<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000236200</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="1.85033"
                        y3="-0.28229"
                        z3="2.28738"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.96514"
                        y3="-0.6807"
                        z3="-1.94964"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.49858"
                        y3="-2.77869"
                        z3="0.60823"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.33223"
                        y3="0.57017"
                        z3="-1.21603"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.79175"
                        y3="1.26324"
                        z3="0.84639"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.14066"
                        y3="-0.77092"
                        z3="-0.40471"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.26302"
                        y3="0.46185"
                        z3="0.11516"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.93376"
                        y3="-0.94984"
                        z3="0.17137"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.64763"
                        y3="0.55354"
                        z3="-0.24972"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.10474"
                        y3="-1.66811"
                        z3="-0.14523"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.55398"
                        y3="1.65205"
                        z3="0.34197"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.31569"
                        y3="1.77618"
                        z3="-0.39989"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.31742"
                        y3="-3.12327"
                        z3="-0.22718"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.32687"
                        y3="-1.5823"
                        z3="0.47985"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.21448"
                        y3="2.86568"
                        z3="0.19408"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.57718"
                        y3="2.93051"
                        z3="-0.17415"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.53098"
                        y3="-0.67407"
                        z3="0.66815"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.3144"
                        y3="-0.25418"
                        z3="-0.33658"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.50645"
                        y3="0.59843"
                        z3="-0.12177"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.08324"
                        y3="-1.00596"
                        z3="-0.65964"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.49401"
                        y3="1.63081"
                        z3="0.6351"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.36365"
                        y3="1.81665"
                        z3="-0.67926"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.55174"
                        y3="-3.45977"
                        z3="-1.24847"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.39457"
                        y3="-3.67179"
                        z3="0.0762"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.11725"
                        y3="-3.47729"
                        z3="0.43957"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.67332"
                        y3="3.79633"
                        z3="0.36694"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.05044"
                        y3="3.90605"
                        z3="-0.27886"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.14464"
                        y3="1.13641"
                        z3="-1.08709"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
               </bondArray>
               <formula concise="C13H9Cl2NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">289.04999999999984</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/C13H9Cl2NO3/c1-6-9(7-4-2-3-5-8(7)16-6)12(17)10(14)11(15)13(18)19/h2-5,16,18H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,16,11,12,10,7,9,8,17,18,14,19,1,2,6,3,4,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,19.1/rA:28ClClO1OO1NC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s7;s6s7;s6s8;s7;s9;s10;s3s8;s11;s12s15;s1s14;s2s17;s4s5s18;s6;s11;s12;s13;s13;s13;s15;s16;s4;/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-8050.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=000236200.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000236200</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="28">3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 10 11 11 12 12 13 13 13 14 15 15 16 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">17 18 14 19 28 19 9 10 20 8 9 11 10 14 12 13 15 21 16 22 23 24 25 17 16 26 27 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.6963 1.7047 1.2155 1.3712 0.9986 1.2086 1.4217 1.3948 1.0043 1.4507 1.4348 1.4038 1.4097 1.4437 1.4013 1.4729 1.3896 1.0884 1.3888 1.0853 1.1005 1.1156 1.0998 1.5199 1.4131 1.0903 1.0893 1.3415 1.4812</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">19 9 9 10 8 8 9 7 7 10 6 6 7 6 6 8 7 7 15 9 9 16 10 10 10 23 23 24 3 3 8 11 11 16 12 12 15 1 1 14 2 2 17 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">28 10 20 20 9 11 11 10 14 14 7 12 12 8 13 13 15 21 21 16 22 22 23 24 25 24 25 25 8 17 17 16 26 26 15 27 27 14 18 18 17 19 19 5 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">112.0372 108.7477 124.8298 126.4225 106.9219 134.7603 118.3144 107.373 129.2543 123.3724 107.6283 129.4793 122.8921 109.3274 121.1917 129.4801 118.8936 120.8826 120.2227 117.0171 121.3617 121.6211 112.6097 110.5594 112.9102 106.1507 108.018 106.1683 125.2489 117.5918 117.1578 121.7473 119.5157 118.7369 121.1328 119.8478 119.0192 113.9171 122.1889 123.8418 120.7142 116.4959 122.7886 120.5606 110.9206 128.5185</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">28 28 10 10 20 20 9 9 20 20 9 9 11 11 8 8 11 11 8 8 9 9 7 7 14 14 7 7 10 10 6 6 7 7 6 6 6 8 8 8 7 7 21 21 9 9 22 22 3 3 8 8 11 11 26 26 1 1 14 14 2 2 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">19 19 9 9 9 9 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 14 14 14 14 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">5 18 7 12 7 12 8 13 8 13 10 14 10 14 6 12 6 12 15 21 15 21 6 13 6 13 3 17 3 17 16 22 16 22 23 24 25 23 24 25 16 26 16 26 15 27 15 27 1 18 1 18 12 27 12 27 2 19 2 19 4 5 4 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">0.4822 -179.7035 0.0754 -179.7144 -179.9303 0.2798 -0.3274 179.9643 179.6785 -0.0298 -0.3899 179.4228 178.9015 -1.2858 0.1947 -179.9984 -179.2337 0.5731 -179.7583 -0.1425 -0.5283 179.0875 0.445 -179.8782 -179.3813 0.2955 173.9449 -5.5882 -6.2692 174.1978 179.5509 -0.3923 -0.2106 179.8463 65.0423 -176.4015 -57.6256 -114.6011 3.9551 122.731 0.159 -179.9501 -179.4594 0.4315 -0.1832 179.9451 179.7598 -0.1119 -83.7746 93.6426 95.7952 -86.7877 0.2139 -179.9134 -179.6778 0.1949 179.5092 -0.9151 2.2992 -178.125 -17.7372 162.0584 162.6703 -17.534</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">149</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 9870 NPrTT= 49879 LenC2= 8691 LenP2D= 27760.