376 7.825619 8.861876 4.345479 5.417168 6.249105 5.989493 7.426339 7.208203 7.825316 4.748428 5.557965 2.410762 5.952247 5.582491 1.789386 1.789248 0.000000 4.964914 14.735477 8.051745 8.921307 2.761852 4.040140 6.510571 2.179499 5.274885 4.388281 6.681518 5.783159 7.824394 1.096744 3.433371 2.168750 3.920943 3.416149 9.025161 10.358750 11.481057 10.679860 12.760996 12.042233 12.992814 3.347176 2.359161 5.469184 3.843320 6.341897 8.521200 8.407136 7.791474 0.000000 4.966351 12.323149 5.919509 5.669390 2.771645 2.850213 4.390113 2.179962 3.503855 3.295469 4.648778 4.201448 5.508895 3.431544 1.095941 3.923746 2.168807 3.418883 6.278854 7.743209 8.497213 8.571217 9.884576 9.949235 10.516077 3.009617 3.821330 3.805448 3.456485 4.916812 6.467143 5.541116 5.711842 4.343501 0.000000 2.925539 16.171403 9.668280 10.201865 4.744812 5.888547 8.336400 3.461183 7.171404 5.983501 8.351014 7.305624 9.691783 2.187707 3.921663 1.093815 3.447769 2.176548 10.463201 11.806431 12.795525 12.252035 14.088500 13.595082 14.434485 5.266510 4.713434 7.414156 5.219766 7.670391 10.471785 10.082885 9.754594 2.506805 5.017514 0.000000 2.925410 14.013744 7.984038 7.527210 4.749065 5.145959 6.810893 3.459568 5.989328 5.238596 6.837207 6.134674 7.940301 3.918122 2.184653 3.446916 1.093911 2.177561 8.215887 9.597937 10.207079 10.469920 11.551621 11.786436 12.257506 5.054773 5.590126 6.285257 4.946849 6.547540 8.881394 7.853164 8.187740 5.014809 2.507021 4.346110 0.000000 12.391216 4.970192 4.052598 2.557478 9.033612 7.587594 5.592571 9.585211 6.864773 7.190519 5.082978 5.990381 5.210216 10.871812 9.054485 11.603869 9.902427 11.143147 2.668221 2.170839 1.094698 3.440549 2.180842 3.929346 3.425059 9.276717 9.731375 7.471458 7.985878 5.955477 5.015428 4.492504 6.174910 11.422704 8.111321 12.621346 9.729594 0.000000 12.342761 4.965750 2.391372 4.019594 7.895616 6.405558 4.659670 8.775564 5.932723 5.725134 3.714028 4.379621 4.745109 9.800767 8.869248 10.796303 9.948099 10.844003 2.770450 2.175752 3.443035 1.092821 3.932290 2.176765 3.423564 8.396200 8.119377 6.762688 6.428399 4.117364 4.011158 4.985499 5.712340 9.968378 8.259196 11.641879 10.221670 4.335894 0.000000 14.706878 2.917919 5.831557 4.973235 11.314107 9.818600 7.742275 11.923338 9.100990 9.298187 7.117326 7.976694 7.253316 13.159762 11.464754 13.908658 12.299431 13.491640 4.674461 3.451351 2.182811 3.932779 1.093336 3.454753 2.178944 11.608061 11.909589 9.728029 10.042022 7.744542 6.769277 6.667689 8.186923 13.644599 10.563877 14.889910 12.133394 2.529881 5.025570 0.000000 14.659447 2.915706 4.817147 5.857918 10.418176 8.926877 7.089008 11.273770 8.411208 8.207201 6.204183 6.839520 6.919591 12.280038 11.311812 13.233456 12.329719 13.238182 4.727910 3.449511 3.928199 2.183036 3.454315 1.093466 2.177870 10.908075 10.621930 9.186480 8.843227 6.428142 6.054566 7.004573 7.836789 12.441715 10.671529 14.059850 12.526224 5.022769 2.522799 4.349714 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5015819 0.0494597 0.0473992</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= 265 265 265 265 265 MxSgAt= 41 MxSgA2= 41.</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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= 18145 NPrTT= 91522 LenC2= 13475 LenP2D= 41462.</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= 298 RedAO= T EigKep= 5.04D-04 NBF= 298</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298</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= 265 265 265 265 265 MxSgAt= 41 MxSgA2= 41.</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">-1878.50816665308</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.53207781792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023911164843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.78561072412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.253532906204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1877.96280388084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.822806843284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.88864682135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.925842940514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.96295752199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074310700636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.96817499723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005217475240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.96845043352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000275436290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.96852392256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000073489046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.96853203045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008107888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.96852565958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006370875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.96853609787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010438287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.96853197285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004125015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.96853669575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004722901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.96853689044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000194689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.96853689168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.96853689180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.96853689174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000068</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">-1878.96853689</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.872919367645e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.673361494858e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.794143164535e+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=      288620 IEndB=      288620 NGot=   402653184 MDV=   402470307</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402470307 LenY=   402381062</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">4.05238053e-01 1.02141777e+00 1.28092068e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="41">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="41">17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027973681 -0.036475583 0.004936028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044006121 -0.004139458 0.009869593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004880927 0.010465810 0.010543905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028178432 -0.039291674 -0.049973257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004518037 0.014759682 -0.001471321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006359604 0.006021749 -0.004129588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001986804 -0.000731738 0.000338557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000566375 0.008545707 0.002562185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000066325 -0.001366035 0.001467296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003649229 -0.002567998 0.004823399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003480412 0.000731705 0.003273762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000077935 0.000013811 0.002547558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008844986 0.000073664 -0.011434048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000584688 0.002207614 0.001783720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004120857 0.000426537 -0.003809861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004762621 0.001782639 0.005713860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002767476 -0.004049668 -0.005444957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013135983 0.017560054 -0.002018088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031818016 0.027032550 0.038329901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008230238 -0.003608605 -0.006178055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002677906 -0.005708135 -0.006916303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004400169 0.008979432 0.007599528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000454574 -0.006113197 -0.005841851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001416799 0.005637677 0.005219251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020395300 0.001684446 -0.004873805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004271255 -0.001522767 0.001159531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002477440 -0.004035916 -0.000599328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002090978 0.002552153 -0.003539658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002940510 -0.001024469 0.002913021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002712035 -0.001123983 0.002377751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004260509 0.000991379 0.000838217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000953073 0.000305388 -0.000284794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003847919 0.002802215 -0.000793393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000088671 0.004142547 0.002387153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002415740 -0.000079614 -0.001858590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002595077 -0.001022593 0.001981053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000460217 -0.002697576 -0.001355358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000943681 0.000678899 