<?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-KIMIK2081</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000254056</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-1.4772"
                        y3="-2.35861"
                        z3="1.57634"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.47799"
                        y3="-2.35783"
                        z3="-1.57704"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.00035"
                        y3="3.95864"
                        z3="0.00072"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.57448"
                        y3="0.42151"
                        z3="0.53498"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.57426"
                        y3="0.4218"
                        z3="-0.53488"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.78569"
                        y3="1.8867"
                        z3="0.96206"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.7851"
                        y3="1.88716"
                        z3="-0.96154"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.00033"
                        y3="2.75319"
                        z3="0.00044"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.82523"
                        y3="-0.19486"
                        z3="-0.04499"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.82521"
                        y3="-0.19438"
                        z3="0.04493"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.30628"
                        y3="-1.44598"
                        z3="0.36528"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.3067"
                        y3="-1.44523"
                        z3="-0.36569"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.5443"
                        y3="0.47754"
                        z3="-1.05061"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.54404"
                        y3="0.47798"
                        z3="1.05076"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.46237"
                        y3="-2.01591"
                        z3="-0.17987"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.46296"
                        y3="-2.01493"
                        z3="0.17933"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.69878"
                        y3="-0.07625"
                        z3="-1.6048"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.69868"
                        y3="-0.0756"
                        z3="1.60481"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.16179"
                        y3="-1.32357"
                        z3="-1.16899"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.16211"
                        y3="-1.32264"
                        z3="1.16867"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.23572"
                        y3="-0.15462"
                        z3="1.4308"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.23562"
                        y3="-0.15415"
                        z3="-1.43086"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.43765"
                        y3="2.05943"
                        z3="1.99887"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.85283"
                        y3="2.18123"
                        z3="0.97869"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.43686"
                        y3="2.06012"
                        z3="-1.99825"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.85217"
                        y3="2.18192"
                        z3="-0.97823"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.19068"
                        y3="1.44681"
                        z3="-1.40364"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.19009"
                        y3="1.44703"
                        z3="1.40404"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.80867"
                        y3="-2.99097"
                        z3="0.16465"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.8096"
                        y3="-2.98977"
                        z3="-0.16545"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.24128"
                        y3="0.46332"
                        z3="-2.38051"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.24098"
                        y3="0.46394"
                        z3="2.38069"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.06367"
                        y3="-1.75476"
                        z3="-1.60157"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.06413"
                        y3="-1.75365"
                        z3="1.60115"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
               </bondArray>
               <formula concise="C17H14Cl2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">291.0872999999998</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/C17H14Cl2O/c18-16-7-3-1-5-12(16)14-9-11(20)10-15(14)13-6-2-4-8-17(13)19/h1-8,14-15H,9-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,20,13,14,15,16,6,7,8,9,10,4,5,11,12,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.3,17.3,20.1/rA:34ClClO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6s7;s4;s5;s1s9;s2s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s4;s5;s6;s6;s7;s7;s13;s14;s15;s16;s17;s18;s19;s20;/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-1352.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=000254056.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">000254056</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">35 35 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">34.9688527 34.9688527 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 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="34">3 3 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">11 12 8 5 6 9 21 7 10 22 8 23 24 8 25 26 11 13 12 14 15 16 17 27 18 28 19 29 20 30 19 31 20 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.7283 1.7283 1.2054 1.5698 1.5407 1.5102 1.1177 1.5407 1.5102 1.1177 1.514 1.1072 1.1072 1.514 1.1072 1.1072 1.4018 1.4073 1.4018 1.4073 1.3995 1.3995 1.3952 1.0905 1.3952 1.0905 1.3953 1.0906 1.3953 1.0906 1.4 1.0896 1.4 1.0896 1.0892 1.0892</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">5 5 5 6 6 9 4 4 4 7 7 10 4 4 4 8 8 23 5 5 5 8 8 25 3 3 6 4 4 11 5 5 12 1 1 9 2 2 10 9 9 17 10 10 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">6 9 21 9 21 21 7 10 22 10 22 22 8 23 24 23 24 24 8 25 26 25 26 26 6 7 7 11 13 13 12 14 14 9 15 15 10 16 16 17 27 27 18 28 28 19 29 29 20 30 30 19 31 31 20 32 32 17 33 33 18 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">106.8018 110.146 108.9383 112.3989 108.0341 110.3927 106.8011 110.1467 108.9375 112.3971 108.034 110.3953 107.2829 111.3973 112.9099 110.0238 110.932 104.3237 107.2828 111.3965 112.9095 110.0228 110.933 104.325 124.9005 124.9008 110.1988 122.418 120.1722 117.4021 122.4203 120.1703 117.4017 120.781 117.0134 122.2051 120.7827 117.012 122.2048 121.1299 119.3619 119.508 121.1302 119.3616 119.508 119.2193 120.2232 120.5573 119.2195 120.2231 120.5572 120.2407 119.8819 119.8773 120.2408 119.8819 119.8772 119.7989 120.0099 120.191 119.799 120.0099 120.191</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="99">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">6 6 6 9 9 9 21 21 21 5 5 5 9 9 9 21 21 21 5 5 6 6 21 21 4 4 4 10 10 10 22 22 22 4 4 7 7 22 22 4 4 23 23 24 24 5 5 25 25 26 26 4 4 13 13 4 4 11 11 5 5 14 14 5 5 12 12 1 1 9 9 2 2 10 10 9 9 27 27 10 10 28 28 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="99">7 10 22 7 10 22 7 10 22 8 23 24 8 23 24 8 23 24 11 13 11 13 11 13 8 25 26 8 25 26 8 25 26 12 14 12 14 12 14 3 7 3 7 3 7 3 6 3 6 3 6 1 15 1 15 17 27 17 27 2 16 2 16 18 28 18 28 19 29 19 29 20 30 20 30 19 31 19 31 20 32 20 32 17 33 17 33 18 34 18 34 15 33 15 33 16 34 16 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="99">-13.1242 109.2012 -129.5787 109.2034 -128.4712 -7.2511 -129.5797 -7.2543 113.9658 10.6169 -109.8516 133.1433 -110.2857 129.2458 12.2407 127.672 7.2035 -109.8017 109.6206 -69.3454 -131.4177 49.6164 -10.7237 170.3103 10.6245 -109.8423 133.1518 -110.2774 129.2558 12.2499 127.6782 7.2114 -109.7944 109.6251 -69.3425 -131.4147 49.6177 -10.7203 170.3121 175.855 -4.1467 -62.8089 117.1894 52.1092 -127.8924 175.8388 -4.1595 -62.8267 117.175 52.093 -127.9053 0.0401 -179.6838 179.0332 -0.6907 179.6997 -0.1459 0.6828 -179.1628 0.0393 -179.6839 179.0339 -0.6893 179.7002 -0.1463 0.6818 -179.1647 -179.4795 0.3708 0.2542 -179.8955 -179.4797 0.3707 0.2534 -179.8962 -0.2481 179.8335 179.5973 -0.3211 -0.248 179.8336 179.5983 -0.3201 0.2096 -179.9471 -179.6402 0.2031 0.2094 -179.947 -179.6405 0.2031 -0.2117 179.9453 179.7067 -0.1363 -0.2112 179.9455 179.7073 -0.136</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">204</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 12246 NPrTT= 61186 LenC2= 10956 LenP2D= 34865.</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= 244 RedAO= T EigKep= 6.53D-04 NBF= 244</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244</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 12 out of a maximum of 204</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="96">0.00163 0.00477 0.00631 0.01286 0.01435 0.01499 0.01649 0.02023 0.02036 0.02073 0.02081 0.02087 0.02101 0.02109 0.02111 0.02121 0.02123 0.02125 0.02128 0.02134 0.02137 0.02253 0.02331 0.02933 0.04168 0.04625 0.04786 0.04957 0.05207 0.05244 0.05726 0.05873 0.06502 0.08346 0.08705 0.08767 0.10366 0.12389 0.14692 0.15235 0.15975 0.15998 0.15999 0.16000 0.16000 0.16002 0.16019 0.16089 0.18037 0.21788 0.21964 0.22000 0.22490 0.22801 0.24480 0.24661 0.24997 0.24998 0.25000 0.25633 0.26935 0.26957 0.28165 0.28981 0.30516 0.30541 0.31334 0.31802 0.31852 0.32527 0.32691 0.32900 0.32925 0.32949 0.32967 0.34746 0.34757 0.34778 0.34798 0.34862 0.34877 0.34901 0.34990 0.41403 0.41504 0.41751 0.42668 0.45067 0.45414 0.45473 0.45975 0.45976 0.46159 0.46287 0.49440 0.95094</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.54781379D-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">0.00011864 0.00000001</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000005 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="198">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="198">3.46563 3.46563 2.36963 3.03150 2.93029 2.88580 2.08141 2.93029 2.88580 2.08141 2.90437 2.09260 2.08415 2.90438 2.09260 2.08415 2.68005 2.69075 2.68005 2.69075 2.66289 2.66289 2.66480 2.07048 2.66480 2.07048 2.66771 2.06692 2.66771 2.06692 2.67011 2.06931 2.67011 2.06931 2.06908 2.06908 1.81665 1.94462 1.89572 1.97838 1.93700 1.88989 1.81665 1.94462 1.89572 1.97838 1.93700 1.88989 1.85753 1.93069 1.99805 1.88041 1.93605 1.85881 1.85753 1.93068 1.99806 1.88041 1.93605 1.85881 2.19123 2.19123 1.90072 2.13845 2.12174 2.02289 2.13845 2.12174 2.02289 2.10099 2.03244 2.14967 2.10099 2.03244 2.14967 2.13266 2.07938 2.07102 2.13266 2.07938 2.07102 2.08106 2.09222 2.10989 2.08106 2.09222 2.10989 2.09404 2.09091 2.09822 2.09404 2.09091 2.09822 2.08589 2.08956 2.10769 2.08589 2.08956 2.10769 -0.55957 1.57861 -2.62429 1.57861 -2.56639 -0.48611 -2.62429 -0.48611 1.59417 0.45356 -1.58439 2.59886 -1.66225 2.58298 0.48305 2.48971 0.45176 -1.64818 1.75302 -1.37260 -2.48798 0.66959 -0.33073 2.82684 0.45356 -1.58439 2.59886 -1.66225 2.58298 0.48305 2.48971 0.45176 -1.64818 1.75299 -1.37261 -2.48800 0.66958 -0.33075 2.82683 2.96148 -0.18009 -1.25047 1.89115 0.77773 -2.36383 2.96153 -0.18009 -1.25042 1.89114 0.77778 -2.36384 0.04490 -3.11125 -3.11182 0.01521 3.10984 -0.04864 -0.01678 3.10793 0.04492 -3.11124 -3.11182 0.01521 3.10982 -0.04865 -0.01678 3.10793 3.12504 -0.01126 -0.00252 -3.13883 3.12504 -0.01127 -0.00252 -3.13883 0.00583 3.14142 -3.11896 0.01664 0.00582 3.14143 -3.11897 0.01663 -0.00937 -3.14148 3.12689 -0.00523 -0.00937 -3.14149 3.12689 -0.00523 0.00776 3.13978 -3.12781 0.00421 0.00776 3.13978 -3.12781 0.00421</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">0.000049 0.000004 0.000710 0.000119</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.921747e-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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">11 12 8 5 6 9 21 7 10 22 8 23 24 8 25 26 11 13 12 14 15 16 17 27 18 28 19 29 20 30 19 31 20 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.8339 1.8339 1.254 1.6042 1.5506 1.5271 1.1014 1.5506 1.5271 1.1014 1.5369 1.1074 1.1029 1.5369 1.1074 1.1029 1.4182 1.4239 1.4182 1.4239 1.4091 1.4091 1.4101 1.0957 1.4101 1.0957 1.4117 1.0938 1.4117 1.0938 1.413 1.095 1.413 1.095 1.0949 1.0949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">5 5 5 6 6 9 4 4 4 7 7 10 4 4 4 8 8 23 5 5 5 8 8 25 3 3 6 