</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= 224 RedAO= T EigKep= 5.52D-04 NBF= 224</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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 13 out of a maximum of 149</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="78">0.00130 0.00423 0.00994 0.01367 0.01535 0.01577 0.01616 0.01683 0.01757 0.01843 0.01860 0.02019 0.02050 0.02069 0.02076 0.02101 0.02146 0.02156 0.02167 0.02515 0.02575 0.04254 0.05873 0.07350 0.07533 0.12203 0.15402 0.15956 0.16000 0.16000 0.16002 0.16011 0.16021 0.16068 0.16110 0.21985 0.22698 0.23688 0.24205 0.24339 0.24612 0.24944 0.25000 0.25018 0.25241 0.25608 0.26102 0.28033 0.29934 0.31662 0.32869 0.33622 0.33720 0.33955 0.34781 0.34903 0.35089 0.35256 0.35401 0.35670 0.36644 0.37529 0.39893 0.40343 0.41663 0.42442 0.42808 0.44796 0.45209 0.46568 0.46996 0.47337 0.48124 0.49630 0.49973 0.60458 0.87343 1.00016</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.47180410D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00259667 0.00000435 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000279 0.00000003 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="139">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="139">3.41584 3.44637 2.41008 2.63963 1.88115 2.37008 2.66109 2.61755 1.92694 2.77659 2.71164 2.68149 2.68867 2.74812 2.66125 2.83472 2.66481 2.06439 2.66498 2.07006 2.09215 2.07667 2.09184 2.88825 2.68850 2.06968 2.06956 2.57912 2.80837 1.89105 1.93601 2.18049 2.16669 1.86199 2.36125 2.05994 1.87026 2.25510 2.15780 1.87017 2.25726 2.15576 1.88635 2.11098 2.28584 2.07848 2.11824 2.08646 2.04430 2.12525 2.11364 1.93938 1.91206 1.94084 1.89408 1.87864 1.89762 2.19321 2.01560 2.07389 2.12124 2.08149 2.08045 2.10665 2.08841 2.08813 1.94765 2.14975 2.18113 2.02371 2.04154 2.21792 2.13311 1.95976 2.19029 0.00994 -3.13654 -0.00006 -3.14048 -3.14141 0.00136 -0.00062 -3.13738 3.14073 0.00397 -0.00105 3.13385 3.13661 -0.01168 0.00068 3.14119 -3.13777 0.00273 -3.14005 -0.00119 -0.00273 3.13613 0.00102 3.13713 -3.13434 0.00176 3.12630 0.01960 -0.02297 -3.12967 3.13948 -0.00224 -0.00077 3.14069 1.06949 -3.12095 -1.02287 -2.06602 0.02673 2.12481 0.00094 3.14070 -3.13797 0.00179 -0.00115 3.14152 3.14058 0.00006 -1.54646 1.49403 1.56372 -1.67898 0.00108 3.14159 -3.13868 0.00183 -3.12777 0.00849 0.12618 -3.02075 -0.02867 3.10784 3.11831 -0.02836</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="139">-0.00004 0.00004 -0.00001 -0.00004 -0.00002 0.00003 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00008 0.00006 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="139">-0.00018 -0.00001 0.00005 0.00002 0.00002 0.00003 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00005 0.00008 -0.00001 -0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00015 -0.00005 -0.00001 -0.00001 -0.00002 -0.00012 -0.00012 0.00000 0.00001 -0.00001 0.00004 -0.00004 -0.00001 -0.00006 -0.00008 0.00014 -0.00001 0.00002 -0.00001 0.00003 -0.00007 0.00004 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00005 -0.00002 0.00013 0.00000 -0.00004 0.00007 -0.00008 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00009 -0.00012 0.00007 -0.00007 -0.00001 0.00008 -0.00017 0.00015 0.00001 -0.00009 -0.00007 -0.00011 -0.00006 -0.00001 0.00004 0.00026 0.00014 0.00017 0.00004 0.00024 0.00009 -0.00006 -0.00021 -0.00008 -0.00013 0.00015 0.00011 0.00021 0.00007 -0.00011 -0.00025 -0.00030 -0.00017 -0.00016 -0.00002 -0.00058 -0.00065 -0.00075 -0.00082 -0.00007 -0.00006 -0.00001 0.00000 -0.00072 -0.00060 -0.00069 -0.00087 -0.00076 -0.00085 0.00004 -0.00001 0.00017 0.00011 -0.00007 0.00001 -0.00008 0.00000 0.00008 0.00049 0.00014 0.00056 0.00006 -0.00002 0.00011 0.00003 0.00016 -0.00031 -0.00032 -0.00079 0.00122 0.00124 0.00169 0.00171</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="139">-0.00018 0.00010 0.00005 -0.00002 -0.00003 0.00007 0.00005 -0.00004 0.00000 0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00003 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00016 -0.00002 0.00000 0.00000 0.00003 -0.00016 -0.00017 0.00004 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00004 -0.00001 -0.00002 0.00003 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00006 0.00001 0.00002 0.00019 0.00002 -0.00031 -0.00004 -0.00004 0.00009 -0.00003 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00009 -0.00022 0.00012 -0.00008 -0.00003 0.00011 0.00003 -0.00005 0.00002 -0.00011 0.00009 0.00049 0.00049 0.00019 0.00019 -0.00078 -0.00028 -0.00049 0.00002 -0.00045 -0.00039 -0.00051 -0.00045 -0.00001 -0.00001 0.00004 0.00004 0.00001 0.00001 -0.00005 -0.00006 0.00075 0.00018 0.00069 0.00012 -0.00099 -0.00151 -0.00091 -0.00143 -0.00001 -0.00002 -0.00002 -0.00002 -0.00249 -0.00221 -0.00257 -0.00185 -0.00157 -0.00194 0.00004 0.00008 0.00005 0.00009 0.00000 -0.00008 0.00001 -0.00008 0.00156 0.00143 0.00202 0.00190 -0.00002 0.00007 -0.00006 0.00003 -0.00027 0.00008 -0.00015 0.00020 0.00280 0.00300 0.00246 0.00266</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="139">-0.00036 0.00009 0.00010 0.00001 -0.00001 0.00009 0.00005 -0.00005 -0.00002 0.00004 -0.00002 -0.00007 0.00008 -0.00002 -0.00003 0.00004 0.00004 -0.00001 0.00003 -0.00001 -0.00003 0.00000 0.00000 -0.00031 -0.00006 -0.00001 0.00000 0.00000 -0.00027 -0.00028 0.00003 -0.00002 -0.00001 0.00005 -0.00005 0.00000 -0.00006 -0.00010 0.00016 -0.00004 0.00006 -0.00002 0.00001 -0.00004 0.00003 0.00004 0.00001 -0.00005 0.00002 0.00000 -0.00003 0.00003 -0.00004 0.00000 0.00032 0.00003 -0.00035 0.00003 -0.00012 0.00011 -0.00004 -0.00001 0.00005 0.00000 -0.00003 0.00004 0.00018 -0.00035 0.00020 -0.00015 -0.00004 0.00019 -0.00013 0.00010 0.00003 -0.00020 0.00002 0.00038 0.00043 0.00018 0.00023 -0.00052 -0.00014 -0.00032 0.00006 -0.00021 -0.00030 -0.00057 -0.00066 -0.00009 -0.00014 0.00019 0.00015 0.00022 0.00009 -0.00017 -0.00030 0.00044 0.00001 0.00053 0.00009 -0.00157 -0.00216 -0.00167 -0.00226 -0.00008 -0.00008 -0.00003 -0.00002 -0.00321 -0.00281 -0.00327 -0.00273 -0.00233 -0.00279 0.00008 0.00007 0.00021 0.00020 -0.00006 -0.00007 -0.00007 -0.00008 0.00163 0.00192 0.00217 0.00246 0.00004 0.00005 0.00005 0.00006 -0.00011 -0.00023 -0.00047 -0.00059 0.00403 0.00425 0.00415 0.00437</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="139">3.41548 3.44646 2.41019 2.63964 1.88114 2.37017 2.66115 2.61750 1.92692 2.77663 2.71162 2.68142 2.68875 2.74809 2.66122 2.83476 2.66485 2.06439 2.66501 2.07005 2.09212 2.07666 2.09184 2.88794 2.68844 2.06967 2.06956 2.57912 2.80810 1.89077 1.93604 2.18047 2.16668 1.86205 2.36120 2.05993 1.87021 2.25500 2.15796 1.87013 2.25732 2.15574 1.88636 2.11094 2.28588 2.07852 2.11826 2.08641 2.04433 2.12525 2.11361 1.93942 1.91203 1.94085 1.89440 1.87867 1.89727 2.19324 2.01548 2.07400 2.12120 2.08149 2.08050 2.10664 2.08838 2.08816 1.94783 2.14940 2.18133 2.02356 2.04150 2.21811 2.13298 1.95987 2.19033 0.00975 -3.13653 0.00033 -3.14005 -3.14123 0.00158 -0.00114 -3.13752 3.14041 0.00404 -0.00126 3.13355 3.13604 -0.01233 0.00059 3.14105 -3.13758 0.00288 -3.13983 -0.00111 -0.00290 3.13583 0.00147 3.13714 -3.13381 0.00185 3.12473 0.01745 -0.02464 -3.13193 3.13940 -0.00232 -0.00080 3.14066 1.06628 -3.12376 -1.02614 -2.06875 0.02440 2.12202 0.00103 3.14077 -3.13775 0.00199 -0.00121 3.14145 3.14051 -0.00001 -1.54483 1.49595 1.56588 -1.67652 0.00112 -3.14155 -3.13863 0.00189 -3.12788 0.00826 0.12572 -3.02134 -0.02464 3.11209 3.12246 -0.02400</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000080 0.000015 0.009267 0.002596</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.157513e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 10 11 11 12 12 13 13 13 14 15 15 16 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">17 18 14 19 28 19 9 10 20 8 9 11 10 14 12 13 15 21 16 22 23 24 25 17 16 26 27 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.8076 1.8237 1.2754 1.3968 0.9955 1.2542 1.4082 1.3851 1.0197 1.4693 1.4349 1.419 1.4228 1.4542 1.4083 1.5001 1.4102 1.0924 1.4102 1.0954 1.1071 1.0989 1.107 1.5284 1.4227 1.0952 1.0952 1.3648 1.4861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">19 9 9 10 8 8 9 7 7 10 6 6 7 6 6 8 7 7 15 9 9 16 10 10 10 23 23 24 3 3 8 11 11 16 12 12 15 1 1 14 2 2 17 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">28 10 20 20 9 11 11 10 14 14 7 12 12 8 13 13 15 21 21 16 22 22 23 24 25 24 25 25 8 17 17 16 26 26 15 27 27 14 18 18 17 19 19 5 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">108.3491 110.925 124.9328 124.1423 106.6843 135.2896 118.0258 107.1581 129.2077 123.6331 107.1527 129.3312 123.516 108.0798 120.9503 130.9692 119.0881 121.3664 119.5454 117.1298 121.7677 121.1025 111.1186 109.5532 111.202 108.5227 107.6382 108.7254 125.6619 115.4856 118.8251 121.538 119.2609 119.201 120.702 119.6571 119.6409 111.5919 123.1717 124.9697 115.9502 116.9717 127.0774 122.2185 112.2862 125.4946</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">28 28 10 10 20 20 9 9 20 20 9 9 11 11 8 8 11 11 8 8 9 9 7 7 14 14 7 7 10 10 6 6 7 7 6 6 6 8 8 8 7 7 21 21 9 9 22 22 3 3 8 8 11 11 26 26 1 1 14 14 2 2 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">19 19 9 9 9 9 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 14 14 14 14 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">5 18 7 12 7 12 8 13 8 13 10 14 10 14 6 12 6 12 15 21 15 21 6 13 6 13 3 17 3 17 16 22 16 22 23 24 25 23 24 25 16 26 16 26 15 27 15 27 1 18 1 18 12 27 12 27 2 19 2 19 4 5 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">0.5697 -179.7106 -0.0033 -179.9363 -179.9893 0.0777 -0.0354 -179.7584 179.9507 0.2277 -0.0602 179.5564 179.7143 -0.6691 0.0391 179.977 -179.7812 0.1566 -179.9118 -0.0683 -0.1565 179.687 0.0587 179.7441 -179.5845 0.1009 179.1236 1.1232 -1.3164 -179.3168 179.8792 -0.1286 -0.044 179.9482 61.2771 -178.8173 -58.6061 -118.3742 1.5314 121.7426 0.0541 179.949 -179.7923 0.1026 -0.0659 179.996 179.9418 0.0037 -88.6058 85.6013 89.5945 -96.1983 0.0617 -180.0001 -179.8333 0.1049 -179.2078 0.4864 7.2298 -173.076 -1.6425 178.0662 178.6661</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>