0.000274846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000935842 -0.001594998 -0.001293372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001939621 -0.001115554 -0.000477273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001679815 0.000873903 0.001352786</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.049973257</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011034751</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">-1878.98673995081</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.98677559963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035648827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.98677565179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.98677569320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.98677574855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.98677575342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.98677575360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.98677575363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.98677575371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000079</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">-1878.98677575</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.871560798990e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.585102355670e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.750772023347e+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=      288620 IEndB=      288620 NGot=   402653184 MDV=   402470307</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402470307 LenY=   402381062</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="298">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298</array>
                     <array dataType="xsd:string" dictRef="x:label" size="298">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="298">-100.717637 -100.701339 -18.820923 -18.772717 -10.044372 -9.988480 -9.971066 -9.968222 -9.945910 -9.938500 -9.938326 -9.937858 -9.937163 -9.929412 -9.927672 -9.924349 -9.923043 -9.922143 -9.919698 -9.917162 -9.916871 -9.916669 -9.912567 -9.912271 -9.896974 -9.196647 -9.180359 -7.022395 -7.008817 -7.008200 -7.006072 -6.992420 -6.992091 -1.021312 -0.948906 -0.828441 -0.810986 -0.794930 -0.781692 -0.766484 -0.727044 -0.709578 -0.707745 -0.702372 -0.691380 -0.676486 -0.635021 -0.626115 -0.593432 -0.581696 -0.566133 -0.557629 -0.552470 -0.533773 -0.512639 -0.496411 -0.464382 -0.451626 -0.446831 -0.440674 -0.435612 -0.427127 -0.420331 -0.416012 -0.411452 -0.405124 -0.400811 -0.396066 -0.390824 -0.384727 -0.378032 -0.373648 -0.367802 -0.362029 -0.357099 -0.353692 -0.345788 -0.344273 -0.334254 -0.331658 -0.321654 -0.319798 -0.308898 -0.304524 -0.302097 -0.284520 -0.282194 -0.275891 -0.267516 -0.256921 -0.245132 -0.240980 -0.240198 -0.230635 -0.223505 -0.212764 -0.102715 -0.066334 -0.055162 -0.049477 -0.044169 -0.041583 -0.026872 -0.013995 -0.013353 0.054430 0.076500 0.080471 0.085648 0.088723 0.091895 0.096524 0.105389 0.110654 0.127566 0.130474 0.134017 0.136039 0.138150 0.140224 0.143250 0.145858 0.153656 0.155428 0.161545 0.162249 0.167373 0.175346 0.175737 0.185974 0.192686 0.203270 0.204340 0.210125 0.212769 0.225648 0.243213 0.246825 0.250601 0.257521 0.266480 0.267620 0.269826 0.278708 0.282950 0.286458 0.289968 0.298408 0.306440 0.308472 0.309603 0.314521 0.317854 0.329320 0.332398 0.336003 0.339439 0.344630 0.348266 0.353268 0.359851 0.361579 0.365939 0.367160 0.370555 0.375706 0.378110 0.381826 0.383439 0.389095 0.392904 0.398661 0.400450 0.401296 0.403909 0.411295 0.415834 0.422356 0.423299 0.435214 0.439965 0.444010 0.449178 0.463532 0.467384 0.473649 0.485769 0.498709 0.500785 0.503226 0.511153 0.519216 0.523307 0.538448 0.549117 0.555385 0.595671 0.596986 0.604002 0.611757 0.617566 0.623658 0.626696 0.630951 0.648548 0.649883 0.674417 0.675919 0.678675 0.689287 0.695909 0.707917 0.718990 0.728568 0.733269 0.746905 0.752576 0.760958 0.788070 0.797816 0.810460 0.836063 0.846855 0.854893 0.877981 0.885418 0.899701 0.910715 0.917360 0.934672 0.939221 0.951082 0.960326 0.964641 0.973824 0.984558 0.996470 1.008392 1.018710 1.030148 1.039332 1.042206 1.057151 1.073109 1.087785 1.102125 1.134155 1.146475 1.165305 1.167168 1.177797 1.198574 1.222608 1.229802 1.257708 1.307844 1.333162 1.357856 1.371471 1.382445 1.440128 1.450387 1.458580 1.719413 1.778764 5.860465 5.876445 5.892410 5.895214 5.907057 5.912047 8.792958 8.801818 22.238796 22.279787 22.353492 22.448372 22.509972 22.533843 22.543913 22.552227 22.562266 22.584570 22.620282 22.627302 22.638154 22.653445 22.675092 22.678701 22.697123 22.717113 22.749468 22.766667 22.788617 41.536875 41.559437 217.694555 217.702554</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="298">137.016876 137.016905 29.115003 29.116590 15.956390 15.956665 15.955789 15.956673 15.953637 15.954380 15.954740 15.954594 15.954563 15.954880 15.955825 15.955497 15.954808 15.954804 15.954854 15.954524 15.954075 15.955743 15.953736 15.954506 15.955472 21.398090 21.398074 20.479059 20.497400 20.497759 20.479131 20.497490 20.497510 2.494485 2.800226 1.865080 1.819025 1.611965 2.213292 2.149940 1.768319 1.646953 1.708642 1.837943 1.613769 1.929106 1.696264 1.668348 1.847810 1.511442 1.459200 1.449219 1.677492 1.549593 1.372827 1.413726 1.299144 1.780379 1.345342 1.310490 1.566733 1.591335 1.429603 1.461031 1.586133 1.247797 1.419262 1.650481 1.195431 1.248313 1.453806 1.295900 1.153522 1.359594 1.627199 1.338360 1.463712 1.480477 1.455646 1.542882 1.481376 1.411054 1.512496 1.587839 1.736730 1.793491 2.382784 2.222856 2.376064 1.191396 2.314086 1.193592 1.757923 1.233775 1.588721 1.522937 1.866379 1.402847 1.340997 1.537097 1.514576 1.490890 2.677132 2.372841 2.265261 2.249187 1.625943 1.680743 1.832416 1.126582 1.293184 1.242684 1.283658 1.508359 1.322649 1.384360 1.279467 1.298653 1.515164 1.287854 1.342922 1.106300 1.327794 1.370306 1.416766 1.317246 1.169412 1.324143 1.169589 1.463216 1.209336 1.156456 1.120852 1.214204 1.976654 1.102518 1.372820 1.386221 1.334288 1.430576 1.706778 1.326059 1.642258 1.476574 1.547173 1.409831 1.480204 1.420164 1.474744 1.674366 1.349859 1.604479 1.496600 1.884857 1.672041 1.982140 1.600081 1.838925 1.826857 1.697758 1.660388 1.904396 1.852974 1.744686 1.636107 1.655410 1.582407 1.700262 1.957786 2.035576 1.775441 1.940155 1.920643 2.102974 2.346274 1.706791 2.182434 2.021350 1.971137 2.052272 1.727952 1.911298 1.881307 2.085670 1.818379 1.915718 1.799898 2.392400 2.273025 2.276145 2.403239 2.118375 2.342978 2.031009 2.108145 2.120857 3.262873 2.242148 2.399773 3.306507 2.687143 2.995546 2.695720 2.969747 2.406777 2.240580 2.828433 2.367907 2.576873 3.180090 2.305588 2.394894 2.493714 2.598448 2.534305 2.568380 2.544663 2.614357 2.929741 2.421311 2.242432 2.416020 2.700175 2.753862 2.665192 2.786541 2.776081 2.952783 2.937478 2.930923 2.986895 2.982130 3.056163 2.953991 2.929695 2.984466 2.902663 3.001121 2.837117 3.093077 2.988437 2.993523 3.142279 3.128746 3.365023 3.151230 2.733712 2.811305 2.654598 2.612420 2.668108 2.679263 2.968198 2.799129 2.953401 2.656331 2.851435 2.826610 2.809094 2.829190 2.973712 2.983409 2.948210 5.132990 5.468368 16.518647 16.519512 16.514540 16.580547 16.515860 16.580522 34.860226 34.856176 57.409687 57.408170 57.405334 57.408011 57.409804 57.410367 57.407072 57.402547 57.408328 57.409520 57.400861 57.398644 57.391842 57.396319 57.395839 57.390341 57.391145 57.397580 57.382292 57.381986 57.385054 105.845848 105.838583 561.920155 561.911143</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.871560798990D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7697.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Dec  3 11:57:21 2017</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="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">Cl Cl O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.016613 0.005218 -0.324346 -0.190523 -0.754663 0.563700 0.364141 0.550858 -0.662235 -0.378418 0.251504 -0.371599 -0.847577 -0.458537 -0.363927 -0.201897 -0.211144 -0.165206 0.134547 0.246812 -0.332984 -0.317769 -0.211350 -0.203092 -0.142696 0.231034 0.226621 0.251321 0.249174 0.255190 0.233597 0.274829 0.231133 0.243820 0.253295 0.254016 0.255018 0.272469 0.282898 0.262230 0.261152</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="91">-9.98848 -9.97107 -9.96822 -9.94591 -9.93850 -9.93833 -9.93786 -9.93716 -9.92941 -9.92767 -9.92435 -9.92304 -9.92214 -9.91970 -9.91716 -9.91687 -9.91667 -9.91257 -9.91227 -9.89697 -9.19665 -9.18036 -7.02240 -7.00882 -7.00820 -7.00607 -6.99242 -6.99209 -1.02131 -0.94891 -0.82844 -0.81099 -0.79493 -0.78169 -0.76648 -0.72704 -0.70958 -0.70775 -0.70237 -0.69138 -0.67649 -0.63502 -0.62611 -0.59343 -0.58170 -0.56613 -0.55763 -0.55247 -0.53377 -0.51264 -0.49641 -0.46438 -0.45163 -0.44683 -0.44067 -0.43561 -0.42713 -0.42033 -0.41601 -0.41145 -0.40512 -0.40081 -0.39607 -0.39082 -0.38473 -0.37803 -0.37365 -0.36780 -0.36203 -0.35710 -0.35369 -0.34579 -0.34427 -0.33425 -0.33166 -0.32165 -0.31980 -0.30890 -0.30452 -0.30210 -0.28452 -0.28219 -0.27589 -0.26752 -0.25692 -0.24513 -0.24098 -0.24020 -0.23064 -0.22351 -0.21276</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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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  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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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">25  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="298">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="298">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="298">0.74383 