4 4 11 5 5 12 1 1 9 2 2 10 9 9 17 10 10 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">6 9 21 9 21 21 7 10 22 10 22 22 8 23 24 23 24 24 8 25 26 25 26 26 6 7 7 11 13 13 12 14 14 9 15 15 10 16 16 17 27 27 18 28 28 19 29 29 20 30 30 19 31 31 20 32 32 17 33 33 18 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">104.0861 111.4184 108.6168 113.353 110.9819 108.2829 104.0862 111.4184 108.6167 113.353 110.9818 108.283 106.4285 110.6202 114.4799 107.7393 110.9275 106.5018 106.4284 110.6199 114.4802 107.7394 110.9275 106.502 125.5483 125.5482 108.9035 122.5242 121.5667 115.9033 122.5241 121.5668 115.9033 120.378 116.4501 123.167 120.3779 116.4501 123.1671 122.1926 119.1399 118.6606 122.1926 119.1399 118.6606 119.2362 119.8752 120.8879 119.2362 119.8752 120.8879 119.9794 119.8006 120.2192 119.9794 119.8006 120.2191 119.513 119.7232 120.7616 119.513 119.7232 120.7616</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="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">6 6 6 9 9 9 21 21 21 5 5 5 9 9 9 21 21 21 5 5 6 6 21 21 4 4 4 10 10 10 22 22 22 4 4 7 7 22 22 4 4 23 23 24 24 5 5 25 25 26 26 4 4 13 13 4 4 11 11 5 5 14 14 5 5 12 12 1 1 9 9 2 2 10 10 9 9 27 27 10 10 28 28 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="98">7 10 22 7 10 22 7 10 22 8 23 24 8 23 24 8 23 24 11 13 11 13 11 13 8 25 26 8 25 26 8 25 26 12 14 12 14 12 14 3 7 3 7 3 7 3 6 3 6 3 6 1 15 1 15 17 27 17 27 2 16 2 16 18 28 18 28 19 29 19 29 20 30 20 30 19 31 19 31 20 32 20 32 17 33 17 33 18 34 18 34 15 33 15 33 16 34 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="98">-32.0611 90.4479 -150.3608 90.4478 -147.0432 -27.8519 -150.3609 -27.8519 91.3394 25.9869 -90.7791 148.9038 -95.2401 147.9939 27.6767 142.6497 25.8837 -94.4335 100.4404 -78.6442 -142.5506 38.3647 -18.9494 161.9659 25.987 -90.7788 148.9039 -95.2402 147.9941 27.6768 142.6496 25.8838 -94.4335 100.439 -78.6447 -142.5519 38.3644 -18.9508 161.9655 169.6802 -10.3183 -71.6465 108.355 44.5609 -135.4376 169.6831 -10.3184 -71.644 108.3544 44.5636 -135.4379 2.5727 -178.2616 -178.2943 0.8715 178.1805 -2.7869 -0.9616 178.0711 2.5737 -178.2607 -178.2942 0.8714 178.1797 -2.7874 -0.9614 178.0714 179.0518 -0.6454 -0.1443 -179.8416 179.0517 -0.6455 -0.1444 -179.8416 0.3338 179.9904 -178.7033 0.9533 0.3337 179.9904 -178.7036 0.9531 -0.5366 -179.9937 179.1574 -0.2996 -0.5366 -179.9938 179.1575 -0.2998 0.4448 179.8961 -179.2103 0.241 0.4449 179.8963 -179.2104</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.477198"
                                 y3="-2.358613"
                                 z3="1.576337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.477987"
                                 y3="-2.357834"
                                 z3="-1.577041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.000353"
                                 y3="3.95864"
                                 z3="0.000717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.57448"
                                 y3="0.421512"
                                 z3="0.53498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.574263"
                                 y3="0.421801"
                                 z3="-0.534878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.785691"
                                 y3="1.886697"
                                 z3="0.962057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.785101"
                                 y3="1.88716"
                                 z3="-0.961536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.000328"
                                 y3="2.753193"
                                 z3="0.000443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.825232"
                                 y3="-0.194858"
                                 z3="-0.044989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.825205"
                                 y3="-0.194378"
                                 z3="0.044928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.306285"
                                 y3="-1.445982"
                                 z3="0.365276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.306699"
                                 y3="-1.445234"
                                 z3="-0.365693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.544303"
                                 y3="0.477544"
                                 z3="-1.050612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.544039"
                                 y3="0.477976"
                                 z3="1.050758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.462368"
                                 y3="-2.015912"
                                 z3="-0.179871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.462956"
                                 y3="-2.014932"
                                 z3="0.179334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.698775"
                                 y3="-0.076252"
                                 z3="-1.604796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.698679"
                                 y3="-0.075595"
                                 z3="1.604814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.161785"
                                 y3="-1.323573"
                                 z3="-1.168989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.162112"
                                 y3="-1.322642"
                                 z3="1.16867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.23572"
                                 y3="-0.154615"
                                 z3="1.430798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.235624"
                                 y3="-0.154148"
                                 z3="-1.430856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.437654"
                                 y3="2.059427"
                                 z3="1.998871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.85283"
                                 y3="2.181233"
                                 z3="0.97869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.43686"
                                 y3="2.060122"
                                 z3="-1.998247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.852173"
                                 y3="2.181919"
                                 z3="-0.97823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.190677"
                                 y3="1.446809"
                                 z3="-1.403638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.190095"
                                 y3="1.447034"
                                 z3="1.404036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.808674"
                                 y3="-2.990967"
                                 z3="0.164645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.809598"
                                 y3="-2.989773"
                                 z3="-0.165446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.241276"
                                 y3="0.463318"
                                 z3="-2.380511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.240984"
                                 y3="0.463936"
                                 z3="2.380693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.06367"
                                 y3="-1.75476"
                                 z3="-1.601568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.064126"
                                 y3="-1.753653"
                                 z3="1.601154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                        </bondArray>
                        <formula concise="C17H14Cl2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">291.0872999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H14Cl2O/c18-16-7-3-1-5-12(16)14-9-11(20)10-15(14)13-6-2-4-8-17(13)19/h1-8,14-15H,9-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,20,13,14,15,16,6,7,8,9,10,4,5,11,12,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.3,17.3,20.1/rA:34ClClO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6s7;s4;s5;s1s9;s2s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s4;s5;s6;s6;s7;s7;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 4.321679 0.000000 6.676177 6.676275 0.000000 3.102969 4.049447 3.623028 0.000000 4.049250 3.103094 3.623020 1.569779 0.000000 4.344903 5.439421 2.415342 1.540705 2.497240 0.000000 5.439245 4.344987 2.415346 2.497227 1.540703 2.483465 0.000000 5.549338 5.549457 1.205447 2.460105 2.460104 1.514038 1.514039 0.000000 2.726107 4.235198 4.536939 1.510184 2.525438 2.535283 3.462470 3.467469 0.000000 4.234973 2.726148 4.536758 2.525462 1.510201 3.462481 2.535269 3.467380 3.651544 0.000000 1.728279 4.350263 5.887288 2.552544 3.549147 3.711483 4.735708 4.804541 1.401799 4.328781 0.000000 4.350129 1.728284 5.887155 3.549246 2.552602 4.735775 3.711487 4.804500 4.328873 1.401816 4.670539 0.000000 4.010407 4.949274 4.437905 2.529317 3.161415 3.021467 3.616612 3.571429 1.407290 4.554590 2.400280 5.262928 0.000000 4.949022 4.010438 4.437515 3.161388 2.529311 3.616554 3.021422 3.571215 4.554547 1.407294 5.262808 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3721346 0.2444674 0.1843930</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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>
                     </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="244">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="244">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   C  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  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="244">0.74381 1.22405 0.97451 1.00937 1.08735 0.92879 1.79881 1.79723 1.79301 0.22728 0.22743 0.22788 0.87694 0.85694 0.80189 0.85793 0.82565 0.75423 0.74381 1.22405 0.97451 1.00937 1.08735 0.92878 1.79881 1.79722 1.79300 0.22728 0.22743 0.22788 0.87699 0.85693 0.80183 0.85802 0.82566 0.75414 1.13245 0.85921 0.97738 0.82201 1.11722 1.10020 1.19010 0.36573 0.18884 0.38528 1.17428 0.81394 0.71753 0.65151 0.86042 0.88493 0.89261 0.02974 0.09828 0.14400 1.17428 0.81394 0.71753 0.65151 0.86041 0.88491 0.89263 0.02973 0.09824 0.14409 1.17423 0.81409 0.72622 0.65019 0.92540 0.86359 0.91026 0.24907 0.07014 0.20099 1.17423 0.81409 0.72622 0.65019 0.92541 0.86360 0.91025 0.24908 0.07016 0.20095 1.17465 0.81382 0.80038 0.32737 0.76358 0.88919 0.81778 0.13845 0.05506 0.13216 1.17436 0.81379 0.75535 0.34996 0.87101 0.88098 0.84953 -0.03285 -0.25484 -0.04021 1.17436 0.81379 0.75534 0.34997 0.87103 0.88093 0.84955 -0.03291 -0.25465 -0.04035 1.17435 0.81376 0.74203 0.73984 0.88956 0.89535 0.81648 0.14784 0.10477 0.12811 1.17435 0.81376 0.74203 0.73985 0.88961 0.89531 0.81646 0.14788 0.10482 0.12804 1.17433 0.81398 0.75127 0.53461 0.88175 0.90764 0.84705 0.07559 0.21805 0.14072 1.17433 0.81398 0.75127 0.53461 0.88178 0.90758 0.84708 0.07559 0.21805 0.14071 1.17436 0.81403 0.75366 0.50597 0.86487 0.91482 0.84955 0.06276 0.17530 0.11708 1.17436 0.81403 0.75366 0.50597 0.86490 0.91476 0.84959 0.06275 0.17533 0.11707 1.17437 0.81410 0.75343 0.52372 0.87853 0.89253 0.85518 0.10714 0.06336 0.20391 1.17437 0.81410 0.75343 0.52372 0.87855 0.89248 0.85522 0.10707 0.06345 0.20390 1.17438 0.81413 0.75540 0.52654 0.88951 0.89011 0.84260 0.17111 0.04539 0.12520 1.17438 0.81413 0.75540 0.52654 0.88954 0.89006 0.84263 0.17111 0.04547 0.12514 0.50849 0.21925 0.50849 0.21924 0.50605 0.22574 0.50499 0.21568 0.50605 0.22575 0.50499 0.21567 0.51982 0.24059 0.51982 0.24059 0.51409 0.23060 0.51409 0.23060 0.51828 0.24760 0.51828 0.24760 0.51781 0.24385 0.51781 0.24385</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0003 -1.4119 -0.0004</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4119</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-114.1823 -145.3777 -126.2982</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0016 9.9133 -0.0025</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.4371 -16.7583 2.3212 0.0016 9.9133 -0.0025</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0045 35.0100 0.0244 -0.0101 11.0016 0.0010 -0.0095 63.6516 -0.0197 -2.4867</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4323.7031 -3065.0714 -1033.5092 -0.1573 -24.2781 -0.0273 -0.2509 -238.0279 -0.1675 -1079.2255 -880.9349 -609.4084 -0.0185 -73.9743 -0.0283</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="-1.595492"
                                 y3="-2.811771"
                                 z3="1.032838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.596278"
                                 y3="-2.811002"