                  </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="1.850332"
                                 y3="-0.282289"
                                 z3="2.287383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.965135"
                                 y3="-0.680701"
                                 z3="-1.949638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.498584"
                                 y3="-2.778691"
                                 z3="0.608233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.332229"
                                 y3="0.570166"
                                 z3="-1.216031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.791753"
                                 y3="1.263238"
                                 z3="0.846387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.14066"
                                 y3="-0.770923"
                                 z3="-0.404714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.263018"
                                 y3="0.461852"
                                 z3="0.115164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.933761"
                                 y3="-0.94984"
                                 z3="0.171371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.647632"
                                 y3="0.553542"
                                 z3="-0.249715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.104736"
                                 y3="-1.668113"
                                 z3="-0.145233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.553977"
                                 y3="1.652048"
                                 z3="0.341971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.315685"
                                 y3="1.776181"
                                 z3="-0.399886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.317417"
                                 y3="-3.123274"
                                 z3="-0.227181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.326871"
                                 y3="-1.582297"
                                 z3="0.479853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.214481"
                                 y3="2.865678"
                                 z3="0.194084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.577181"
                                 y3="2.930506"
                                 z3="-0.174145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.530979"
                                 y3="-0.67407"
                                 z3="0.66815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.314399"
                                 y3="-0.254177"
                                 z3="-0.336577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.506445"
                                 y3="0.598426"
                                 z3="-0.121772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.083245"
                                 y3="-1.005958"
                                 z3="-0.659641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.494005"
                                 y3="1.630808"
                                 z3="0.635095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.363652"
                                 y3="1.816646"
                                 z3="-0.679259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.551742"
                                 y3="-3.45977"
                                 z3="-1.248466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.394574"
                                 y3="-3.671788"
                                 z3="0.076204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.117253"
                                 y3="-3.47729"
                                 z3="0.439567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.67332"
                                 y3="3.796325"
                                 z3="0.36694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.050441"
                                 y3="3.906052"
                                 z3="-0.278858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.14464"
                                 y3="1.136415"
                                 z3="-1.087087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="C13H9Cl2NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">289.04999999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H9Cl2NO3/c1-6-9(7-4-2-3-5-8(7)16-6)12(17)10(14)11(15)13(18)19/h2-5,16,18H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,16,11,12,10,7,9,8,17,18,14,19,1,2,6,3,4,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,19.1/rA:28ClClO1OO1NC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s7;s6s7;s6s8;s7;s9;s10;s3s8;s11;s12s15;s1s14;s2s17;s4s5s18;s6;s11;s12;s13;s13;s13;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4538856 0.2444381 0.2084647</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">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  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                     </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="224">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="224">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  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  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="224">0.74384 1.22400 0.97499 1.00866 1.10090 0.91525 1.80284 1.80156 1.78406 0.22660 0.22684 0.22813 0.93260 0.91455 0.69395 0.89543 0.88853 0.51757 0.74383 1.22402 0.97488 1.00873 1.09732 0.91767 1.80276 1.80170 1.78416 0.22667 0.22698 0.22821 0.93096 0.91472 0.69416 0.89993 0.90315 0.54627 1.13244 0.85921 0.97299 0.85332 1.32328 1.08601 0.99617 0.41849 0.18664 0.34658 1.13231 0.85943 0.95120 0.87843 1.05933 1.21957 1.18634 0.28424 0.45380 0.38940 1.13247 0.85919 0.97589 0.83396 1.22486 1.05422 1.12796 0.39915 0.31063 0.27420 1.15915 0.83109 0.82797 0.74473 1.00954 0.97911 1.13020 0.18144 0.14630 0.43835 1.17427 0.81374 0.74945 0.45966 0.89882 0.92579 0.81272 -0.09950 -0.09394 0.18736 1.17419 0.81384 0.74082 0.44394 0.89649 0.89873 0.87228 -0.03864 -0.16431 0.25303 1.17433 0.81389 0.75888 0.31646 0.91151 0.84401 0.83755 -0.01118 -0.04136 0.19634 1.17443 0.81392 0.76728 0.32587 0.85051 0.91342 0.77770 0.03142 -0.08486 0.17671 1.17432 0.81394 0.75159 0.55076 0.94235 0.91753 0.78070 0.17202 -0.01680 0.23278 1.17429 0.81411 0.74649 0.52521 0.93361 0.91400 0.80457 0.17696 0.04025 0.24682 1.17409 0.81432 0.71817 0.72463 0.96567 0.87452 0.93195 0.26587 0.15049 0.20379 1.17446 0.81367 0.78295 0.33529 0.92451 0.87488 0.73312 0.01678 0.05265 0.16491 1.17437 0.81409 0.75197 0.53335 0.90760 0.93978 0.77721 0.03154 0.13185 0.23296 1.17438 0.81414 0.75408 0.52452 0.90977 0.93526 0.77673 0.01285 0.08314 0.22727 1.17437 0.81367 0.74735 0.64109 0.91328 0.84739 0.82923 0.13926 0.24780 -0.09324 1.17424 0.81390 0.74168 0.58236 0.90939 0.89091 0.83623 0.15426 0.21545 -0.11375 1.17450 0.81389 0.80255 0.14920 0.85476 0.82435 0.81558 0.12064 0.14184 0.09797 0.49790 0.19183 0.51823 0.22377 0.51898 0.24114 0.50706 0.24977 0.49231 0.19119 0.50763 0.25270 0.51803 0.25023 0.51839 0.25088 0.46767 0.14161</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.6878 0.8502 -1.9145</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.1346</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-94.7212 -120.4956 -127.6238</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.0839 -0.0615 -0.1363</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">19.5590 -6.2154 -13.3436 10.0839 -0.0615 -0.1363</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-90.8316 58.5111 -7.0871 -55.5517 8.9498 -50.8372 -27.8973 -0.7527 -17.9454 -14.9506</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3326.5563 -1972.6515 -912.8055 216.0637 -118.4649 72.1557 21.2272 -35.5862 6.2694 -953.1872 -909.4245 -515.7263 -83.1679 -31.6096 31.5921</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="1.738706"
                                 y3="-0.297403"
                                 z3="2.408717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="2.083661"
                                 y3="-0.697975"
                                 z3="-2.017911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.586334"
                                 y3="-2.804691"