1.22403 0.97453 1.01050 1.08701 0.92831 1.79401 1.79128 1.80229 0.22818 0.22827 0.22771 0.81002 0.77654 0.91352 0.80528 0.74777 0.96901 0.74384 1.22401 0.97467 1.01028 1.08975 0.92817 1.78266 1.80261 1.80217 0.22881 0.22753 0.22750 0.66832 0.91930 0.91443 0.57515 0.96589 0.95396 1.13233 0.85934 0.94115 0.91631 1.04206 1.17976 1.21475 0.25695 0.39104 0.39540 1.13253 0.85913 0.97617 0.86002 1.24634 1.07924 1.04966 0.37266 0.34630 0.29605 1.17421 0.81411 0.71846 0.73489 0.86533 0.89122 0.93984 0.10904 0.16636 0.30094 1.17441 0.81398 0.75551 0.39437 0.89274 0.80527 0.88052 -0.11761 0.07870 -0.21065 1.17439 0.81390 0.75594 0.39469 0.91673 0.79884 0.86636 -0.10172 0.09615 -0.06405 1.17441 0.81401 0.75595 0.39236 0.86263 0.88918 0.82436 -0.03702 -0.19059 -0.00245 1.17437 0.81394 0.74783 0.58869 0.90898 0.81723 0.89207 0.18616 0.25974 0.24756 1.17437 0.81403 0.74941 0.56258 0.91778 0.80990 0.89160 0.08464 0.19494 0.17657 1.17443 0.81387 0.76674 0.37128 0.72450 0.87131 0.93826 -0.04349 0.13401 -0.00041 1.17436 0.81405 0.75210 0.54763 0.92049 0.81189 0.89255 0.05456 0.22814 0.16420 1.17417 0.81428 0.72148 0.73918 0.91596 0.92958 0.89436 0.20904 0.22464 0.19895 1.17440 0.81405 0.75216 0.55903 0.86565 0.91304 0.83234 0.12162 0.20613 0.20318 1.17439 0.81402 0.75234 0.55924 0.88544 0.89569 0.83159 0.18251 0.03882 0.23251 1.17438 0.81409 0.75285 0.52316 0.89269 0.88292 0.84092 0.18679 -0.04951 0.18670 1.17438 0.81409 0.75349 0.52461 0.85672 0.93183 0.82807 0.01564 0.17231 0.13884 1.17451 0.81399 0.75056 0.65254 0.82775 0.82525 0.87671 0.05817 -0.00191 0.13910 1.17463 0.81383 0.80535 0.24750 0.90249 0.75489 0.78651 0.10249 0.14868 0.12209 1.17433 0.81393 0.75257 0.46968 0.88048 0.86151 0.87403 -0.06772 0.02636 -0.03587 1.17441 0.81401 0.75668 0.55942 0.91326 0.82822 0.86132 0.05138 0.17494 0.19236 1.17441 0.81399 0.75641 0.56692 0.91954 0.83526 0.84755 0.05301 0.20053 0.15626 1.17437 0.81409 0.75336 0.52708 0.92051 0.84712 0.85182 0.04094 0.17507 0.10452 1.17438 0.81408 0.75350 0.51913 0.91075 0.83899 0.86880 0.00188 0.14107 0.17586 1.17454 0.81396 0.75663 0.63297 0.75794 0.87604 0.88769 -0.02902 0.12909 0.09822 0.51026 0.25714 0.51019 0.26086 0.51613 0.24364 0.51439 0.23675 0.51185 0.23733 0.50745 0.25918 0.50458 0.22659 0.51146 0.26223 0.51546 0.24636 0.51357 0.23370 0.51183 0.23360 0.51155 0.23292 0.50908 0.21504 0.51041 0.20913 0.51060 0.22654 0.51065 0.22820</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="41">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="41">Cl Cl O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="41">-0.062093 -0.039059 -0.329086 -0.218106 -0.714396 0.532756 0.348777 0.517168 -0.636572 -0.375814 0.249488 -0.359975 -0.821634 -0.441594 -0.366532 -0.204992 -0.209986 -0.116671 0.141536 0.250700 -0.325995 -0.323866 -0.208881 -0.198436 -0.098057 0.232600 0.228950 0.240231 0.248854 0.250820 0.233376 0.268830 0.226305 0.238178 0.252732 0.254573 0.255528 0.275879 0.280457 0.262858 0.261151</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">3.63635211e-01 1.18099507e+00 6.89112393e-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">0.9243 3.0018 0.1752</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1457</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-175.3372 -156.8527 -152.8414</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-13.6102 -1.6364 2.5786</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-13.6601 4.8244 8.8357 -13.6102 -1.6364 2.5786</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">42.9487 77.1818 -35.0946 19.1481 124.6685 -12.0132 1.9324 35.8413 -32.7255 1.0224</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-26753.0161 -1975.8694 -1046.9801 -959.2036 225.1749 -360.8961 184.6891 524.0872 158.9673 -4474.5547 -4118.6926 -480.6592 380.0543 185.0440 -124.6363</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">-1878.9867758</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.312E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.89E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-10.1559677,3.5868321,6.5691356,-10.1188439,-1.2166436,1.917132</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H16Cl2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3636352 1.1809951 0.0689112</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-7.6377327"
                        y3="-2.87333512"
                        z3="0.97306074">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000000994 -0.000001715 0.000001340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000000957 -0.000000412 -0.000003557</array>
                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000003203 0.000005734 -0.000001516</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000015193 0.000004813 -0.000001985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000000800 0.000006865 0.000003263</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000007173 -0.000002230 0.000004510</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000001313 -0.000005344 -0.000000100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000037548 0.000000360 0.000004979</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000006078 -0.000001881 -0.000000149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000003472 -0.000000893 0.000006510</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001038 -0.000001924 0.000002511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000002501 -0.000003837 0.000000276</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000004100 0.000000660 -0.000000076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000005506 0.000004093 -0.000001523</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000003775 -0.000000475 0.000003529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000038977 0.000032190 0.000028685</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000020099 -0.000004295 0.000000837</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000005503 0.000002036 -0.000003698</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002001 -0.000001478 -0.000003694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000006971 -0.000001936 -0.000000472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000031 0.000000076 0.000001874</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000185 0.000001548 0.000001237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000232 0.000000885 0.000001158</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000301 -0.000000020 -0.000000306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000766 -0.000000305 -0.000000512</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000233 0.000000920 -0.000000001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000640 0.000001201 -0.000000689</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000738 -0.000000260 -0.000000916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000000902 -0.000000289 0.000001952</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000000310 0.000001124 0.000000664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000000341 -0.000001174 0.000002100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000001484 -0.000000149 0.000000538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000000310 0.000000262 -0.000001827</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000001401 -0.000000059 -0.000000334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000000216 -0.000000150 -0.000003499</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000001307 -0.000001073 -0.000001269</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="8.59887471"
                        y3="-0.88288191"
                        z3="0.60616627"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.98441737"
                        y3="0.58452317"
                        z3="0.2647573"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.04253434"
                        y3="-0.9549491"
                        z3="-1.50597957"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.66717648"
                        y3="1.75240252"
                        z3="-0.03418872"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.18156257"
                        y3="1.39853371"
                        z3="0.01289943"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.08404754"
                        y3="1.55733906"
                        z3="-0.99860649"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.62419366"
                        y3="0.59375697"
                        z3="0.24162434"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.30826924"
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                        z3="-1.01546149"/>
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                        id="a10"
                        x3="-1.63907116"
                        y3="0.67516268"
                        z3="1.10569901"/>
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                        id="a11"
                        x3="0.57545169"
                        y3="0.82703322"
                        z3="0.10988306"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.26005923"
                        y3="0.39195635"
                        z3="1.15599759"/>
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                        id="a13"
                        x3="0.99292156"
                        y3="2.02949564"
                        z3="-2.1141829"/>
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                        id="a14"