                                 z3="-1.033604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.00061"
                                 y3="3.759907"
                                 z3="0.000531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.593144"
                                 y3="0.1667"
                                 z3="0.540026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.593055"
                                 y3="0.167034"
                                 z3="-0.53997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.592806"
                                 y3="1.61215"
                                 z3="1.101418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.592281"
                                 y3="1.612647"
                                 z3="-1.10095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.000397"
                                 y3="2.505951"
                                 z3="0.000363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.923212"
                                 y3="-0.236663"
                                 z3="-0.092628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.923245"
                                 y3="-0.236108"
                                 z3="0.092568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.460683"
                                 y3="-1.543363"
                                 z3="0.029892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.461095"
                                 y3="-1.54262"
                                 z3="-0.030304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.691617"
                                 y3="0.682344"
                                 z3="-0.862314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.691379"
                                 y3="0.68291"
                                 z3="0.86251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.66866"
                                 y3="-1.940164"
                                 z3="-0.577571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.669182"
                                 y3="-1.939239"
                                 z3="0.577059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.902608"
                                 y3="0.313494"
                                 z3="-1.48358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.902474"
                                 y3="0.314241"
                                 z3="1.483683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.393738"
                                 y3="-1.004249"
                                 z3="-1.346468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.393985"
                                 y3="-1.003324"
                                 z3="1.346216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.35036"
                                 y3="-0.56278"
                                 z3="1.328745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.35049"
                                 y3="-0.562293"
                                 z3="-1.328898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.067129"
                                 y3="1.686193"
                                 z3="1.987556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.583465"
                                 y3="1.980091"
                                 z3="1.416973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.067681"
                                 y3="1.686738"
                                 z3="-1.987063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.582826"
                                 y3="1.98098"
                                 z3="-1.416403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.341759"
                                 y3="1.715555"
                                 z3="-0.96492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.341219"
                                 y3="1.71599"
                                 z3="0.9654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.035044"
                                 y3="-2.962205"
                                 z3="-0.445208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.035861"
                                 y3="-2.961138"
                                 z3="0.44442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.462263"
                                 y3="1.052378"
                                 z3="-2.066618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.46191"
                                 y3="1.053127"
                                 z3="2.066927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.333375"
                                 y3="-1.303989"
                                 z3="-1.821931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.333703"
                                 y3="-1.302922"
                                 z3="1.821606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                        </bondArray>
                        <formula concise="C17H14Cl2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">291.0872999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H14Cl2O/c18-16-7-3-1-5-12(16)14-9-11(20)10-15(14)13-6-2-4-8-17(13)19/h1-8,14-15H,9-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,20,13,14,15,16,6,7,8,9,10,4,5,11,12,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.3,17.3,20.1/rA:34ClClO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6s7;s4;s5;s1s9;s2s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s4;s5;s6;s6;s7;s7;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 3.802312 0.000000 6.840778 6.840783 0.000000 3.181014 4.017037 3.681479 0.000000 4.017057 3.181010 3.681482 1.604201 0.000000 4.536646 5.377237 2.485056 1.550641 2.487727 0.000000 5.377255 4.536651 2.485057 2.487730 1.550643 2.500972 0.000000 5.646990 5.646985 1.253955 2.472788 2.472788 1.536929 1.536929 0.000000 2.829356 4.460881 4.435949 1.527100 2.587409 2.571738 3.280909 3.350790 0.000000 4.460904 2.829354 4.435969 2.587409 1.527100 3.280908 2.571740 3.350790 3.850913 0.000000 1.833934 4.381422 5.846152 2.583071 3.546198 3.820262 4.534291 4.738230 1.418222 4.575115 0.000000 4.381429 1.833933 5.846172 3.546185 2.583070 4.534279 3.820269 4.738229 4.575102 1.418221 4.922146 0.000000 4.123340 5.533430 4.178207 2.576051 3.340438 3.020892 3.421461 3.363394 1.423881 4.801282 2.408970 5.673901 0.000000 5.533451 4.123338 4.178244 3.340443 2.576052 3.421467 3.020894 3.363397 4.801287 1.423881 5.673914 2.408970 5.652581 0.000000 2.766069 5.355921 6.802911 3.891876 4.754357 4.989872 5.572433 5.792935 2.486700 5.884071 1.409138 6.166963 2.813049 7.028830 0.000000 5.355916 2.766069 6.802941 4.754342 3.891875 5.572419 4.989882 5.792935 5.884056 2.486700 6.166957 1.409138 7.028816 2.813049 7.428128 0.000000 4.628436 6.340560 5.413496 3.881892 4.595959 4.395852 4.694490 4.715528 2.481014 6.060270 2.796009 6.786302 1.410150 7.008658 2.440196 8.164131 0.000000 6.340571 4.628435 5.413540 4.595958 3.881893 4.694490 4.395857 4.715531 6.060269 2.481014 6.786307 2.796008 7.008654 1.410150 8.164139 2.440196 8.350087 0.000000 4.093704 6.264385 6.619000 4.401647 5.185600 5.223483 5.636383 5.782465 2.874857 6.524197 2.433457 7.000776 2.444630 7.610846 1.411693 8.341753 1.412960 8.864271 0.000000 6.264385 4.093703 6.619040 5.185590 4.401647 5.636374 5.223492 5.782467 6.524187 2.874858 7.000773 2.433456 7.610837 2.444631 8.341754 1.411693 8.864266 1.412960 9.191008 0.000000 2.587638 3.797972 4.535648 1.101437 2.216925 2.200178 3.394772 3.362170 2.144881 2.608473 2.664962 3.272825 3.439849 3.319835 4.067227 4.314671 4.614704 4.345086 4.868322 4.764787 0.000000 3.797999 2.587639 4.535643 2.216924 1.101437 3.394768 2.200178 3.362169 2.608471 2.144882 3.272844 2.664965 3.319825 3.439849 4.314694 4.067231 4.345087 4.614705 4.764802 4.868325 2.748501 0.000000 4.889527 5.629428 2.872829 2.200037 2.995468 1.107356 3.133698 2.150697 3.462079 3.275880 4.544482 4.497562 4.091473 3.026383 5.804004 5.301701 5.449027 4.104389 6.184944 5.134832 2.380380 4.016820 0.000000 4.807249 6.250653 2.771187 2.244585 3.442970 1.102887 3.347958 2.188473 2.703390 4.354607 3.886932 5.555409 2.847332 4.501600 4.867715 6.607336 4.070526 5.733675 4.943736 6.680993 2.827459 4.212328 1.770988 0.000000 5.629439 4.889530 2.872813 2.995464 2.200034 3.133694 1.107356 2.150698 3.275874 3.462079 4.497568 4.544488 3.026368 4.091473 5.301710 5.804014 4.104383 5.449033 5.134836 6.184953 4.016818 2.380376 3.976904 3.737796 0.000000 6.250676 4.807266 2.771200 3.442974 2.244589 3.347960 1.102886 2.188473 4.354609 2.703398 5.555424 3.886951 4.501592 2.847336 6.607353 4.867740 5.733674 4.070539 6.681003 4.943758 4.212335 2.827463 3.737803 4.248931 1.770990 0.000000 5.004461 6.000213 3.254604 2.778753 3.345390 2.709111 2.938994 2.653012 2.178814 4.808069 3.409449 5.878487 1.095652 5.453287 3.908323 7.201848 2.161257 6.851991 3.428342 7.622591 3.797022 3.545317 3.810606 2.513643 2.493398 3.959375 0.000000 6.000239 5.004459 3.254648 3.345404 2.778756 2.939012 2.709109 2.653018 4.808082 2.178813 5.878506 3.409448 5.453293 1.095651 7.201866 3.908323 6.851999 2.161257 7.622604 3.428343 3.545337 3.797023 2.493427 3.959395 3.810604 2.513636 5.065217 0.000000 2.856337 5.663997 7.852524 4.754725 5.587524 5.930075 6.539986 6.810114 3.465939 6.574346 2.171968 6.662371 3.906599 7.761557 1.093767 7.838787 3.438890 8.801131 2.185069 8.837135 4.741418 5.076751 6.659863 5.822736 6.303171 7.545778 5.001875 8.033185 0.000000 5.663982 2.856338 7.852553 5.587504 4.754724 6.539968 5.930086 6.810113 6.574324 3.465939 6.662358 2.171968 7.761539 3.906600 7.838782 1.093767 8.801119 3.438890 8.837129 2.185069 5.076721 4.741421 6.303157 7.545756 6.659874 5.822764 8.033165 5.001876 8.119788 0.000000 5.723342 7.259389 5.613391 4.748590 5.354505 5.032146 5.176372 5.127722 3.464830 6.862725 3.890957 7.668994 2.173122 7.738921 3.435459 9.058653 1.095033 9.116924 2.180144 9.711152 5.571801 5.129716 6.111746 4.613408 4.440843 6.150462 2.479935 7.478027 4.350675 9.727885 0.000000 7.259401 5.723341 5.613443 5.354507 4.748591 5.176377 5.032151 5.127726 6.862727 3.464829 7.669001 3.890956 7.738920 2.173122 9.058661 3.435458 9.116925 1.095033 9.711157 2.180144 5.129719 5.571802 4.440853 6.150468 6.111751 4.613418 7.478023 2.479935 9.727895 4.350675 9.834992 0.000000 4.939117 7.135309 7.576463 5.496504 6.239384 6.286718 6.643792 6.802724 3.969747 7.580515 3.426209 8.001289 3.441696 8.691989 2.173575 9.338347 2.185824 9.942165 1.094909 10.234700 5.941934 5.753218 7.253883 5.944536 6.057990 7.667419 4.336113 8.705681 2.516091 9.780853 2.524118 10.799390 0.000000 7.135302 4.939117 7.576506 6.239371 5.496504 6.643782 6.286729 6.802725 7.580502 3.969747 8.001282 3.426208 8.691978 3.441696 9.338344 2.173575 9.942158 2.185824 10.234697 1.094909 5.753199 5.941937 6.057983 7.667406 7.253894 5.944560 8.705668 4.336113 9.780853 2.516091 10.799383 2.524118 11.272175 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3920547 0.2331240 0.1670260</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= 237 238 238 238 238 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 12246 NPrTT= 61186 LenC2= 10851 LenP2D= 34484.</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= 244 RedAO= T EigKep= 7.21D-04 NBF= 244</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244</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= 237 238 239 239 239 MxSgAt= 34 MxSgA2= 34.