                                 z3="0.418205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.447434"
                                 y3="0.713917"
                                 z3="-1.23408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.133811"
                                 y3="0.910191"
                                 z3="1.058366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.159178"
                                 y3="-0.773361"
                                 z3="-0.329991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.29329"
                                 y3="0.489101"
                                 z3="0.068204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.937645"
                                 y3="-0.935487"
                                 z3="0.122409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.697781"
                                 y3="0.552449"
                                 z3="-0.218918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.126804"
                                 y3="-1.67486"
                                 z3="-0.12965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.590549"
                                 y3="1.710872"
                                 z3="0.232341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.411231"
                                 y3="1.75965"
                                 z3="-0.348855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.368618"
                                 y3="-3.153484"
                                 z3="-0.203163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.356234"
                                 y3="-1.551158"
                                 z3="0.370692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.291884"
                                 y3="2.927601"
                                 z3="0.104887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.684891"
                                 y3="2.956993"
                                 z3="-0.182721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.560324"
                                 y3="-0.650642"
                                 z3="0.64498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.470941"
                                 y3="-0.255325"
                                 z3="-0.291613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.730637"
                                 y3="0.496837"
                                 z3="-0.055002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.12224"
                                 y3="-1.041544"
                                 z3="-0.530907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.478397"
                                 y3="1.726239"
                                 z3="0.457107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.484106"
                                 y3="1.774612"
                                 z3="-0.569497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.727988"
                                 y3="-3.449452"
                                 z3="-1.207636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.432408"
                                 y3="-3.690055"
                                 z3="0.00477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.131539"
                                 y3="-3.47147"
                                 z3="0.53317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.752445"
                                 y3="3.872274"
                                 z3="0.231851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.198681"
                                 y3="3.919737"
                                 z3="-0.275061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.277397"
                                 y3="1.215136"
                                 z3="-1.008496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="C13H9Cl2NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">289.04999999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H9Cl2NO3/c1-6-9(7-4-2-3-5-8(7)16-6)12(17)10(14)11(15)13(18)19/h2-5,16,18H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,16,11,12,10,7,9,8,17,18,14,19,1,2,6,3,4,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,19.1/rA:28ClClO1OO1NC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s7;s6s7;s6s8;s7;s9;s10;s3s8;s11;s12s15;s1s14;s2s17;s4s5s18;s6;s11;s12;s13;s13;s13;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 4.458081 0.000000 3.402439 3.551747 0.000000 4.650800 2.862735 5.478936 0.000000 3.003042 4.031475 5.176364 2.322109 0.000000 5.631725 5.508368 4.326079 7.803199 7.612462 0.000000 3.910191 4.143045 3.808485 5.890874 5.532736 2.287773 0.000000 3.577319 3.710211 2.429801 5.793070 5.477427 2.272919 1.469311 0.000000 5.225814 5.259479 4.739380 7.218775 6.959172 1.408189 1.434937 2.329922 0.000000 4.825232 4.716762 2.989612 7.081428 6.876713 1.385148 2.327364 1.422781 2.301063 0.000000 3.767653 4.244711 4.670108 5.340934 4.862406 3.617386 1.418982 2.671287 2.446631 3.735545 0.000000 6.193345 6.246560 6.115727 7.977205 7.722015 2.545590 2.504777 3.688426 1.408272 3.673373 2.880350 0.000000 5.643513 5.398669 3.039654 7.904312 7.770875 2.511187 3.807677 2.659548 3.720556 1.500069 5.197418 5.024655 0.000000 2.763454 3.068770 1.275362 4.944064 4.560836 3.667976 2.641039 1.454242 3.754971 2.535966 3.399468 5.066853 3.212722 0.000000 4.989264 5.389376 6.040285 6.295474 5.866620 4.168096 2.438776 3.879335 2.778982 4.683455 1.410157 2.462037 6.183353 4.779773 0.000000 6.072467 6.282181 6.652746 7.550285 7.226645 3.763266 2.844293 4.277543 2.404851 4.665656 2.472117 1.410248 6.118691 5.466090 1.422692 0.000000 1.807586 2.714242 2.374871 3.705171 3.038079 4.820718 3.126467 2.567891 4.508348 3.904355 3.220757 5.613695 4.734992 1.528396 4.607669 5.632226 0.000000 2.798164 1.823740 3.248824 2.394618 2.438443 5.654032 3.853969 3.500356 5.231966 4.814621 3.676028 6.217986 5.641674 2.567064 4.944399 6.075644 1.364810 0.000000 3.266270 2.827211 4.583739 1.396835 1.254192 7.011318 5.025444 4.886295 6.430748 6.247516 4.497677 7.258604 7.109692 3.970151 5.582104 6.872240 2.552830 1.486125 0.000000 6.598926 6.390808 5.116656 8.775842 8.631190 1.019695 3.271814 3.252648 2.160379 2.131634 4.542156 2.895749 2.764579 4.596664 4.916225 4.263274 5.816103 6.644204 8.016283 0.000000 3.080955 3.818298 4.532383 4.431497 3.793349 4.483244 2.195593 3.033477 3.452955 4.324215 1.092429 3.972392 5.687983 3.280812 2.168230 3.454060 2.618287 2.908163 3.514363 5.459181 0.000000 7.203221 7.165692 6.903255 9.018821 8.812812 2.881833 3.498643 4.516719 2.192611 4.201095 3.975775 1.095430 5.375465 5.947570 3.460413 2.187417 6.625099 7.250554 8.329430 2.839572 5.067809 0.000000 6.554753 5.601708 3.747507 8.295843 8.439523 2.849149 4.381590 3.360710 4.122341 2.161632 5.768113 5.323446 1.107118 3.950578 6.667228 6.488054 5.445654 6.170123 7.656083 2.863551 6.311898 5.548155 0.000000 5.229246 5.040488 2.242792 7.449984 7.297611 3.406010 4.181953 2.801121 4.432837 2.135712 5.470880 5.808621 1.098924 2.812120 6.619905 6.766618 4.313275 5.207816 6.647607 3.812710 5.761252 6.285319 1.790628 0.000000 6.108328 6.434174 3.778940 8.836371 8.500594 2.832949 4.391067 3.378329 4.116516 2.162551 5.779601 5.312326 1.106955 3.984791 6.672021 6.483604 5.475687 6.512422 7.948765 2.831658 6.328791 5.528714 1.787105 1.792772 0.000000 5.322667 5.830275 6.812410 6.258028 5.773436 5.262125 3.430037 4.812572 3.874114 5.726277 2.167457 3.445220 7.222364 5.537334 1.095226 2.178063 5.096700 5.263203 5.619065 6.006907 2.484186 4.355185 7.718975 7.596232 7.725377 0.000000 7.026003 7.229379 7.747573 8.346261 8.037464 4.693585 3.939239 5.370611 3.404803 5.698209 3.455270 2.171773 7.122123 6.556303 2.182790 1.095163 6.662054 7.041025 7.731760 5.052992 4.343778 2.518049 7.442862 7.817094 7.435569 2.498656 0.000000 5.146596 3.857313 6.340391 0.995464 2.381742 8.694267 6.697786 6.673145 8.041520 7.996664 6.018157 8.730629 8.842791 5.811401 6.879506 8.192313 4.475683 3.248441 1.953860 9.678526 5.043770 9.787372 9.267374 8.373117 9.749421 6.705061 8.927300 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4423590 0.2280081 0.1984606</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= 219 220 220 220 220 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 9870 NPrTT= 49879 LenC2= 8619 LenP2D= 27414.</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= 224 RedAO= T EigKep= 6.08D-04 NBF= 224</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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= 218 219 219 219 220 MxSgAt= 28 MxSgA2= 28.