                        x3="-5.72400451"
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                        z3="1.11924874"/>
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                        x3="-4.46041774"
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                        x3="-6.64702656"
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                        x3="-6.45412303"
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                        z3="-1.03088339"/>
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                        x3="-3.87328217"
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                        x3="-1.71729013"
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                        id="a29"
                        x3="-2.29649915"
                        y3="0.32818716"
                        z3="1.91050278"/>
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                        id="a30"
                        x3="0.17726742"
                        y3="-0.16189059"
                        z3="1.99250053"/>
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                        id="a31"
                        x3="1.93084731"
                        y3="2.45931287"
                        z3="-1.71780814"/>
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                        id="a32"
                        x3="1.27262466"
                        y3="1.18496211"
                        z3="-2.77101435"/>
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                        id="a33"
                        x3="0.49509176"
                        y3="2.79594786"
                        z3="-2.7313095"/>
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                        id="a34"
                        x3="-5.86875402"
                        y3="1.71855787"
                        z3="1.63306527"/>
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                        id="a35"
                        x3="-3.60878121"
                        y3="-0.81545774"
                        z3="-1.07567849"/>
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                        id="a36"
                        x3="-7.49302205"
                        y3="-0.149169"
                        z3="2.02982868"/>
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                        id="a37"
                        x3="-5.23848955"
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                        id="a38"
                        x3="4.39259739"
                        y3="-1.90882887"
                        z3="-1.83462761"/>
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                        id="a39"
                        x3="4.07072212"
                        y3="1.01414268"
                        z3="1.35168821"/>
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                        id="a40"
                        x3="6.86510416"
                        y3="-2.16125879"
                        z3="-1.36209266"/>
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                        id="a41"
                        x3="6.53526216"
                        y3="0.77165236"
                        z3="1.83309895"/>
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               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">355.1294999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H16Cl2O2/c1-14-12-16(13-15-2-7-18(22)8-3-15)4-11-20(14)25-21(24)17-5-9-19(23)10-6-17/h2-12H,13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,10,21,22,16,17,23,24,12,9,5,7,8,6,20,18,25,11,19,1,2,4,3/E:(2,3)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:41ClClOO1CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s6s7;s6;s3s7;s10s11;s7;s8;s8;s14;s15;s1s16s17;s3s4;s19;s20;s20;s21;s22;s2s23s24;s5;s5;s9;s10;s12;s13;s13;s13;s14;s15;s16;s17;s21;s22;s23;s24;/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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000223518</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">117</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H16Cl2O2)]</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>
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                        x3="8.59887"
                        y3="-0.88288"
                        z3="0.60617"/>
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                        id="a3"
                        x3="1.98442"
                        y3="0.58452"
                        z3="0.26476"/>
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                        id="a4"
                        x3="2.04253"
                        y3="-0.95495"
                        z3="-1.50598"/>
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                        id="a5"
                        x3="-3.66718"
                        y3="1.7524"
                        z3="-0.03419"/>
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                        id="a6"
                        x3="-2.18156"
                        y3="1.39853"
                        z3="0.0129"/>
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                        id="a7"
                        x3="0.08405"
                        y3="1.55734"
                        z3="-0.99861"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-4.62419"
                        y3="0.59376"
                        z3="0.24162"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.30827"
                        y3="1.8267"
                        z3="-1.01546"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.63907"
                        y3="0.67516"
                        z3="1.1057"/>
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                        id="a11"
                        x3="0.57545"
                        y3="0.82703"
                        z3="0.10988"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.26006"
                        y3="0.39196"
                        z3="1.1560"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.99292"
                        y3="2.0295"
                        z3="-2.11418"/>
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                        id="a14"
                        x3="-5.72401"
                        y3="0.76049"
                        z3="1.11925"/>
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                        id="a15"
                        x3="-4.46042"
                        y3="-0.65972"
                        z3="-0.40371"/>
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                        id="a16"
                        x3="-6.64703"
                        y3="-0.28586"
                        z3="1.3501"/>
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                        id="a17"
                        x3="-5.37016"
                        y3="-1.71766"
                        z3="-0.18837"/>
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                        id="a18"
                        x3="-6.45412"
                        y3="-1.51147"
                        z3="0.68737"/>
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                        id="a19"
                        x3="2.63301"
                        y3="-0.32895"
                        z3="-0.59882"/>
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                        id="a20"
                        x3="4.0832"
                        y3="-0.43315"
                        z3="-0.27284"/>
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                        id="a21"
                        x3="4.87276"
                        y3="-1.33005"
                        z3="-1.03912"/>
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                        id="a22"
                        x3="4.68428"
                        y3="0.32598"
                        z3="0.76497"/>
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                        id="a23"
                        x3="6.24941"
                        y3="-1.47255"
                        z3="-0.77729"/>
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                        id="a24"
                        x3="6.0614"
                        y3="0.19199"
                        z3="1.03615"/>
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                        id="a25"
                        x3="6.82164"
                        y3="-0.70636"
                        z3="0.25938"/>
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                        x3="-3.89546"
                        y3="2.18014"
                        z3="-1.03088"/>
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                        x3="-3.87328"
                        y3="2.55955"
                        z3="0.69687"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.71729"
                        y3="2.3913"
                        z3="-1.86332"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.2965"
                        y3="0.32819"
                        z3="1.9105"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.17727"
                        y3="-0.16189"
                        z3="1.9925"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.93085"
                        y3="2.45931"
                        z3="-1.71781"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.27263"