</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">-1650.00191826466</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.05191460621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049996341554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.30198378755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.250069181337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.26406488489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.037918902665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.37866347406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.114598589176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.38230358651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003640112448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.38271617025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000412583740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.38277405218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057881927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.38277941623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005364049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.38276952342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009892810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.38277452296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004999541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.38277373626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000786694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.38277469633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000960066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.38277470953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.38277471041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.38277471060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.38277471060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.38277471058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000019</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">-1650.38277471</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">1.645175116538e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.415429939185e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.354618984192e+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=      200154 IEndB=      200154 NGot=   402653184 MDV=   402529451</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402529451 LenY=   402469474</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">-1.02370853e-04 -5.55493414e-01 -1.51245315e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">17 17 8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022468172 -0.025068126 0.033127085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022460259 -0.025058875 -0.033132987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000002534 0.077792673 0.000016463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003394954 -0.004345696 0.014443020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003399776 -0.004344291 -0.014441473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008077091 -0.003597582 0.010337035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008072082 -0.003591440 -0.010342214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000004264 -0.053551644 -0.000011210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004598952 0.002679344 0.005651483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004600885 0.002671733 -0.005655729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016023161 0.011573658 -0.019707294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016012356 0.011582174 0.019714060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001286772 0.003992965 -0.002017954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001289495 0.003990390 0.002016521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004040129 -0.006360273 0.000729224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004040768 -0.006355379 -0.000730412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005417114 0.006151753 -0.008890344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005416119 0.006149692 0.008892367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008546233 -0.003199398 -0.004526814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008546381 -0.003196757 0.004526331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004702669 0.001468640 -0.010410208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004706369 0.001461962 0.010410812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002552592 0.001631835 -0.001142850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001858847 0.001160669 -0.001987697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002551346 0.001630859 0.001144526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001858273 0.001161709 0.001986961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000738729 0.003963487 -0.000960960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000739302 0.003962302 0.000962922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000280291 -0.002239455 0.001257815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000281305 -0.002239667 -0.001258874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001937620 0.001974220 -0.002858181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001936908 0.001974253 0.002858772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003260968 -0.001913137 -0.001291944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003261931 -0.001912595 0.001291746</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.077792673</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012902388</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.40220358996</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.40228864117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085051206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.40228820394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000437227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.40241036110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000122157162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.40241287134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002510233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.40241148125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001390083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.40241453402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003052770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.40241465149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000117463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.40241465195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.40241465201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.40241465208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.40241465206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000026</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">-1650.40241465</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.644041605924e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.362973239080e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.329074424435e+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=      200154 IEndB=      200154 NGot=   402653184 MDV=   402529451</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402529451 LenY=   402469474</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">
                  <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="244">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="244">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="244">-100.705926 -100.705926 -18.767038 -9.999660 -9.973117 -9.973110 -9.938432 -9.938424 -9.930044 -9.929992 -9.926206 -9.926202 -9.923960 -9.923958 -9.923302 -9.923299 -9.921399 -9.921398 -9.915567 -9.915561 -9.184968 -9.184966 -7.010568 -7.010567 -6.997081 -6.997074 -6.996747 -6.996740 -0.963110 -0.822622 -0.815569 -0.782236 -0.764333 -0.762937 -0.713564 -0.695099 -0.677208 -0.677060 -0.664385 -0.633033 -0.583022 -0.558857 -0.557202 -0.541875 -0.521649 -0.492736 -0.477033 -0.471313 -0.444946 -0.443470 -0.423278 -0.420346 -0.419833 -0.406375 -0.397251 -0.390884 -0.389499 -0.383257 -0.370174 -0.365186 -0.356069 -0.353799 -0.345661 -0.339495 -0.331378 -0.326040 -0.316243 -0.314306 -0.307876 -0.306852 -0.297617 -0.291125 -0.269874 -0.269541 -0.244742 -0.236175 -0.225739 -0.223673 -0.207822 -0.080668 -0.060940 -0.054568 -0.053893 -0.047716 -0.020572 -0.020179 0.065159 0.067217 0.082596 0.089196 0.097945 0.102567 0.108601 0.116045 0.121062 0.127277 0.129934 0.130046 0.134383 0.138248 0.139064 0.150118 0.153287 0.167767 0.188511 0.192222 0.195219 0.207927 0.210717 0.217606 0.220205 0.226331 0.242842 0.243391 0.248158 0.253686 0.256898 0.270212 0.275337 0.278492 0.300552 0.304878 0.313916 0.316000 0.325253 0.328554 0.335726 0.336043 0.344011 0.353949 0.357499 0.360144 0.365497 0.366115 0.382298 0.383960 0.386451 0.391295 0.393037 0.399225 0.405457 0.409642 0.412175 0.423613 0.437047 0.439248 0.443670 0.446216 0.446563 0.454652 0.474083 0.478048 0.488390 0.510886 0.512490 0.522566 0.532525 0.536455 0.554344 0.564087 0.569514 0.573993 0.590764 0.603356 0.605311 0.620485 0.626396 0.629887 0.669629 0.676406 0.677178 0.688893 0.695646 0.715583 0.734688 0.736633 0.746818 0.766957 0.789361 0.820933 0.829794 0.840786 0.880609 0.882757 0.886011 0.895683 0.913966 0.918133 0.955875 0.971587 0.978924 0.981644 0.999128 1.010675 1.029754 1.050705 1.058297 1.089790 1.122357 1.124918 1.129752 1.147476 1.149469 1.178690 1.195367 1.243228 1.249477 1.300769 1.334024 1.335514 1.357137 1.440493 1.474741 1.480975 1.489835 1.713344 5.848135 5.906302 5.907532 5.921567 5.924716 5.974210 8.856340 8.865347 22.263218 22.351954 22.445385 22.519774 22.533193 22.557323 22.557546 22.602049 22.618523 22.640794 22.655478 22.660883 22.673146 22.688900 22.727234 22.774374 22.777201 41.539726 217.761824 217.775271</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="244">137.016823 137.016829 29.116704 15.956312 15.954958 15.955791 15.954280 15.955127 15.957622 15.957069 15.954342 15.954766 15.955828 15.955996 15.954084 15.954387 15.955365 15.955521 15.954545 15.955190 21.398150 21.398125 20.479324 20.479350 20.497296 20.497421 20.497262 20.497406 2.656758 1.701450 1.844971 1.750681 2.309292 2.069141 1.567499 1.649917 1.897145 1.976858 1.592650 1.603987 1.495694 1.530770 1.524729 1.639882 1.443259 1.340277 1.146973 1.205845 1.248667 1.367535 1.433860 1.535046 1.265681 1.610193 1.204735 1.642226 1.573861 1.324514 1.402368 1.396807 1.313073 1.158560 1.687323 1.350460 1.578013 1.371207 1.488359 1.453382 1.774278 1.586395 1.693990 1.768832 2.282566 2.369454 1.202639 1.289859 1.746776 1.541404 2.275090 1.878681 1.477817 1.439442 1.529417 1.541047 2.659466 2.655867 1.591174 1.299487 1.637632 1.205250 1.245875 1.472601 1.354948 1.257020 1.179636 1.271555 1.229277 1.276396 1.211224 1.478832 1.294617 1.389056 1.452811 1.504197 1.025652 1.587297 1.419453 1.126213 1.545424 1.001970 1.376125 1.249669 1.495178 1.288717 1.261710 1.409689 1.641886 1.452851 1.331630 1.391233 1.675321 1.904151 1.365468 2.112386 1.838488 1.565076 1.576387 1.535467 1.522268 1.823459 1.603152 1.844764 1.733314 2.091733 1.961268 1.994649 1.896417 2.012227 1.687351 2.217989 1.923607 1.978281 1.793893 1.888485 2.264832 1.971775 2.004951 2.288321 2.201834 1.740031 1.912899 1.977682 2.416631 2.033611 1.778594 2.704969 2.545844 2.653460 1.726388 2.107532 2.081176 2.167875 2.366737 3.093754 2.715984 1.737289 2.298841 2.407393 2.548687 3.101717 2.725198 2.307008 2.644151 2.448531 2.414763 2.659757 2.957083 2.697280 2.707314 2.732271 2.762534 2.838873 2.882971 2.611588 2.947605 2.747737 2.977019 2.982065 3.005031 2.959669 2.825689 2.962453 2.974414 3.023700 3.129979 3.150920 3.062611 3.038174 2.849409 2.780146 2.795490 2.764516 2.960043 2.938241 2.986214 3.220469 3.129952 2.798036 2.815571 3.182518 2.826576 3.033219 3.098048 3.093858 3.084943 5.035416 16.523612 16.537090 16.575499 16.558847 16.515532 16.506263 34.879109 34.893593 57.410712 57.405125 57.410174 57.411824 57.407689 57.405997 57.406007 57.398303 57.405667 57.393731 57.397581 57.394980 57.391218 57.386746 57.400268 57.385413 57.382374 105.843009 561.980883 561.995699</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.644041605924D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5648.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-14T17:27:35.