</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">-1699.76603023701</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1699.48220333598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.283826901033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1699.88372961504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.401526279063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.02451250678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.140782891736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.12334101315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.098828506368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.13921206906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015871055917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.14181900047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002606931409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.14276435146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000945350990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.14283477512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070423658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.14283940847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004633346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.14292719261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000087784143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.14292709289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000099725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.14292734288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000249998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.14292767559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000332708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.14292772543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.14292772746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.14292772782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.14292772785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.14292772784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-1700.14292773</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.695156635672e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.357475555502e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.287757722608e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=323399622.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      171822 IEndB=      171822 NGot=   939524096 MDV=   621819675</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   621819675 LenY=   621769058</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  25200 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.84432791e+00 3.34507518e-01 -7.53236937e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005469150 0.007716452 0.054496487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014470749 -0.015387060 -0.048323920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015010407 -0.081891589 0.009815185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017227071 -0.002891087 -0.026364771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009939859 0.036978227 0.060164709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028226424 0.013569056 0.007510802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009047220 -0.003300874 -0.003286254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007828167 0.003156969 -0.001399024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002152913 -0.009891698 -0.000868957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009886683 0.005003037 -0.001187156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010419876 -0.003695047 0.002716561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006748527 -0.011529792 -0.001992575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010020013 -0.024083993 0.002458471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006253927 0.065344147 -0.008637721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000049303 0.013673866 0.000371653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002323918 0.014385976 0.000847611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017977111 -0.009746599 -0.025045054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020238732 0.016114485 0.025146785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005975630 -0.023865050 -0.040075118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011708440 -0.005419805 -0.003237605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002066626 0.001847048 0.000593713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006690171 0.000962861 -0.001736618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003477236 0.000359804 -0.004373404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006939744 0.007308241 -0.002302176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005472685 0.000711299 0.001601308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001896750 0.002807673 0.000670584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002149285 0.003545813 -0.000464611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006011038 -0.001782360 0.002901095</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.081891589</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.019278302</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.16788448527</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.16790432806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019842783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.16790395754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000370518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.16790445357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000496030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.16790450044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.16790451577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.16790451632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.16790451634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.16790451632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1700.16790452</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.693925332664e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.282774314303e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.251168693541e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=323399622.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      171822 IEndB=      171822 NGot=   939524096 MDV=   621819675</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   621819675 LenY=   621769058</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  25200 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="224">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="224">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                     <array dataType="xsd:double" dictRef="g:kineticener" size="224">137.016825 137.016853 29.115959 29.117015 29.116933 22.044255 15.957155 15.955372 15.954416 15.955559 15.956075 15.953464 15.952704 15.952510 15.955049 15.956330 15.954336 15.954963 15.955886 21.398795 21.398703 20.478927 20.478698 20.497630 20.499464 20.498373 20.498651 2.502864 2.568357 2.845598 1.850635 2.287871 2.819476 1.565510 1.705975 1.552650 2.661845 1.665676 1.805321 1.640376 1.665920 1.633220 1.560821 1.741964 1.265753 1.807817 2.050499 1.581360 1.775128 1.425268 2.033845 1.171426 1.595274 1.615635 1.381578 1.902637 1.841814 1.057038 1.361129 1.641684 2.314898 1.753542 1.732264 1.491652 1.567669 1.221772 2.114285 2.376198 2.421709 2.454705 1.366421 2.407088 2.374479 1.311159 2.423760 1.458200 2.068738 2.137766 2.376998 1.896176 1.586649 2.341786 2.414555 1.573561 1.413287 2.045972 1.210611 1.239691 1.870181 1.296837 1.222587 2.149749 1.635809 1.424820 1.306429 1.534025 1.124993 1.723249 1.531437 1.358991 1.889371 1.510337 1.715875 1.382074 1.262825 1.303632 1.554993 1.270321 1.506566 1.456453 1.497612 1.773696 1.578040 1.693309 2.099048 1.355224 2.186759 1.687207 2.310632 1.574480 2.003044 2.094417 1.744547 1.773731 2.132560 2.192305 2.358948 2.161626 2.079857 2.261377 1.846179 1.912126 1.738905 2.084569 2.243273 1.774852 2.423234 2.083852 1.814224 2.455475 2.989069 2.593347 1.969871 2.384236 2.495069 2.596209 2.219980 2.743287 2.978476 2.061575 2.707630 2.525281 3.069557 2.815279 2.897142 2.938446 2.956755 2.907213 2.921095 2.670465 2.689186 2.596963 2.613071 2.670133 2.822327 3.044911 2.716910 2.534888 2.921116 2.786414 2.789520 2.900032 2.958298 2.914530 2.955219 2.957962 2.799771 2.957561 2.803168 2.586104 2.834142 2.982568 2.997021 2.702055 3.164302 3.187755 3.590411 2.987996 3.095776 3.221405 2.723052 2.939719 3.674164 3.134662 4.846423 5.204469 5.182492 16.511694 16.514328 16.578341 16.574792 16.517430 16.505956 34.836870 34.923561 57.409728 57.406685 57.411313 57.389214 57.409210 57.410829 57.399313 57.387951 57.403746 57.398331 57.397330 57.390766 57.380593 80.072567 105.854333 105.842533 105.843360 561.939438 562.035226</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.693925332664D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3375.