                        y3="1.18496"
                        z3="-2.77101"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.49509"
                        y3="2.79595"
                        z3="-2.73131"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.86875"
                        y3="1.71856"
                        z3="1.63307"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.60878"
                        y3="-0.81546"
                        z3="-1.07568"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-7.49302"
                        y3="-0.14917"
                        z3="2.02983"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.23849"
                        y3="-2.68099"
                        z3="-0.68967"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.3926"
                        y3="-1.90883"
                        z3="-1.83463"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.07072"
                        y3="1.01414"
                        z3="1.35169"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.8651"
                        y3="-2.16126"
                        z3="-1.36209"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.53526"
                        y3="0.77165"
                        z3="1.8331"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
               </bondArray>
               <formula concise="C21H16Cl2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">355.1294999999997</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/C21H16Cl2O2/c1-14-12-16(13-15-2-7-18(22)8-3-15)4-11-20(14)25-21(24)17-5-9-19(23)10-6-17/h2-12H,13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,10,21,22,16,17,23,24,12,9,5,7,8,6,20,18,25,11,19,1,2,4,3/E:(2,3)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:41ClClOO1CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s6s7;s6;s3s7;s10s11;s7;s8;s8;s14;s15;s1s16s17;s3s4;s19;s20;s20;s21;s22;s2s23s24;s5;s5;s9;s10;s12;s13;s13;s13;s14;s15;s16;s17;s21;s22;s23;s24;/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-1474.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=000223518-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">000223518</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">34.9688527 34.9688527 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="41">3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="41">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000138 0.000045 0.090892 0.026925</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.634964e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2083.7827034814</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">298</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">688</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">298</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">96</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">96</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">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">41</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="Cl"
                                 id="a1"
                                 x3="-7.637733"
                                 y3="-2.873335"
                                 z3="0.973061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="8.598875"
                                 y3="-0.882882"
                                 z3="0.606166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.984417"
                                 y3="0.584523"
                                 z3="0.264757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.042534"
                                 y3="-0.954949"
                                 z3="-1.50598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.667176"
                                 y3="1.752403"
                                 z3="-0.034189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.181563"
                                 y3="1.398534"
                                 z3="0.012899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.084048"
                                 y3="1.557339"
                                 z3="-0.998606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.624194"
                                 y3="0.593757"
                                 z3="0.241624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.308269"
                                 y3="1.826703"
                                 z3="-1.015461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.639071"
                                 y3="0.675163"
                                 z3="1.105699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.575452"
                                 y3="0.827033"
                                 z3="0.109883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.260059"
                                 y3="0.391956"
                                 z3="1.155998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.992922"
                                 y3="2.029496"
                                 z3="-2.114183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.724005"
                                 y3="0.760493"
                                 z3="1.119249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.460418"
                                 y3="-0.659716"
                                 z3="-0.403707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.647027"
                                 y3="-0.285861"
                                 z3="1.350095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.370156"
                                 y3="-1.717657"
                                 z3="-0.188368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.454123"
                                 y3="-1.511471"
                                 z3="0.687374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.633007"
                                 y3="-0.32895"
                                 z3="-0.598817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.0832"
                                 y3="-0.433154"
                                 z3="-0.272835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.872757"
                                 y3="-1.330051"
                                 z3="-1.039124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.684282"
                                 y3="0.325982"
                                 z3="0.764972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.249415"
                                 y3="-1.472551"
                                 z3="-0.777291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.061404"
                                 y3="0.191994"
                                 z3="1.036154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.821635"
                                 y3="-0.706362"
                                 z3="0.259383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.895455"
                                 y3="2.18014"
                                 z3="-1.030883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.873282"
                                 y3="2.559551"
                                 z3="0.696868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.71729"
                                 y3="2.391303"
                                 z3="-1.863323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.296499"
                                 y3="0.328187"
                                 z3="1.910503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.177267"
                                 y3="-0.161891"
                                 z3="1.992501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.930847"
                                 y3="2.459313"
                                 z3="-1.717808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.272625"
                                 y3="1.184962"
                                 z3="-2.771014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.495092"
                                 y3="2.795948"
                                 z3="-2.731309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.868754"
                                 y3="1.718558"
                                 z3="1.633065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.608781"
                                 y3="-0.815458"
                                 z3="-1.075678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.493022"
                                 y3="-0.149169"
                                 z3="2.029829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.23849"
                                 y3="-2.680987"
                                 z3="-0.689665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.392597"
                                 y3="-1.908829"
                                 z3="-1.834628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.070722"
                                 y3="1.014143"
                                 z3="1.351688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.865104"
                                 y3="-2.161259"
                                 z3="-1.362093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.535262"
                                 y3="0.771652"
                                 z3="1.833099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                        </bondArray>