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">Cl Cl O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.013080 -0.013085 -0.138431 -0.267235 -0.267266 -0.584197 -0.584188 0.087552 0.632919 0.632938 -0.452082 -0.452099 -0.344994 -0.344974 -0.232406 -0.232404 -0.266274 -0.266283 -0.234384 -0.234384 0.272264 0.272271 0.268207 0.279333 0.268198 0.279338 0.239589 0.239590 0.255317 0.255318 0.234121 0.234122 0.238346 0.238346</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="74">-9.97311 -9.93843 -9.93842 -9.93004 -9.92999 -9.92621 -9.92620 -9.92396 -9.92396 -9.92330 -9.92330 -9.92140 -9.92140 -9.91557 -9.91556 -9.18497 -9.18497 -7.01057 -7.01057 -6.99708 -6.99707 -6.99675 -6.99674 -0.96311 -0.82262 -0.81557 -0.78224 -0.76433 -0.76294 -0.71356 -0.69510 -0.67721 -0.67706 -0.66439 -0.63303 -0.58302 -0.55886 -0.55720 -0.54188 -0.52165 -0.49274 -0.47703 -0.47131 -0.44495 -0.44347 -0.42328 -0.42035 -0.41983 -0.40637 -0.39725 -0.39088 -0.38950 -0.38326 -0.37017 -0.36519 -0.35607 -0.35380 -0.34566 -0.33950 -0.33138 -0.32604 -0.31624 -0.31431 -0.30788 -0.30685 -0.29762 -0.29113 -0.26987 -0.26954 -0.24474 -0.23618 -0.22574 -0.22367 -0.20782</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="165">-0.08067 -0.06094 -0.05457 -0.05389 -0.04772 -0.02057 -0.02018 0.06516 0.06722 0.08260 0.08920 0.09794 0.10257 0.10860 0.11604 0.12106 0.12728 0.12993 0.13005 0.13438 0.13825 0.13906 0.15012 0.15329 0.16777 0.18851 0.19222 0.19522 0.20793 0.21072 0.21761 0.22020 0.22633 0.24284 0.24339 0.24816 0.25369 0.25690 0.27021 0.27534 0.27849 0.30055 0.30488 0.31392 0.31600 0.32525 0.32855 0.33573 0.33604 0.34401 0.35395 0.35750 0.36014 0.36550 0.36611 0.38230 0.38396 0.38645 0.39129 0.39304 0.39922 0.40546 0.40964 0.41218 0.42361 0.43705 0.43925 0.44367 0.44622 0.44656 0.45465 0.47408 0.47805 0.48839 0.51089 0.51249 0.52257 0.53253 0.53646 0.55434 0.56409 0.56951 0.57399 0.59076 0.60336 0.60531 0.62048 0.62640 0.62989 0.66963 0.67641 0.67718 0.68889 0.69565 0.71558 0.73469 0.73663 0.74682 0.76696 0.78936 0.82093 0.82979 0.84079 0.88061 0.88276 0.88601 0.89568 0.91397 0.91813 0.95588 0.97159 0.97892 0.98164 0.99913 1.01068 1.02975 1.05070 1.05830 1.08979 1.12236 1.12492 1.12975 1.14748 1.14947 1.17869 1.19537 1.24323 1.24948 1.30077 1.33402 1.33551 1.35714 1.44049 1.47474 1.48097 1.48983 1.71334 5.84813 5.90630 5.90753 5.92157 5.92472 5.97421 8.85634 8.86535 22.26322 22.35195 22.44539 22.51977 22.53319 22.55732 22.55755 22.60205 22.61852 22.64079 22.65548 22.66088 22.67315 22.68890 22.72723 22.77437 22.77720 41.53973 217.76182 217.77527</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="244">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="244">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="244">-100.70593 -100.70593 -18.76704 -9.99966 -9.97312 -9.97311 -9.93843 -9.93842 -9.93004 -9.92999 -9.92621 -9.92620 -9.92396 -9.92396 -9.92330 -9.92330 -9.92140 -9.92140 -9.91557 -9.91556 -9.18497 -9.18497 -7.01057 -7.01057 -6.99708 -6.99707 -6.99675 -6.99674 -0.96311 -0.82262 -0.81557 -0.78224 -0.76433 -0.76294 -0.71356 -0.69510 -0.67721 -0.67706 -0.66439 -0.63303 -0.58302 -0.55886 -0.55720 -0.54188 -0.52165 -0.49274 -0.47703 -0.47131 -0.44495 -0.44347 -0.42328 -0.42035 -0.41983 -0.40637 -0.39725 -0.39088 -0.38950 -0.38326 -0.37017 -0.36519 -0.35607 -0.35380 -0.34566 -0.33950 -0.33138 -0.32604 -0.31624 -0.31431 -0.30788 -0.30685 -0.29762 -0.29113 -0.26987 -0.26954 -0.24474 -0.23618 -0.22574 -0.22367 -0.20782 -0.08067 -0.06094 -0.05457 -0.05389 -0.04772 -0.02057 -0.02018 0.06516 0.06722 0.08260 0.08920 0.09794 0.10257 0.10860 0.11604 0.12106 0.12728 0.12993 0.13005 0.13438 0.13825 0.13906 0.15012 0.15329 0.16777 0.18851 0.19222 0.19522 0.20793 0.21072 0.21761 0.22020 0.22633 0.24284 0.24339 0.24816 0.25369 0.25690 0.27021 0.27534 0.27849 0.30055 0.30488 0.31392 0.31600 0.32525 0.32855 0.33573 0.33604 0.34401 0.35395 0.35750 0.36014 0.36550 0.36611 0.38230 0.38396 0.38645 0.39129 0.39304 0.39922 0.40546 0.40964 0.41218 0.42361 0.43705 0.43925 0.44367 0.44622 0.44656 0.45465 0.47408 0.47805 0.48839 0.51089 0.51249 0.52257 0.53253 0.53646 0.55434 0.56409 0.56951 0.57399 0.59076 0.60336 0.60531 0.62048 0.62640 0.62989 0.66963 0.67641 0.67718 0.68889 0.69565 0.71558 0.73469 0.73663 0.74682 0.76696 0.78936 0.82093 0.82979 0.84079 0.88061 0.88276 0.88601 0.89568 0.91397 0.91813 0.95588 0.97159 0.97892 0.98164 0.99913 1.01068 1.02975 1.05070 1.05830 1.08979 1.12236 1.12492 1.12975 1.14748 1.14947 1.17869 1.19537 1.24323 1.24948 1.30077 1.33402 1.33551 1.35714 1.44049 1.47474 1.48097 1.48983 1.71334 5.84813 5.90630 5.90753 5.92157 5.92472 5.97421 8.85634 8.86535 22.26322 22.35195 22.44539 22.51977 22.53319 22.55732 22.55755 22.60205 22.61852 22.64079 22.65548 22.66088 22.67315 22.68890 22.72723 22.77437 22.77720 41.53973 217.76182 217.77527</array>
                        <matrix cols="244"
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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">16  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">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>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                        </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="244">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="244">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   C  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  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="244">0.74383 1.22401 0.97483 1.00977 1.08884 0.93234 1.79874 1.79245 1.79627 0.22759 0.22818 0.22813 0.87222 0.79139 0.83727 0.88292 0.77146 0.85758 0.74383 1.22401 0.97483 1.00977 1.08884 0.93234 1.79874 1.79245 1.79627 0.22759 0.22818 0.22813 0.87227 0.79139 0.83722 0.88300 0.77148 0.85750 1.13254 0.85912 0.98056 0.84867 1.04822 1.06714 1.25159 0.35910 0.20909 0.41768 1.17433 0.81396 0.71929 0.64930 0.84278 0.89447 0.88105 0.01417 0.13001 0.13706 1.17433 0.81396 0.71929 0.64930 0.84278 0.89445 0.88108 0.01416 0.12996 0.13712 1.17425 0.81412 0.72466 0.66439 0.93111 0.85902 0.89792 0.27893 0.07503 0.16603 1.17425 0.81412 0.72466 0.66439 0.93110 0.85903 0.89792 0.27891 0.07507 0.16602 1.17475 0.81378 0.79861 0.36675 0.69852 0.87163 0.84928 0.17351 0.04116 0.11528 1.17440 0.81386 0.75511 0.37922 0.87568 0.88761 0.81925 -0.04448 -0.34336 0.07108 1.17440 0.81386 0.75511 0.37922 0.87569 0.88758 0.81927 -0.04452 -0.34324 0.07099 1.17450 0.81378 0.74039 0.77260 0.87548 0.84127 0.81096 0.13510 0.03913 0.18575 1.17450 0.81378 0.74039 0.77260 0.87553 0.84125 0.81093 0.13510 0.03917 0.18570 1.17437 0.81400 0.75175 0.55432 0.88285 0.92367 0.81159 0.06545 0.20112 0.17067 1.17437 0.81400 0.75175 0.55432 0.88287 0.92364 0.81161 0.06546 0.20112 0.17066 1.17438 0.81406 0.75448 0.52045 0.86498 0.93694 0.81312 0.04943 0.15815 0.14193 1.17438 0.81406 0.75448 0.52045 0.86499 0.93690 0.81314 0.04944 0.15816 0.14191 1.17440 0.81411 0.75351 0.53517 0.88055 0.91356 0.81585 0.10193 0.06037 0.21482 1.17440 0.81411 0.75351 0.53517 0.88055 0.91353 0.81588 0.10187 0.06043 0.21482 1.17442 0.81415 0.75563 0.54105 0.89399 0.89955 0.81068 0.16482 -0.00346 0.18225 1.17442 0.81415 0.75563 0.54105 0.89401 0.89951 0.81069 0.16482 -0.00341 0.18220 0.51306 0.20996 0.51306 0.20996 0.50552 0.22490 0.50691 0.21720 0.50552 0.22490 0.50691 0.21720 0.51746 0.24297 0.51746 0.24297 0.51148 0.23147 0.51148 0.23147 0.51515 0.25065 0.51515 0.25065 0.51465 0.24806 0.51465 0.24806</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">Cl Cl O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">-0.057824 -0.057823 -0.173733 -0.256428 -0.256428 -0.585476 -0.585478 0.096734 0.611640 0.611641 -0.388953 -0.388952 -0.349783 -0.349785 -0.227919 -0.227919 -0.264267 -0.264267 -0.233063 -0.233063 0.276980 0.276979 0.269582 0.275891 0.269583 0.275891 0.239574 0.239574 0.257056 0.257056 0.234200 0.234200 0.237290 0.237290</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">5.49763715e-05 -2.96137277e-01 -3.33032622e-05</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">0.0001 -0.7527 -0.0001</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.7527</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-110.1545 -146.7406 -127.5995</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0040 11.9848 -0.0010</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.0104 -18.5757 0.5653 0.0040 11.9848 -0.0010</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0069 85.3752 0.0260 0.0026 30.9800 0.0048 -0.0084 69.6648 -0.0102 -5.3316</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4659.1606 -3168.4025 -853.0725 -0.1507 -86.7239 -0.0185 -0.2310 -425.0655 -0.1927 -1189.8655 -935.2458 -601.5562 -0.0200 -96.1476 -0.0195</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">-1650.4024147</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.34E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.014E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">13.3902781,-13.8106011,0.420323,0.002952,8.9104015,-0.0007074</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H14Cl2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.000055 -0.2961373 -0.0000333</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="-1.59549237"
                        y3="-2.81177067"
                        z3="1.03283797">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000004190 0.000008707 -0.000008348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000004300 0.000008775 0.000008329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000000967 0.000049012 0.000000519</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000001896 0.000005830 0.000002819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000002043 0.000006448 -0.000003261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000001255 0.000006575 -0.000001853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000000061 0.000005735 0.000002951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000003045 -0.000065292 -0.000001253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000002391 0.000005545 0.000000742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000002006 0.000005446 0.000000182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000003784 -0.000016652 0.000002851</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000003503 -0.000016867 -0.000003038</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000003261 -0.000003051 0.000000978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000003269 -0.000002933 -0.000001171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000004327 0.000002936 -0.000002122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000004377 0.000002948 0.000002036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000001105 -0.000002073 -0.000004607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001196 -0.000002123 0.000004527</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001588 0.000005902 -0.000002812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001435 0.000005943 0.000003003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000960 -0.000003031 -0.000003302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001188 -0.000002859 0.000003164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002488 -0.000000927 0.000000516</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000086 0.000000949 -0.000001830</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000002389 -0.000000221 -0.000000197</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000418 0.000000583 0.000001641</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000828 -0.000000739 -0.000003192</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000959 -0.000000774 0.000002878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000822 0.000000199 -0.000003110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000887 0.000000241 0.000003067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000002621 0.000000005 -0.000003562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000002609 0.000000035 0.000003545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000001107 -0.000002166 -0.000002393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000001047 -0.000002104 0.000002302</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.59627758"
                        y3="-2.81100159"
                        z3="-1.03360379"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.00060975"
                        y3="3.75990654"
                        z3="0.00053094"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.59314362"
                        y3="0.16669986"
                        z3="0.54002615"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.59305537"
                        y3="0.16703417"
                        z3="-0.53997016"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.59280618"
                        y3="1.61215044"
                        z3="1.10141815"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.59228149"
                        y3="1.61264658"
                        z3="-1.10095029"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.00039714"
                        y3="2.50595117"
                        z3="0.00036305"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.92321173"
                        y3="-0.23666267"
                        z3="-0.09262757"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.92324548"
                        y3="-0.23610835"
                        z3="0.09256751"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.46068306"
                        y3="-1.54336325"
                        z3="0.02989189"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.46109511"
                        y3="-1.54261994"
                        z3="-0.03030409"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.69161701"
                        y3="0.6823444"
                        z3="-0.86231411"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.69137949"
                        y3="0.68291049"
                        z3="0.86251045"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.66865956"
                        y3="-1.94016434"
                        z3="-0.57757149"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.66918178"