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-16T12:01:32.000+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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl Cl O O O N C C C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">0.119695 0.073910 -0.175122 -0.414021 -0.192532 -0.447861 0.171630 0.109640 0.199586 0.253600 -0.319184 -0.376333 -0.823508 0.126773 -0.294706 -0.212130 -0.260205 -0.204662 0.204738 0.310266 0.258004 0.239879 0.243174 0.316496 0.239676 0.231741 0.230732 0.390722</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <array dataType="xsd:double" dictRef="g:alphavirt" size="148">-0.11088 -0.10444 -0.06482 -0.05252 -0.02910 0.00621 0.00873 0.03134 0.03470 0.04736 0.07728 0.10108 0.10937 0.11483 0.11845 0.12366 0.13525 0.13820 0.14342 0.15698 0.16914 0.17105 0.17393 0.19367 0.19762 0.20806 0.21115 0.22548 0.23200 0.23313 0.25069 0.25374 0.26055 0.27063 0.27474 0.28191 0.29952 0.30581 0.31037 0.31436 0.32744 0.33646 0.34600 0.34737 0.35412 0.36073 0.36644 0.37730 0.38386 0.39192 0.39629 0.39895 0.41029 0.41726 0.41924 0.42879 0.43486 0.45729 0.46686 0.48149 0.48342 0.49167 0.49443 0.50647 0.51350 0.53697 0.54373 0.56661 0.57474 0.57675 0.58049 0.59396 0.60852 0.61174 0.62797 0.65521 0.67134 0.67766 0.68510 0.69291 0.70595 0.71714 0.72751 0.74129 0.75817 0.77100 0.78641 0.79166 0.81014 0.82122 0.82673 0.85273 0.86567 0.89414 0.90957 0.93496 0.94433 0.96266 0.97113 0.99535 0.99581 1.01163 1.03725 1.05635 1.06152 1.10117 1.11042 1.13635 1.15373 1.17271 1.20657 1.22937 1.23707 1.25288 1.27341 1.34212 1.43608 1.47491 1.57239 1.68734 1.70460 5.87056 5.88229 5.89149 5.89954 5.91415 5.93488 8.81468 8.87523 22.25854 22.40398 22.47666 22.50271 22.55654 22.56272 22.57851 22.62611 22.66326 22.66730 22.67746 22.74140 22.78281 31.47706 41.44629 41.52254 41.54399 217.70749 217.79436</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                                dictRef="g:orbitalcoeff"
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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">11  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">12  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">13  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">14  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">15  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">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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="224">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="224">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  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  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="224">0.74387 1.22396 0.97540 1.00904 1.10312 0.91964 1.80361 1.80158 1.78138 0.22683 0.22726 0.22900 0.93877 0.90972 0.65103 0.92928 0.91950 0.54409 0.74386 1.22398 0.97522 1.00933 1.09807 0.92530 1.80248 1.80170 1.78260 0.22704 0.22739 0.22901 0.92310 0.90995 0.66526 0.92195 0.92973 0.58916 1.13256 0.85911 0.97795 0.87876 1.30880 1.04542 1.00134 0.42907 0.21310 0.36372 1.13238 0.85934 0.95692 0.89073 1.07133 1.21470 1.15465 0.29553 0.45320 0.37565 1.13257 0.85911 0.98114 0.85435 1.20481 1.06289 1.09710 0.39746 0.36322 0.26176 1.15915 0.83109 0.82884 0.74379 1.00561 0.98457 1.13028 0.18571 0.13092 0.44102 1.17430 0.81378 0.74796 0.48247 0.89641 0.91666 0.80873 -0.10334 -0.10322 0.19913 1.17423 0.81388 0.73890 0.47057 0.88886 0.88828 0.86862 -0.06585 -0.17432 0.25827 1.17432 0.81390 0.75932 0.31262 0.91776 0.84184 0.83740 -0.02795 -0.04319 0.20079 1.17446 0.81393 0.76680 0.35376 0.85217 0.90731 0.76836 0.03338 -0.08424 0.18309 1.17436 0.81397 0.75110 0.56774 0.94269 0.90616 0.76922 0.17165 -0.00939 0.23593 1.17432 0.81414 0.74540 0.54107 0.92991 0.90627 0.79714 0.17075 0.03993 0.25195 1.17413 0.81432 0.72010 0.72793 0.96767 0.86154 0.92718 0.26307 0.14761 0.19217 1.17456 0.81372 0.77978 0.39714 0.91150 0.85372 0.72019 0.02089 0.03836 0.17320 1.17440 0.81412 0.75242 0.54103 0.90549 0.93269 0.76836 0.02162 0.12763 0.24162 1.17441 0.81416 0.75432 0.53605 0.90826 0.92746 0.76679 0.01098 0.08095 0.23757 1.17457 0.81366 0.74663 0.70051 0.91192 0.81284 0.77515 0.12982 0.22557 -0.08395 1.17444 0.81391 0.74175 0.62275 0.89375 0.87478 0.78050 0.11781 0.20719 -0.10929 1.17459 0.81393 0.80096 0.20598 0.85009 0.78884 0.81399 0.13063 0.15603 0.07802 0.49148 0.19185 0.51597 0.23435 0.51427 0.25047 0.50475 0.25596 0.49878 0.18487 0.50510 0.25820 0.51541 0.25550 0.51538 0.25570 0.47176 0.13743</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl Cl O O O N C C C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">0.062923 0.014853 -0.209830 -0.404429 -0.214409 -0.440978 0.167107 0.138558 0.213211 0.230971 -0.323426 -0.370880 -0.795718 0.116963 -0.279375 -0.210953 -0.206730 -0.117582 0.186927 0.316669 0.249686 0.235259 0.239292 0.316351 0.236706 0.229094 0.228923 0.390817</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.20765801e+00 5.07297456e-01 -6.76359372e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-5.6113 1.2894 -1.7191</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.0087</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-94.9274 -119.2548 -130.0107</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.1493 -1.6370 -0.0489</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">19.8036 -4.5239 -15.2797 12.1493 -1.6370 -0.0489</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-115.4872 68.3640 -6.8572 -57.8439 12.9113 -55.0229 -37.3065 -2.0234 -13.9976 -12.5354</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3608.2544 -1975.9383 -967.7889 267.5071 -169.4902 115.0801 15.0363 -37.7460 8.0163 -973.2547 -1011.5575 -529.0192 -73.5963 -23.8896 37.0299</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">-1700.1679045</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.14E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.596E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">14.7234755,-3.3633806,-11.3600949,9.0326967,-1.2170846,-0.0363356</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H9Cl2N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.207658 0.5072975 -0.6763594</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="1.73870623"
                        y3="-0.29740281"
                        z3="2.40871719">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000021692 0.000000348 -0.000041991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000012521 -0.000017259 -0.000036026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000000278 0.000010442 -0.000001241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000004776 -0.000006929 0.000027232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000007502 -0.000013085 0.000041444</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000023528 -0.000043549 -0.000026958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000017845 0.000007453 -0.000002868</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000014919 -0.000019180 -0.000012011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000004454 0.000027961 0.000001140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000018377 0.000000371 0.000003985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000001111 -0.000012122 0.000006719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000002537 -0.000007718 0.000002627</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000006319 0.000048924 -0.000039919</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000030797 0.000011580 0.000069520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000890 0.000017742 0.000004508</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000006735 0.000005827 0.000006805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000062740 -0.000057909 -0.000057142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000066193 0.000052212 0.000091441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000003027 0.000032327 -0.000062829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001264 0.000007663 -0.000008311</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000004026 0.000002584 0.000004544</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001706 -0.000001411 -0.000000068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000011189 -0.000002710 0.000003746</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002904 -0.000014222 0.000005726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000026835 -0.000023513 0.000017070</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001980 0.000000747 0.000001255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002055 0.000001351 -0.000000460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000019800 -0.000007927 0.000002064</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="2.0836607"