                        <formula concise="C21H16Cl2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">355.1294999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H16Cl2O2/c1-14-12-16(13-15-2-7-18(22)8-3-15)4-11-20(14)25-21(24)17-5-9-19(23)10-6-17/h2-12H,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,10,21,22,16,17,23,24,12,9,5,7,8,6,20,18,25,11,19,1,2,4,3/E:(2,3)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:41ClClOO1CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s6s7;s6;s3s7;s10s11;s7;s8;s8;s14;s15;s1s16s17;s3s4;s19;s20;s20;s21;s22;s2s23s24;s5;s5;s9;s10;s12;s13;s13;s13;s14;s15;s16;s17;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="861">0.000000 16.362272 0.000000 10.249110 6.783870 0.000000 10.175137 6.888538 2.347096 0.000000 6.178780 12.562276 5.778738 6.488198 0.000000 6.995753 11.035156 4.252227 5.068419 1.527903 0.000000 9.118347 9.001792 2.480697 3.225630 3.878122 2.486233 0.000000 4.651574 13.310256 6.608658 7.063843 1.527880 2.581943 4.963286 0.000000 8.130602 10.398222 3.744830 4.382474 2.555946 1.415449 1.418234 3.754434 0.000000 6.970895 10.367863 3.720896 4.799203 2.563786 1.418371 2.859278 3.108732 2.436143 0.000000 9.049542 8.218602 1.438047 2.817588 4.344762 2.817295 1.415476 5.206543 2.411254 2.432864 0.000000 8.070047 8.967064 2.422615 3.768583 3.856917 2.451949 2.473630 4.463460 2.805794 1.408691 1.407738 0.000000 10.395048 8.586779 2.954719 3.221569 5.110741 3.872976 1.514429 6.258048 2.558084 4.373699 2.562551 3.865952 0.000000 4.109554 14.425978 7.757634 8.375780 2.558290 3.765634 6.233278 1.416902 5.019215 4.085848 6.380157 5.476484 7.561915 0.000000 4.109858 13.100182 6.597793 6.602314 2.565949 3.098892 5.091307 1.419320 4.061104 3.467017 5.275811 4.602359 6.316368 2.435783 0.000000 2.796189 15.275712 8.742846 9.171331 3.866558 4.956375 7.363501 2.468661 6.209760 5.105186 7.412210 6.425766 8.702351 1.414255 2.827870 0.000000 2.797573 14.016489 7.719786 7.567417 3.868492 4.462990 6.413301 2.466574 5.453943 4.617488 6.474153 5.689541 7.631427 2.824234 1.411819 2.459127 0.000000 1.826807 15.066336 8.705214 8.792821 4.352080 5.213235 7.416725 2.824769 6.365757 5.304818 7.430816 6.496851 8.708941 2.425162 2.427098 1.406603 1.408695 0.000000 10.697327 6.111498 1.414518 1.250391 6.659065 5.151551 3.196108 7.363742 4.511551 4.707894 2.464160 3.459612 3.247842 8.601063 7.103813 9.482571 8.133117 9.253571 0.000000 12.036902 4.622361 2.393650 2.440745 8.056174 6.533298 4.525707 8.782820 5.892910 5.989416 3.746844 4.646103 4.359475 9.977172 8.547623 10.853265 9.540599 10.635786 1.490028 0.000000 12.764912 4.097669 3.702460 2.892891 9.134652 7.636449 5.591994 9.774120 6.940514 7.143182 4.943689 5.842060 5.243608 11.014550 9.378766 11.811186 10.285489 11.459141 2.492499 1.419515 0.000000 12.732281 4.100074 2.757957 3.711717 8.510005 6.989693 5.078248 9.327021 6.429057 6.342146 4.190785 4.960218 4.981730 10.423375 9.271621 11.362891 10.304224 11.289213 2.548840 1.419377 2.456162 0.000000 14.066940 2.789556 4.848466 4.300784 10.454248 8.941416 6.873206 11.114998 8.249872 8.389669 6.186196 7.041821 6.456186 12.326643 10.747129 13.124489 11.637067 12.787753 3.797115 2.455058 1.408563 2.839531 0.000000 14.038040 2.789087 4.167848 4.891752 9.910892 8.393408 6.460124 10.722625 7.822626 7.715932 5.599725 6.325760 6.244241 11.799405 10.653983 12.721286 11.654475 12.635737 3.833852 2.453070 2.834834 1.409949 2.468733 0.000000 14.638252 1.819340 5.006505 5.100795 10.777146 9.249266 7.218169 11.519446 8.610284 8.614430 6.433386 7.222230 6.862407 12.660336 11.301619 13.519295 12.241853 13.307033 4.292266 2.803021 2.423476 2.426856 1.410381 1.410095 0.000000 6.599852 12.968050 6.228770 6.731583 1.108363 2.153559 4.028072 2.160311 2.611262 3.452710 4.808457 4.603928 5.009238 3.159440 2.962653 4.395608 4.251752 4.809073 7.007355 8.429880 9.444737 8.959625 10.785400 10.361680 11.173750 0.000000 6.615408 12.938828 6.196781 7.225035 1.108337 2.162796 4.420353 2.153012 3.169926 2.951230 4.810136 4.238472 5.644724 2.615376 3.452488 4.027001 4.617227 4.820171 7.235609 8.555829 9.728097 8.844511 10.995453 10.218534 11.191016 1.769058 0.000000 8.415054 11.101438 4.636358 5.045926 2.748814 2.172866 2.165191 4.013984 1.097698 3.430211 3.405459 3.903487 2.745739 5.254431 4.354761 6.464949 5.747387 6.646449 5.284301 6.644764 7.612917 7.221746 8.920607 8.587899 9.328164 2.341356 3.351296 0.000000 6.297406 11.039799 4.593520 5.669744 2.772900 2.181686 3.954837 2.876430 3.432698 1.095588 3.426249 2.172656 5.469263 3.544117 3.318745 4.429244 4.247129 4.708102 5.570327 6.785806 7.927691 7.074147 9.137808 8.404616 9.323994 3.825982 2.989672 4.339780 0.000000 8.334591 8.565351 2.609219 4.043208 4.748867 3.452221 3.451255 5.166295 3.899892 2.187730 2.163509 1.094412 4.725709 6.036421 5.243831 6.855585 6.160398 6.892028 3.574003 4.523455 5.709901 4.696598 6.801512 5.971842 6.888234 5.586862 5.048946 4.997552 2.523176 0.000000 11.279877 7.812408 2.729152 3.422650 5.888307 4.586122 2.177493 7.091420 3.374220 4.888732 2.800337 4.163267 1.105242 8.338563 7.232114 9.514617 8.549322 9.584349 3.085382 3.884190 4.845072 4.277464 5.915586 5.457705 6.152283 5.873295 6.287179 3.651671 5.964628 4.869512 0.000000 10.482478 8.327981 3.175387 2.602362 5.675723 4.441531 2.166289 6.648157 3.186662 4.875118 2.985587 4.289452 1.105847 8.016680 6.471071 9.048080 7.695570 8.884471 2.976745 4.093718 4.720772 4.988030 5.983790 6.197816 6.599388 5.543238 6.355789 3.349441 5.948892 5.070000 1.779458 0.000000 10.583287 9.504937 4.010599 4.238542 5.068325 4.080187 2.169186 6.316254 2.671270 4.875963 3.457666 4.632557 1.102782 7.592565 6.474289 8.784376 7.825619 8.861876 4.345479 5.417168 6.249105 5.989493 7.426338 7.208202 7.825315 4.748428 5.557965 2.410762 5.952247 5.582491 1.789385 1.789248 0.000000 4.964914 14.735478 8.051745 8.921307 2.761852 4.040140 6.510571 2.179499 5.274885 4.388281 6.681519 5.783159 7.824394 1.096744 3.433371 2.168750 3.920943 3.416149 9.025161 10.358750 11.481057 10.679861 12.760996 12.042233 12.992814 3.347176 2.359161 5.469184 3.843320 6.341897 8.521200 8.407136 7.791474 0.000000 4.966351 12.323149 5.919508 5.669390 2.771646 2.850213 4.390113 2.179962 3.503854 3.295469 4.648778 4.201448 5.508895 3.431545 1.095941 3.923746 2.168807 3.418882 6.278854 7.743209 8.497213 8.571218 9.884576 9.949235 10.516077 3.009617 3.821330 3.805449 3.456484 4.916811 6.467143 5.541116 5.711842 4.343501 0.000000 2.925539 16.171404 9.668280 10.201865 4.744812 5.888547 8.336401 3.461183 7.171404 5.983501 8.351014 7.305625 9.691783 2.187707 3.921663 1.093815 3.447769 2.176548 10.463200 11.806432 12.795524 12.252035 14.088500 13.595082 14.434485 5.266510 4.713435 7.414156 5.219766 7.670390 10.471784 10.082885 9.754595 2.506805 5.017514 0.000000 2.925410 14.013744 7.984038 7.527210 4.749066 5.145959 6.810893 3.459567 5.989328 5.238596 6.837207 6.134674 7.940302 3.918122 2.184652 3.446915 1.093910 2.177560 8.215887 9.597938 10.207079 10.469921 11.551621 11.786436 12.257506 5.054773 5.590126 6.285256 4.946849 6.547540 8.881394 7.853165 8.187740 5.014808 2.507021 4.346109 0.000000 12.391216 4.970193 4.052598 2.557478 9.033612 7.587594 5.592571 9.585211 6.864773 7.190519 5.082977 5.990381 5.210215 10.871812 9.054485 11.603869 9.902427 11.143147 2.668221 2.170839 1.094698 3.440549 2.180842 3.929346 3.425060 9.276717 9.731374 7.471458 7.985878 5.955478 5.015429 4.492503 6.174910 11.422704 8.111320 12.621346 9.729594 0.000000 12.342762 4.965750 2.391372 4.019594 7.895616 6.405559 4.659669 8.775564 5.932722 5.725134 3.714028 4.379620 4.745109 9.800767 8.869248 10.796303 9.948099 10.844003 2.770450 2.175753 3.443035 1.092821 3.932290 2.176765 3.423564 8.396200 8.119376 6.762688 6.428399 4.117364 4.011158 4.985499 5.712340 9.968378 8.259196 11.641879 10.221670 4.335894 0.000000 14.706879 2.917919 5.831558 4.973235 11.314106 9.818600 7.742274 11.923338 9.100990 9.298187 7.117326 7.976693 7.253316 13.159763 11.464754 13.908658 12.299431 13.491640 4.674462 3.451350 2.182811 3.932780 1.093337 3.454754 2.178945 11.608061 11.909589 9.728029 10.042021 7.744542 6.769277 6.667689 8.186923 13.644599 10.563876 14.889910 12.133395 2.529882 5.025570 0.000000 14.659447 2.915707 4.817147 5.857918 10.418175 8.926878 7.089007 11.273770 8.411207 8.207201 6.204182 6.839519 6.919591 12.280038 11.311812 13.233456 12.329719 13.238182 4.727910 3.449511 3.928198 2.183036 3.454315 1.093465 2.177870 10.908074 10.621930 9.186480 8.843227 6.428142 6.054567 7.004572 7.836788 12.441714 10.671528 14.059849 12.526224 5.022769 2.522799 4.349714 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H16Cl2O2</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="Cl"
                                 id="a1"
                                 x3="7.789555"
                                 y3="-2.527845"
                                 z3="0.146915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-8.498026"
                                 y3="-1.162782"
                                 z3="-0.611549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.950562"
                                 y3="0.605259"
                                 z3="-0.451448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.04302"
                                 y3="-0.397522"
                                 z3="1.668633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.645952"
                                 y3="2.035263"
                                 z3="-0.284283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.174768"
                                 y3="1.622823"
                                 z3="-0.285169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.137325"