                        y3="-1.9392386"
                        z3="0.57705945"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.90260827"
                        y3="0.31349392"
                        z3="-1.48357988"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.90247391"
                        y3="0.3142405"
                        z3="1.48368252"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.39373795"
                        y3="-1.00424905"
                        z3="-1.34646812"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.39398491"
                        y3="-1.0033235"
                        z3="1.34621552"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.35036039"
                        y3="-0.56278049"
                        z3="1.32874489"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.35049045"
                        y3="-0.5622928"
                        z3="-1.3288979"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.06712901"
                        y3="1.68619295"
                        z3="1.98755562"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.58346454"
                        y3="1.98009131"
                        z3="1.41697283"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.06768128"
                        y3="1.68673787"
                        z3="-1.9870631"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.58282594"
                        y3="1.98098029"
                        z3="-1.41640301"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.34175872"
                        y3="1.71555466"
                        z3="-0.96492005"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.34121946"
                        y3="1.71599013"
                        z3="0.96540046"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.0350442"
                        y3="-2.96220545"
                        z3="-0.44520759"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.03586149"
                        y3="-2.96113827"
                        z3="0.44441977"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.46226264"
                        y3="1.05237808"
                        z3="-2.06661819"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.46191033"
                        y3="1.05312668"
                        z3="2.06692737"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.33337481"
                        y3="-1.30398872"
                        z3="-1.82193099"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.33370339"
                        y3="-1.30292234"
                        z3="1.82160579"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">291.0872999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H14Cl2O/c18-16-7-3-1-5-12(16)14-9-11(20)10-15(14)13-6-2-4-8-17(13)19/h1-8,14-15H,9-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,20,13,14,15,16,6,7,8,9,10,4,5,11,12,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.3,17.3,20.1/rA:34ClClO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6s7;s4;s5;s1s9;s2s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s4;s5;s6;s6;s7;s7;s13;s14;s15;s16;s17;s18;s19;s20;/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-KIMIK2081</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000254056</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H14Cl2O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-1.59549"
                        y3="-2.81177"
                        z3="1.03284"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.59628"
                        y3="-2.8110"
                        z3="-1.0336"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.00061"
                        y3="3.75991"
                        z3="0.00053"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.59314"
                        y3="0.1667"
                        z3="0.54003"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.59306"
                        y3="0.16703"
                        z3="-0.53997"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.59281"
                        y3="1.61215"
                        z3="1.10142"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.59228"
                        y3="1.61265"
                        z3="-1.10095"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.0004"
                        y3="2.50595"
                        z3="0.00036"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.92321"
                        y3="-0.23666"
                        z3="-0.09263"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.92325"
                        y3="-0.23611"
                        z3="0.09257"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.46068"
                        y3="-1.54336"
                        z3="0.02989"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.4611"
                        y3="-1.54262"
                        z3="-0.0303"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.69162"
                        y3="0.68234"
                        z3="-0.86231"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.69138"
                        y3="0.68291"
                        z3="0.86251"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.66866"
                        y3="-1.94016"
                        z3="-0.57757"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.66918"
                        y3="-1.93924"
                        z3="0.57706"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.90261"
                        y3="0.31349"
                        z3="-1.48358"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.90247"
                        y3="0.31424"
                        z3="1.48368"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.39374"
                        y3="-1.00425"
                        z3="-1.34647"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.39398"
                        y3="-1.00332"
                        z3="1.34622"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.35036"
                        y3="-0.56278"
                        z3="1.32875"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.35049"
                        y3="-0.56229"
                        z3="-1.3289"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.06713"
                        y3="1.68619"
                        z3="1.98756"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.58347"
                        y3="1.98009"
                        z3="1.41697"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.06768"
                        y3="1.68674"
                        z3="-1.98706"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.58283"
                        y3="1.98098"
                        z3="-1.4164"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.34176"
                        y3="1.71556"
                        z3="-0.96492"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.34122"
                        y3="1.71599"
                        z3="0.9654"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.03504"
                        y3="-2.96221"
                        z3="-0.44521"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.03586"
                        y3="-2.96114"
                        z3="0.44442"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.46226"
                        y3="1.05238"
                        z3="-2.06662"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.46191"
                        y3="1.05313"
                        z3="2.06693"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.33338"
                        y3="-1.30399"
                        z3="-1.82193"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.3337"
                        y3="-1.30292"
                        z3="1.82161"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
               </bondArray>
               <formula concise="C17H14Cl2O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">291.0872999999998</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/C17H14Cl2O/c18-16-7-3-1-5-12(16)14-9-11(20)10-15(14)13-6-2-4-8-17(13)19/h1-8,14-15H,9-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,20,13,14,15,16,6,7,8,9,10,4,5,11,12,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.3,17.3,20.1/rA:34ClClO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6s7;s4;s5;s1s9;s2s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s4;s5;s6;s6;s7;s7;s13;s14;s15;s16;s17;s18;s19;s20;/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-2101.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=000254056-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">000254056</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">35 35 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">34.9688527 34.9688527 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 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="34">3 3 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">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">0.000147 0.000053 0.011390 0.004545</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.765891e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1739.4547531434</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">244</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">560</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">244</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">79</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">79</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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="-1.595492"
                                 y3="-2.811771"
                                 z3="1.032838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.596278"
                                 y3="-2.811002"
                                 z3="-1.033604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.00061"
                                 y3="3.759907"
                                 z3="0.000531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.593144"
                                 y3="0.1667"
                                 z3="0.540026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.593055"
                                 y3="0.167034"
                                 z3="-0.53997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.592806"
                                 y3="1.61215"
                                 z3="1.101418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.592281"
                                 y3="1.612647"
                                 z3="-1.10095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.000397"
                                 y3="2.505951"
                                 z3="0.000363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.923212"
                                 y3="-0.236663"
                                 z3="-0.092628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.923245"
                                 y3="-0.236108"
                                 z3="0.092568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.460683"
                                 y3="-1.543363"
                                 z3="0.029892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.461095"
                                 y3="-1.54262"
                                 z3="-0.030304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.691617"
                                 y3="0.682344"
                                 z3="-0.862314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.691379"
                                 y3="0.68291"
                                 z3="0.86251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.66866"
                                 y3="-1.940164"
                                 z3="-0.577571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.669182"
                                 y3="-1.939239"
                                 z3="0.577059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.902608"
                                 y3="0.313494"
                                 z3="-1.48358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.902474"
                                 y3="0.314241"
                                 z3="1.483683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.393738"
                                 y3="-1.004249"
                                 z3="-1.346468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.393985"