                        y3="-0.69797489"
                        z3="-2.01791095"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.58633383"
                        y3="-2.80469117"
                        z3="0.41820549"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.44743366"
                        y3="0.71391671"
                        z3="-1.23408022"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.13381122"
                        y3="0.91019086"
                        z3="1.05836557"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.15917821"
                        y3="-0.77336064"
                        z3="-0.32999103"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.2932903"
                        y3="0.48910128"
                        z3="0.06820437"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.93764464"
                        y3="-0.93548693"
                        z3="0.1224088"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.69778061"
                        y3="0.55244913"
                        z3="-0.21891793"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.12680401"
                        y3="-1.67486048"
                        z3="-0.12965012"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.59054919"
                        y3="1.71087189"
                        z3="0.23234077"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.41123124"
                        y3="1.75965"
                        z3="-0.34885452"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.36861823"
                        y3="-3.15348449"
                        z3="-0.20316322"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.35623427"
                        y3="-1.55115833"
                        z3="0.3706919"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.29188354"
                        y3="2.92760106"
                        z3="0.10488729"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.68489124"
                        y3="2.95699273"
                        z3="-0.18272143"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.56032375"
                        y3="-0.65064208"
                        z3="0.64497982"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.47094109"
                        y3="-0.25532479"
                        z3="-0.29161324"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.7306371"
                        y3="0.49683746"
                        z3="-0.05500166"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.12224033"
                        y3="-1.04154399"
                        z3="-0.53090691"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.47839691"
                        y3="1.72623893"
                        z3="0.45710744"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.48410556"
                        y3="1.77461214"
                        z3="-0.56949654"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.72798811"
                        y3="-3.44945223"
                        z3="-1.20763645"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.43240816"
                        y3="-3.69005529"
                        z3="0.00477018"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.13153887"
                        y3="-3.4714696"
                        z3="0.5331696"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.75244528"
                        y3="3.87227431"
                        z3="0.23185149"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.19868079"
                        y3="3.91973711"
                        z3="-0.27506082"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.27739654"
                        y3="1.21513614"
                        z3="-1.00849587"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">289.04999999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H9Cl2NO3/c1-6-9(7-4-2-3-5-8(7)16-6)12(17)10(14)11(15)13(18)19/h2-5,16,18H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,16,11,12,10,7,9,8,17,18,14,19,1,2,6,3,4,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,19.1/rA:28ClClO1OO1NC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s7;s6s7;s6s8;s7;s9;s10;s3s8;s11;s12s15;s1s14;s2s17;s4s5s18;s6;s11;s12;s13;s13;s13;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000236200</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H9Cl2NO3)]</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="1.73871"
                        y3="-0.2974"
                        z3="2.40872"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="2.08366"
                        y3="-0.69798"
                        z3="-2.01791"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.58633"
                        y3="-2.80469"
                        z3="0.41821"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.44743"
                        y3="0.71392"
                        z3="-1.23408"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.13381"
                        y3="0.91019"
                        z3="1.05837"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.15918"
                        y3="-0.77336"
                        z3="-0.32999"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.29329"
                        y3="0.4891"
                        z3="0.0682"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.93765"
                        y3="-0.93549"
                        z3="0.12241"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.69778"
                        y3="0.55245"
                        z3="-0.21892"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.1268"
                        y3="-1.67486"
                        z3="-0.12965"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.59055"
                        y3="1.71087"
                        z3="0.23234"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.41123"
                        y3="1.75965"
                        z3="-0.34886"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.36862"
                        y3="-3.15348"
                        z3="-0.20316"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.35623"
                        y3="-1.55116"
                        z3="0.37069"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.29188"
                        y3="2.9276"
                        z3="0.10489"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.68489"
                        y3="2.95699"
                        z3="-0.18272"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.56032"
                        y3="-0.65064"
                        z3="0.64498"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.47094"
                        y3="-0.25533"
                        z3="-0.29161"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.73064"
                        y3="0.49684"
                        z3="-0.0550"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.12224"
                        y3="-1.04154"
                        z3="-0.53091"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.4784"
                        y3="1.72624"
                        z3="0.45711"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.48411"
                        y3="1.77461"
                        z3="-0.5695"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.72799"
                        y3="-3.44945"
                        z3="-1.20764"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.43241"
                        y3="-3.69006"
                        z3="0.00477"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.13154"
                        y3="-3.47147"