                                 y3="1.959273"
                                 z3="0.56476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.647415"
                                 y3="0.884429"
                                 z3="-0.200205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.244485"
                                 y3="2.278518"
                                 z3="0.556337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.702674"
                                 y3="0.609196"
                                 z3="-1.157786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.557503"
                                 y3="0.936763"
                                 z3="-0.319263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.336042"
                                 y3="0.268101"
                                 z3="-1.177281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.108299"
                                 y3="2.679496"
                                 z3="1.476893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.779975"
                                 y3="0.85078"
                                 z3="-1.050962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.491347"
                                 y3="-0.15264"
                                 z3="0.756142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.742239"
                                 y3="-0.181227"
                                 z3="-0.955441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.43999"
                                 y3="-1.192117"
                                 z3="0.869266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.555503"
                                 y3="-1.187948"
                                 z3="0.009014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.610319"
                                 y3="-0.065025"
                                 z3="0.605103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.040919"
                                 y3="-0.311555"
                                 z3="0.269261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.837587"
                                 y3="-0.997905"
                                 z3="1.222816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.616838"
                                 y3="0.113138"
                                 z3="-0.956538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.196507"
                                 y3="-1.260935"
                                 z3="0.961665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.976052"
                                 y3="-0.144259"
                                 z3="-1.229014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-6.74386"
                                 y3="-0.827999"
                                 z3="-0.263955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.817109"
                                 y3="2.725965"
                                 z3="0.565485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.861017"
                                 y3="2.621542"
                                 z3="-1.199943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.598806"
                                 y3="3.067714"
                                 z3="1.232035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.405084"
                                 y3="0.083571"
                                 z3="-1.814028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.047362"
                                 y3="-0.508804"
                                 z3="-1.845979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.039657"
                                 y3="2.947924"
                                 z3="0.945783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.392467"
                                 y3="2.034198"
                                 z3="2.328794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.660844"
                                 y3="3.603808"
                                 z3="1.878838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.919722"
                                 y3="1.638646"
                                 z3="-1.80102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.615461"
                                 y3="-0.15426"
                                 z3="1.414858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.613388"
                                 y3="-0.200258"
                                 z3="-1.616628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.314017"
                                 y3="-1.987918"
                                 z3="1.609179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.376832"
                                 y3="-1.319668"
                                 z3="2.16225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.997888"
                                 y3="0.640397"
                                 z3="-1.686713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.817482"
                                 y3="-1.789325"
                                 z3="1.690074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.430475"
                                 y3="0.178211"
                                 z3="-2.169853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                        </bondArray>
                        <formula concise="C21H16Cl2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">355.1294999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H16Cl2O2/c1-14-12-16(13-15-2-7-18(22)8-3-15)4-11-20(14)25-21(24)17-5-9-19(23)10-6-17/h2-12H,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,10,21,22,16,17,23,24,12,9,5,7,8,6,20,18,25,11,19,1,2,4,3/E:(2,3)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:41ClClOO1CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s6s7;s6;s3s7;s10s11;s7;s8;s8;s14;s15;s1s16s17;s3s4;s19;s20;s20;s21;s22;s2s23s24;s5;s5;s9;s10;s12;s13;s13;s13;s14;s15;s16;s17;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5015819 0.0494597 0.0473992</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= 18145 NPrTT= 91522 LenC2= 13475 LenP2D= 41462.</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= 298 RedAO= T EigKep= 5.04D-04 NBF= 298</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298</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= 265 265 265 265 265 MxSgAt= 41 MxSgA2= 41.</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">-1878.55711612844</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.51608875594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.041027372492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.75667057838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.240581822438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.15705738156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.599613196822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.93706750110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.780010119541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.97771459762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040647096521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.98606127195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008346674328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.98639864698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000337375030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.98645413252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055485542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.98646190134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007768819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.98678348476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000321583420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.98679262106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009136299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.98678861207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004008988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.98679325998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004647904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.98679344828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000188310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.98679345027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.98679345043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1878.98679345048</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">-1878.98679345</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.871560490288e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.585101583852e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.750771596633e+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=      289108 IEndB=      289108 NGot=   402653184 MDV=   402469819</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402469819 LenY=   402380574</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=    41.