                                 y3="-1.003324"
                                 z3="1.346216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.35036"
                                 y3="-0.56278"
                                 z3="1.328745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.35049"
                                 y3="-0.562293"
                                 z3="-1.328898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.067129"
                                 y3="1.686193"
                                 z3="1.987556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.583465"
                                 y3="1.980091"
                                 z3="1.416973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.067681"
                                 y3="1.686738"
                                 z3="-1.987063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.582826"
                                 y3="1.98098"
                                 z3="-1.416403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.341759"
                                 y3="1.715555"
                                 z3="-0.96492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.341219"
                                 y3="1.71599"
                                 z3="0.9654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.035044"
                                 y3="-2.962205"
                                 z3="-0.445208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.035861"
                                 y3="-2.961138"
                                 z3="0.44442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.462263"
                                 y3="1.052378"
                                 z3="-2.066618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.46191"
                                 y3="1.053127"
                                 z3="2.066927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.333375"
                                 y3="-1.303989"
                                 z3="-1.821931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.333703"
                                 y3="-1.302922"
                                 z3="1.821606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                        </bondArray>
                        <formula concise="C17H14Cl2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">291.0872999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H14Cl2O/c18-16-7-3-1-5-12(16)14-9-11(20)10-15(14)13-6-2-4-8-17(13)19/h1-8,14-15H,9-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,20,13,14,15,16,6,7,8,9,10,4,5,11,12,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.3,17.3,20.1/rA:34ClClO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6s7;s4;s5;s1s9;s2s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s4;s5;s6;s6;s7;s7;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 3.802312 0.000000 6.840779 6.840784 0.000000 3.181015 4.017037 3.681479 0.000000 4.017056 3.181011 3.681483 1.604201 0.000000 4.536646 5.377237 2.485057 1.550641 2.487726 0.000000 5.377255 4.536653 2.485056 2.487729 1.550644 2.500971 0.000000 5.646990 5.646986 1.253956 2.472788 2.472787 1.536929 1.536929 0.000000 2.829356 4.460882 4.435950 1.527100 2.587409 2.571738 3.280909 3.350790 0.000000 4.460903 2.829355 4.435969 2.587409 1.527100 3.280907 2.571740 3.350789 3.850913 0.000000 1.833934 4.381423 5.846152 2.583071 3.546197 3.820261 4.534291 4.738230 1.418221 4.575114 0.000000 4.381428 1.833934 5.846173 3.546185 2.583070 4.534278 3.820269 4.738229 4.575102 1.418222 4.922146 0.000000 4.123340 5.533430 4.178207 2.576050 3.340437 3.020892 3.421461 3.363394 1.423881 4.801282 2.408969 5.673900 0.000000 5.533450 4.123338 4.178244 3.340443 2.576052 3.421467 3.020894 3.363396 4.801287 1.423880 5.673913 2.408969 5.652580 0.000000 2.766070 5.355922 6.802911 3.891876 4.754357 4.989871 5.572433 5.792935 2.486699 5.884071 1.409138 6.166963 2.813048 7.028830 0.000000 5.355916 2.766069 6.802942 4.754343 3.891876 5.572419 4.989883 5.792936 5.884056 2.486701 6.166957 1.409138 7.028816 2.813049 7.428129 0.000000 4.628437 6.340560 5.413496 3.881892 4.595959 4.395852 4.694489 4.715528 2.481014 6.060270 2.796008 6.786301 1.410149 7.008657 2.440196 8.164131 0.000000 6.340571 4.628436 5.413540 4.595959 3.881893 4.694490 4.395858 4.715531 6.060270 2.481014 6.786307 2.796008 7.008654 1.410150 8.164140 2.440198 8.350087 0.000000 4.093704 6.264386 6.619000 4.401647 5.185600 5.223483 5.636383 5.782465 2.874857 6.524196 2.433457 7.000776 2.444630 7.610846 1.411693 8.341753 1.412960 8.864271 0.000000 6.264385 4.093703 6.619041 5.185591 4.401648 5.636374 5.223493 5.782467 6.524187 2.874858 7.000773 2.433457 7.610837 2.444632 8.341755 1.411694 8.864266 1.412961 9.191008 0.000000 2.587639 3.797972 4.535648 1.101437 2.216925 2.200177 3.394771 3.362169 2.144882 2.608472 2.664963 3.272824 3.439848 3.319834 4.067228 4.314671 4.614704 4.345086 4.868323 4.764787 0.000000 3.797999 2.587640 4.535644 2.216924 1.101437 3.394767 2.200179 3.362169 2.608471 2.144882 3.272843 2.664965 3.319825 3.439849 4.314694 4.067231 4.345086 4.614706 4.764801 4.868326 2.748501 0.000000 4.889527 5.629429 2.872829 2.200037 2.995468 1.107356 3.133698 2.150697 3.462080 3.275880 4.544482 4.497562 4.091473 3.026383 5.804004 5.301702 5.449027 4.104389 6.184944 5.134832 2.380380 4.016821 0.000000 4.807249 6.250653 2.771188 2.244584 3.442970 1.102887 3.347958 2.188474 2.703391 4.354607 3.886931 5.555409 2.847332 4.501600 4.867714 6.607337 4.070525 5.733675 4.943736 6.680994 2.827459 4.212328 1.770989 0.000000 5.629440 4.889531 2.872814 2.995464 2.200034 3.133693 1.107355 2.150697 3.275874 3.462079 4.497568 4.544488 3.026369 4.091473 5.301711 5.804014 4.104383 5.449033 5.134836 6.184953 4.016817 2.380376 3.976905 3.737796 0.000000 6.250676 4.807266 2.771201 3.442974 2.244589 3.347959 1.102887 2.188473 4.354609 2.703397 5.555423 3.886950 4.501592 2.847336 6.607353 4.867740 5.733673 4.070539 6.681003 4.943759 4.212334 2.827463 3.737803 4.248932 1.770990 0.000000 5.004461 6.000214 3.254604 2.778753 3.345390 2.709111 2.938994 2.653012 2.178814 4.808069 3.409449 5.878488 1.095652 5.453287 3.908323 7.201849 2.161257 6.851991 3.428342 7.622591 3.797022 3.545317 3.810606 2.513643 2.493399 3.959376 0.000000 6.000238 5.004459 3.254648 3.345404 2.778755 2.939011 2.709108 2.653017 4.808082 2.178813 5.878505 3.409448 5.453293 1.095652 7.201866 3.908324 6.851998 2.161258 7.622603 3.428343 3.545336 3.797022 2.493427 3.959395 3.810603 2.513636 5.065217 0.000000 2.856338 5.663997 7.852524 4.754725 5.587523 5.930074 6.539985 6.810113 3.465938 6.574345 2.171968 6.662371 3.906598 7.761556 1.093766 7.838787 3.438889 8.801131 2.185068 8.837134 4.741418 5.076750 6.659862 5.822735 6.303170 7.545778 5.001875 8.033185 0.000000 5.663981 2.856337 7.852553 5.587504 4.754724 6.539967 5.930086 6.810112 6.574324 3.465939 6.662357 2.171968 7.761538 3.906599 7.838782 1.093766 8.801119 3.438890 8.837128 2.185069 5.076720 4.741421 6.303157 7.545756 6.659874 5.822763 8.033165 5.001875 8.119787 0.000000 5.723343 7.259390 5.613392 4.748589 5.354505 5.032146 5.176372 5.127722 3.464829 6.862725 3.890957 7.668994 2.173122 7.738921 3.435458 9.058653 1.095033 9.116924 2.180144 9.711152 5.571801 5.129716 6.111746 4.613408 4.440844 6.150462 2.479935 7.478027 4.350674 9.727884 0.000000 7.259400 5.723341 5.613442 5.354507 4.748591 5.176376 5.032150 5.127725 6.862727 3.464829 7.669000 3.890956 7.738920 2.173122 9.058660 3.435459 9.116925 1.095032 9.711157 2.180144 5.129718 5.571803 4.440853 6.150468 6.111750 4.613418 7.478022 2.479935 9.727895 4.350675 9.834992 0.000000 4.939118 7.135309 7.576463 5.496504 6.239383 6.286719 6.643792 6.802724 3.969746 7.580515 3.426209 8.001290 3.441696 8.691989 2.173575 9.338347 2.185824 9.942166 1.094910 10.234700 5.941935 5.753218 7.253883 5.944536 6.057991 7.667419 4.336113 8.705681 2.516090 9.780852 2.524118 10.799390 0.000000 7.135301 4.939117 7.576506 6.239371 5.496504 6.643781 6.286729 6.802725 7.580502 3.969747 8.001281 3.426208 8.691977 3.441696 9.338344 2.173575 9.942158 2.185824 10.234696 1.094908 5.753199 5.941937 6.057982 7.667406 7.253894 5.944560 8.705668 4.336113 9.780853 2.516091 10.799383 2.524118 11.272174 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H14Cl2O</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="1.37994"
                                 y3="-2.36442"
                                 z3="-1.307727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.379943"
                                 y3="-2.364407"
                                 z3="1.307733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.00003"
                                 y3="4.20688"
                                 z3="-0.000009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.484303"
                                 y3="0.613835"
                                 z3="-0.639381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.484309"
                                 y3="0.613845"
                                 z3="0.639388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.381098"
                                 y3="2.059363"
                                 z3="-1.191002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.381098"
                                 y3="2.05938"
                                 z3="1.190996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.000002"
                                 y3="2.952924"
                                 z3="-0.000009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.907709"
                                 y3="0.210581"
                                 z3="-0.260786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.907718"
                                 y3="0.210594"
                                 z3="0.260798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.413853"
                                 y3="-1.096023"
                                 z3="-0.479774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.413857"
                                 y3="-1.096014"
                                 z3="0.479776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.80384"
                                 y3="1.129595"
                                 z3="0.355493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.803849"
                                 y3="1.129605"
                                 z3="-0.355482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.71262"
                                 y3="-1.492729"
                                 z3="-0.103608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.712618"
                                 y3="-1.492728"
                                 z3="0.1036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.108091"
                                 y3="0.760838"
                                 z3="0.744681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.108098"
                                 y3="0.760843"
                                 z3="-0.74468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.566009"
                                 y3="-0.556814"
                                 z3="0.519823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.566009"
                                 y3="-0.556814"
                                 z3="-0.519832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.101418"
                                 y3="-0.115572"
                                 z3="-1.370495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.101427"
                                 y3="-0.115555"
                                 z3="1.370511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.429815"
                                 y3="2.133431"
                                 z3="-1.941449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.29727"
                                 y3="2.427493"
                                 z3="-1.682399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.42982"
                                 y3="2.133446"
                                 z3="1.941437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.297264"
                                 y3="2.427524"
                                 z3="1.682391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.478532"
                                 y3="2.16274"
                                 z3="0.520537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.478544"
                                 y3="2.162751"
                                 z3="-0.520524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.048729"
                                 y3="-2.514698"
                                 z3="-0.300929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.048723"
                                 y3="-2.514699"
                                 z3="0.300913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.764872"
                                 y3="1.499724"
                                 z3="1.21562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.764878"
                                 y3="1.499727"
                                 z3="-1.215621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.576804"
                                 y3="-0.856481"
                                 z3="0.815321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.576799"
                                 y3="-0.856485"
                                 z3="-0.815341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                        </bondArray>
                        <formula concise="C17H14Cl2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">291.0872999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H14Cl2O/c18-16-7-3-1-5-12(16)14-9-11(20)10-15(14)13-6-2-4-8-17(13)19/h1-8,14-15H,9-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,20,13,14,15,16,6,7,8,9,10,4,5,11,12,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.3,17.3,20.1/rA:34ClClO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6s7;s4;s5;s1s9;s2s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s4;s5;s6;s6;s7;s7;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3920547 0.2331240 0.1670260</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= 12246 NPrTT= 61186 LenC2= 10851 LenP2D= 34484.</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= 244 RedAO= T EigKep= 7.21D-04 NBF= 244</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244</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= 237 238 239 239 239 MxSgAt= 34 MxSgA2= 34.</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">-1650.05480409327</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.06329475929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008490666014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.30450732062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.241212561337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.23022336906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.074283951564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.39683347900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.166610109938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.40167890906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004845430060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.40251945449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000840545434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.40259370326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074248770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.40260105622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007352963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.40249003572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000111020504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.40249411626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004080543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.40249175109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002365174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.40249513193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003380841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.40249522298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000091048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.40249522627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.40249522639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.40249522633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1650.40249522641</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">-1650.40249523</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">1.644041282907e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.362972605358e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.329074074081e+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=      200554 IEndB=      200554 NGot=   402653184 MDV=   402529051</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402529051 LenY=   402469074</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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 402652596 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= 800000000 NMat= 105 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= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 4.10D+02 9.30D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 8.42D+01 1.53D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 4.67D-01 6.76D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 3.50D-04 1.58D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">83 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 8.28D-08 2.76D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 1.57D-11 3.38D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 3.38D-15 3.75D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 507 with 105 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 193.42 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">244.350 0.000 211.958 34.174 0.000 123.941</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">411.640 0.001 437.463 87.252 0.001 221.928</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">PT4280.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-14T17:45:35.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-100.70594 -100.70594 -18.76704 -9.99967 -9.97312 -9.97311 -9.93842 -9.93841 -9.93003 -9.92998 -9.92621 -9.92620 -9.92396 -9.92396 -9.92330 -9.92330 -9.92140 -9.92140 -9.91557 -9.91557 -9.18498 -9.18498 -7.01058 -7.01058 -6.99709 -6.99709 -6.99676 -6.99676 -0.96311 -0.82262 -0.81557 -0.78223 -0.76434 -0.76294 -0.71356 -0.69510 -0.67721 -0.67706 -0.66439 -0.63303 -0.58302 -0.55886 -0.55720 -0.54188 -0.52165 -0.49273 -0.47704 -0.47132 -0.44495 -0.44347 -0.42328 -0.42035 -0.41984 -0.40637 -0.39725 -0.39089 -0.38950 -0.38326 -0.37017 -0.36519 -0.35607 -0.35380 -0.34566 -0.33949 -0.33138 -0.32604 -0.31624 -0.31431 -0.30788 -0.30685 -0.29763 -0.29113 -0.26988 -0.26955 -0.24474 -0.23618 -0.22574 -0.22367 -0.20782</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="165">-0.08068 -0.06095 -0.05457 -0.05389 -0.04772 -0.02057 -0.02018 0.06516 0.06721 0.08259 0.08919 0.09794 0.10257 0.10860 0.11605 0.12105 0.12727 0.12993 0.13003 0.13438 0.13824 0.13906 0.15012 0.15329 0.16776 0.18847 0.19222 0.19523 0.20792 0.21071 0.21758 0.22019 0.22631 0.24283 0.24338 0.24814 0.25369 0.25690 0.27019 0.27535 0.27849 0.30054 0.30488 0.31385 0.31599 0.32526 0.32852 0.33569 0.33607 0.34400 0.35393 0.35749 0.36014 0.36550 0.36612 0.38226 0.38393 0.38643 0.39132 0.39310 0.39923 0.40545 0.40968 0.41218 0.42364 0.43705 0.43926 0.44366 0.44622 0.44656 0.45466 0.47413 0.47808 0.48838 0.51089 0.51248 0.52257 0.53254 0.53645 0.55431 0.56406 0.56961 0.57398 0.59078 0.60336 0.60529 0.62052 0.62643 0.62989 0.66964 0.67642 0.67719 0.68887 0.69566 0.71562 0.73476 0.73668 0.74684 0.76694 0.78937 0.82094 0.82982 0.84079 0.88062 0.88275 0.88603 0.89566 0.91398 0.91813 0.95586 0.97159 0.97895 0.98164 0.99913 1.01066 1.02972 1.05073 1.05831 1.08977 1.12235 1.12492 1.12975 1.14746 1.14949 1.17870 1.19536 1.24325 1.24949 1.30074 1.33403 1.33552 1.35711 1.44050 1.47477 1.48102 1.48984 1.71332 5.84812 5.90626 5.90753 5.92156 5.92472 5.97424 8.85633 8.86534 22.26322 22.35195 22.44538 22.51977 22.53319 22.55732 22.55755 22.60205 22.61852 22.64080 22.65548 22.66088 22.67315 22.68890 22.72724 22.77438 22.77720 41.53972 217.76181 217.77526</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">Cl Cl O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">-0.057758 -0.057758 -0.173695 -0.256221 -0.256221 -0.585790 -0.585791 0.096737 0.611935 0.611935 -0.389221 -0.389219 -0.350029 -0.350032 -0.227947 -0.227947 -0.264202 -0.264201 -0.233098 -0.233098 0.276950 0.276950 0.269673 0.275986 0.269673 0.275985 0.239622 0.239622 0.257080 0.257080 0.234189 0.234189 0.237310 0.237310</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">Cl Cl O 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="20">-0.057758 -0.057758 -0.173695 0.020729 0.020729 -0.040131 -0.040132 0.096737 0.611935 0.611935 -0.389221 -0.389219 -0.110407 -0.110410 0.029133 0.029133 -0.030012 -0.030012 0.004212 0.004212</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.21590235e-05 -2.96214280e-01 -4.72408650e-06</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.44350445e+02 1.34209579e-04 2.11958121e+02 3.41743557e+01 2.15244516e-04 1.23940919e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
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                     <module cmlx:templateRef="lowfreq">
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                               dictRef="g:1716.lowfreq"
                               size="9">-6.4293 -0.0010 -0.0002 0.0023 5.1411 9.5144 26.1238 29.3163 54.9559</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                        y3="0.682344"
                        z3="-0.862314"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.691379"
                        y3="0.68291"
                        z3="0.86251"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.66866"
                        y3="-1.940164"
                        z3="-0.577571"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.669182"
                        y3="-1.939239"
                        z3="0.577059"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.902608"
                        y3="0.313494"
                        z3="-1.48358"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.902474"
                        y3="0.314241"
                        z3="1.483683"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.393738"
                        y3="-1.004249"
                        z3="-1.346468"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.393985"
                        y3="-1.003324"
                        z3="1.346216"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.35036"
                        y3="-0.56278"
                        z3="1.328745"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.35049"
                        y3="-0.562293"
                        z3="-1.328898"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.067129"
                        y3="1.686193"
                        z3="1.987556"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.583465"
                        y3="1.980091"
                        z3="1.416973"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.067681"
                        y3="1.686738"
                        z3="-1.987063"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.582826"
                        y3="1.98098"
                        z3="-1.416403"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.341759"
                        y3="1.715555"
                        z3="-0.96492"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.341219"
                        y3="1.71599"
                        z3="0.9654"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.035044"
                        y3="-2.962205"
                        z3="-0.445208"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.035861"
                        y3="-2.961138"
                        z3="0.44442"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.462263"
                        y3="1.052378"
                        z3="-2.066618"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.46191"
                        y3="1.053127"
                        z3="2.066927"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.333375"
                        y3="-1.303989"
                        z3="-1.821931"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.333703"
                        y3="-1.302922"
                        z3="1.821606"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">291.0872999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H14Cl2O/c18-16-7-3-1-5-12(16)14-9-11(20)10-15(14)13-6-2-4-8-17(13)19/h1-8,14-15H,9-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,19,20,13,14,15,16,6,7,8,9,10,4,5,11,12,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.3,17.3,20.1/rA:34ClClO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6s7;s4;s5;s1s9;s2s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s4;s5;s6;s6;s7;s7;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