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     42 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=11111111111111111111111111111111111111111</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= 402652472 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= 630000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 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 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 7.05D+02 1.39D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 123 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 1.81D+02 2.49D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 9.18D-01 1.31D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">123 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 1.05D-03 3.29D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">100 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 2.44D-07 3.63D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 4.42D-11 5.67D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 1.14D-14 7.82D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 614 with 126 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 262.59 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">404.085 0.323 194.845 -10.355 -11.675 188.826</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">621.671 0.974 362.624 -16.313 -39.803 406.028</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">PT5638.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Dec  3 12:21:08 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="96">-100.71764 -100.70135 -18.82092 -18.77272 -10.04437 -9.98848 -9.97106 -9.96823 -9.94591 -9.93850 -9.93833 -9.93786 -9.93716 -9.92941 -9.92768 -9.92435 -9.92306 -9.92216 -9.91972 -9.91718 -9.91687 -9.91667 -9.91257 -9.91227 -9.89697 -9.19665 -9.18037 -7.02240 -7.00882 -7.00820 -7.00608 -6.99243 -6.99210 -1.02131 -0.94891 -0.82844 -0.81100 -0.79493 -0.78169 -0.76649 -0.72705 -0.70958 -0.70774 -0.70237 -0.69138 -0.67649 -0.63502 -0.62611 -0.59343 -0.58169 -0.56614 -0.55763 -0.55247 -0.53378 -0.51264 -0.49641 -0.46440 -0.45163 -0.44683 -0.44068 -0.43561 -0.42713 -0.42033 -0.41602 -0.41145 -0.40512 -0.40081 -0.39607 -0.39082 -0.38472 -0.37803 -0.37365 -0.36780 -0.36203 -0.35710 -0.35369 -0.34579 -0.34428 -0.33425 -0.33166 -0.32166 -0.31980 -0.30890 -0.30452 -0.30210 -0.28453 -0.28219 -0.27589 -0.26752 -0.25692 -0.24513 -0.24099 -0.24020 -0.23064 -0.22351 -0.21276</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="202">-0.10271 -0.06634 -0.05516 -0.04949 -0.04417 -0.04159 -0.02687 -0.01400 -0.01336 0.05443 0.07650 0.08047 0.08565 0.08872 0.09189 0.09650 0.10539 0.11066 0.12757 0.13048 0.13402 0.13604 0.13815 0.14021 0.14325 0.14586 0.15365 0.15544 0.16154 0.16224 0.16736 0.17535 0.17573 0.18599 0.19268 0.20328 0.20430 0.21012 0.21277 0.22565 0.24321 0.24682 0.25058 0.25751 0.26647 0.26762 0.26980 0.27871 0.28294 0.28644 0.28996 0.29841 0.30644 0.30847 0.30961 0.31449 0.31785 0.32933 0.33237 0.33600 0.33944 0.34462 0.34827 0.35322 0.35986 0.36158 0.36594 0.36717 0.37055 0.37570 0.37811 0.38179 0.38341 0.38908 0.39288 0.39865 0.40046 0.40129 0.40390 0.41128 0.41580 0.42232 0.42329 0.43521 0.43999 0.44403 0.44919 0.46354 0.46739 0.47365 0.48576 0.49871 0.50078 0.50323 0.51116 0.51921 0.52331 0.53845 0.54912 0.55539 0.59567 0.59697 0.60401 0.61176 0.61760 0.62365 0.62669 0.63092 0.64855 0.64990 0.67441 0.67594 0.67866 0.68929 0.69590 0.70792 0.71900 0.72858 0.73327 0.74689 0.75258 0.76097 0.78805 0.79781 0.81046 0.83606 0.84686 0.85488 0.87799 0.88544 0.89970 0.91071 0.91737 0.93466 0.93921 0.95108 0.96033 0.96463 0.97384 0.98456 0.99648 1.00839 1.01870 1.03016 1.03934 1.04217 1.05715 1.07311 1.08779 1.10212 1.13416 1.14644 1.16531 1.16719 1.17780 1.19858 1.22261 1.22979 1.25772 1.30784 1.33316 1.35786 1.37148 1.38246 1.44014 1.45038 1.45857 1.71941 1.77877 5.86045 5.87645 5.89241 5.89520 5.90704 5.91204 8.79294 8.80181 22.23880 22.27978 22.35349 22.44837 22.50996 22.53384 22.54391 22.55223 22.56225 22.58457 22.62027 22.62730 22.63815 22.65344 22.67509 22.67869 22.69711 22.71711 22.74947 22.76665 22.78862 41.53687 41.55944 217.69455 217.70255</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="41">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="41">Cl Cl O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="41">-0.062052 -0.039081 -0.329103 -0.218109 -0.714285 0.532910 0.348984 0.517057 -0.636613 -0.375906 0.249369 -0.359993 -0.821670 -0.441575 -0.366636 -0.204934 -0.209921 -0.116740 0.141532 0.250665 -0.325840 -0.323980 -0.208985 -0.198393 -0.098011 0.232587 0.228935 0.240255 0.248829 0.250830 0.233365 0.268806 0.226308 0.238162 0.252755 0.254554 0.255529 0.275835 0.280525 0.262895 0.261142</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">Cl Cl O O C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.062052 -0.039081 -0.329103 -0.218109 -0.252764 0.532910 0.348984 0.517057 -0.396358 -0.127077 0.249369 -0.109163 -0.093192 -0.203413 -0.113880 0.049620 0.045608 -0.116740 0.141532 0.250665 -0.050005 -0.043455 0.053911 0.062749 -0.098011</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">-3.94071596e-01 1.10252159e+00 -4.00842769e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.04085135e+02 3.22611953e-01 1.94844503e+02 -1.03549906e+01 -1.16745200e+01 1.88825502e+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">-3.7618 0.0010 0.0014 0.0016 1.2780 5.9651 14.1963 16.8661 22.4233</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="117">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="117">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="117">13.6911 15.9388 22.1686 31.0127 38.9134 51.8460 76.2734 93.0586 101.6734 126.2678 155.8190 166.1322 193.0483 211.2214 221.4936 250.7930 253.5324 291.7779 296.6412 309.6561 332.6327 348.5159 384.5652 398.5760 410.1457 410.4473 447.2803 461.4732 478.8268 483.4607 501.3087 537.8598 548.1214 597.0465 622.0167 627.6954 647.1090 665.1536 692.7155 703.6947 713.1757 739.4961 741.4383 766.5392 787.5983 802.5712 824.1047 831.9763 840.2195 848.5309 851.8832 889.9552 923.0412 943.4441 958.2089 967.7703 971.4156 980.2373 988.4112 993.9543 999.4382 1002.3990 1025.7160 1048.9995 1070.3513 1073.0562 1101.3713 1106.5389 1109.6788 1153.4887 1175.5026 1183.7196 1184.3010 1191.7070 1208.3530 1238.2401 1248.2570 1284.6855 1290.0427 1291.6970 1308.8960 1376.7459 1377.5087 1379.5241 1396.4228 1397.3502 1398.3189 1414.1263 1459.5448 1463.6519 1471.2264 1476.5395 1479.5610 1493.9302 1578.2068 1587.2961 1594.7331 1597.9591 1601.2548 1619.4402 1638.8895 2971.5528 2982.5102 3017.1372 3064.7189 3091.9392 3114.7762 3126.0821 3136.7362 3137.0831 3156.8644 3164.6708 3166.1609 3167.8678 3170.9150 3177.4281 3187.0251</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="117">7.8723 9.5141 3.9820 5.5110 4.5481 6.5861 6.9909 9.8376 6.5781 7.1698 3.8946 1.2840 4.5261 3.6560 5.7994 4.8936 5.0681 5.8621 7.4152 4.9277 4.5970 3.3402 5.9488 6.6986 2.9117 2.8852 3.0436 4.0378 3.7536 3.1630 7.4981 3.8493 5.6198 5.4678 7.1378 6.9799 4.9102 4.8514 5.0961 4.5030 4.2199 4.0816 4.2119 3.8247 3.6106 3.1572 1.8169 1.2545 1.2506 1.7212 1.5977 1.4342 2.4314 1.7752 1.3985 1.5062 1.4832 1.3516 1.3643 6.0010 2.5227 2.1889 4.3752 1.5418 2.8271 2.7012 2.7789 1.3646 1.3865 1.5483 1.3479 1.3887 1.1349 1.1639 2.5813 3.5669 2.5010 1.7668 1.4021 1.2572 1.6079 5.5615 5.7389 7.0269 1.2607 3.7825 2.5736 3.0113 1.1669 1.0937 2.1525 1.7172 2.1108 1.6250 8.1870 7.3752 6.6303 6.3040 6.2707 7.1055 11.6389 1.0599 1.0367 1.1003 1.0975 1.0996 1.0913 1.0901 1.0890 1.0895 1.0892 1.0964 1.0895 1.0950 1.0961 1.0970 1.0971</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="117">0.0009 0.0014 0.0012 0.0031 0.0041 0.0104 0.0240 0.0502 0.0401 0.0674 0.0557 0.0209 0.0994 0.0961 0.1676 0.1813 0.1919 0.2940 0.3844 0.2784 0.2997 0.2390 0.5183 0.6270 0.2886 0.2864 0.3588 0.5066 0.5071 0.4356 1.1102 0.6561 0.9948 1.1484 1.6271 1.6203 1.2114 1.2646 1.4408 1.3138 1.2646 1.3151 1.3642 1.3241 1.3196 1.1982 0.7270 0.5116 0.5202 0.7302 0.6831 0.6693 1.2205 0.9310 0.7565 0.8312 0.8246 0.7652 0.7853 3.4930 1.4847 1.2959 2.7121 0.9996 1.9083 1.8325 1.9861 0.9844 1.0060 1.2138 1.0974 1.1464 0.9378 0.9739 2.2206 3.2222 2.2960 1.7180 1.3748 1.2359 1.6230 6.2109 6.4160 7.8791 1.4485 4.3515 2.9649 3.5479 1.4646 1.3804 2.7451 2.2058 2.7224 2.1368 12.0145 10.9481 9.9347 9.4841 9.4730 10.9793 18.4189 5.5139 5.4333 5.9015 6.0736 6.1935 6.2379 6.2764 6.3129 6.3175 6.3953 6.4694 6.4348 6.4744 6.4936 6.5253 6.5654</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="117">0.1193 0.0332 0.0223 0.1876 0.0031 0.3403 0.0470 1.8164 0.5248 0.3074 1.4312 1.4239 1.2722 4.2458 1.4897 0.7748 0.4682 1.5468 0.4538 5.4214 0.6017 5.3599 8.3071 3.3379 0.0014 0.2695 9.3087 15.7434 6.5699 22.8187 29.0149 5.1699 0.2172 7.8819 2.0862 0.0606 9.4528 21.0714 5.9509 1.0746 1.0261 14.3188 19.2434 10.3397 16.4426 10.9508 68.8652 1.2437 1.3149 17.8189 47.2570 7.1671 0.7170 9.8673 1.6984 2.6108 1.3959 1.0196 0.2194 279.2413 15.2928 29.8336 168.5497 10.8857 89.6597 34.5482 248.4320 7.1203 25.3135 46.3830 176.0875 24.7258 0.0717 31.2052 16.2852 305.7256 13.9953 4.6220 3.0105 2.5480 0.5924 6.2656 0.8131 0.3309 11.2051 19.4999 5.2814 1.8380 19.5831 24.6924 19.7260 69.1469 56.6039 98.3167 4.8200 1.0071 11.6980 105.1172 3.8840 14.3867 169.2053 26.8410 22.7462 10.8519 9.2506 22.0071 17.9651 11.6233 14.9940 3.7445 0.0199 4.9684 1.1198 7.6067 0.5300 3.0319 1.1842</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="41">17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">355.1294999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H16Cl2O2/c1-14-12-16(13-15-2-7-18(22)8-3-15)4-11-20(14)25-21(24)17-5-9-19(23)10-6-17/h2-12H,13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,10,21,22,16,17,23,24,12,9,5,7,8,6,20,18,25,11,19,1,2,4,3/E:(2,3)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:41ClClOO1CC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s6s7;s6;s3s7;s10s11;s7;s8;s8;s14;s15;s1s16s17;s3s4;s19;s20;s20;s21;s22;s2s23s24;s5;s5;s9;s10;s12;s13;s13;s13;s14;s15;s16;s17;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