                        z3="0.53317"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.75245"
                        y3="3.87227"
                        z3="0.23185"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.19868"
                        y3="3.91974"
                        z3="-0.27506"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.2774"
                        y3="1.21514"
                        z3="-1.0085"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
               </bondArray>
               <formula concise="C13H9Cl2NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">289.04999999999984</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/C13H9Cl2NO3/c1-6-9(7-4-2-3-5-8(7)16-6)12(17)10(14)11(15)13(18)19/h2-5,16,18H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,16,11,12,10,7,9,8,17,18,14,19,1,2,6,3,4,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,19.1/rA:28ClClO1OO1NC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s7;s6s7;s6s8;s7;s9;s10;s3s8;s11;s12s15;s1s14;s2s17;s4s5s18;s6;s11;s12;s13;s13;s13;s15;s16;s4;/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-8783.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=000236200-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000236200</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="28">3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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">0.000094 0.000031 0.056581 0.013328</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">-5.396636e-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">1637.5124098080</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">224</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">516</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">224</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">76</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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="1.738706"
                                 y3="-0.297403"
                                 z3="2.408717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="2.083661"
                                 y3="-0.697975"
                                 z3="-2.017911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.586334"
                                 y3="-2.804691"
                                 z3="0.418205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.447434"
                                 y3="0.713917"
                                 z3="-1.23408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.133811"
                                 y3="0.910191"
                                 z3="1.058366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.159178"
                                 y3="-0.773361"
                                 z3="-0.329991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.29329"
                                 y3="0.489101"
                                 z3="0.068204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.937645"
                                 y3="-0.935487"
                                 z3="0.122409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.697781"
                                 y3="0.552449"
                                 z3="-0.218918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.126804"
                                 y3="-1.67486"
                                 z3="-0.12965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.590549"
                                 y3="1.710872"
                                 z3="0.232341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.411231"
                                 y3="1.75965"
                                 z3="-0.348855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.368618"
                                 y3="-3.153484"
                                 z3="-0.203163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.356234"
                                 y3="-1.551158"
                                 z3="0.370692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.291884"
                                 y3="2.927601"
                                 z3="0.104887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.684891"
                                 y3="2.956993"
                                 z3="-0.182721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.560324"
                                 y3="-0.650642"
                                 z3="0.64498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.470941"
                                 y3="-0.255325"
                                 z3="-0.291613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.730637"
                                 y3="0.496837"
                                 z3="-0.055002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.12224"
                                 y3="-1.041544"
                                 z3="-0.530907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.478397"
                                 y3="1.726239"
                                 z3="0.457107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.484106"
                                 y3="1.774612"
                                 z3="-0.569497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.727988"
                                 y3="-3.449452"
                                 z3="-1.207636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.432408"
                                 y3="-3.690055"
                                 z3="0.00477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.131539"
                                 y3="-3.47147"
                                 z3="0.53317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.752445"
                                 y3="3.872274"
                                 z3="0.231851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.198681"
                                 y3="3.919737"
                                 z3="-0.275061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.277397"
                                 y3="1.215136"
                                 z3="-1.008496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="C13H9Cl2NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">289.04999999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H9Cl2NO3/c1-6-9(7-4-2-3-5-8(7)16-6)12(17)10(14)11(15)13(18)19/h2-5,16,18H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,16,11,12,10,7,9,8,17,18,14,19,1,2,6,3,4,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,19.1/rA:28ClClO1OO1NC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s7;s6s7;s6s8;s7;s9;s10;s3s8;s11;s12s15;s1s14;s2s17;s4s5s18;s6;s11;s12;s13;s13;s13;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 4.458081 0.000000 3.402439 3.551746 0.000000 4.650801 2.862735 5.478936 0.000000 3.003042 4.031475 5.176364 2.322109 0.000000 5.631725 5.508368 4.326079 7.803199 7.612462 0.000000 3.910190 4.143045 3.808484 5.890874 5.532736 2.287774 0.000000 3.577319 3.710212 2.429801 5.793071 5.477427 2.272919 1.469310 0.000000 5.225814 5.259479 4.739380 7.218776 6.959173 1.408189 1.434938 2.329922 0.000000 4.825232 4.716763 2.989612 7.081428 6.876712 1.385147 2.327363 1.422781 2.301063 0.000000 3.767653 4.244712 4.670108 5.340935 4.862405 3.617387 1.418982 2.671287 2.446631 3.735545 0.000000 6.193345 6.246560 6.115727 7.977205 7.722015 2.545591 2.504777 3.688425 1.408272 3.673372 2.880350 0.000000 5.643512 5.398669 3.039654 7.904312 7.770875 2.511186 3.807676 2.659547 3.720556 1.500069 5.197418 5.024655 0.000000 2.763454 3.068770 1.275362 4.944065 4.560836 3.667976 2.641039 1.454241 3.754971 2.535966 3.399467 5.066852 3.212721 0.000000 4.989264 5.389376 6.040285 6.295475 5.866620 4.168096 2.438776 3.879335 2.778982 4.683455 1.410158 2.462036 6.183352 4.779773 0.000000 6.072467 6.282181 6.652746 7.550285 7.226645 3.763267 2.844294 4.277543 2.404851 4.665655 2.472117 1.410248 6.118691 5.466089 1.422691 0.000000 1.807586 2.714242 2.374871 3.705171 3.038079 4.820719 3.126467 2.567891 4.508348 3.904355 3.220757 5.613695 4.734992 1.528396 4.607669 5.632226 0.000000 2.798164 1.823741 3.248823 2.394619 2.438444 5.654032 3.853969 3.500356 5.231966 4.814621 3.676028 6.217986 5.641674 2.567064 4.944399 6.075644 1.364810 0.000000 3.266270 2.827210 4.583738 1.396834 1.254193 7.011317 5.025443 4.886295 6.430748 6.247516 4.497677 7.258604 7.109691 3.970150 5.582105 6.872240 2.552830 1.486125 0.000000 6.598926 6.390808 5.116656 8.775842 8.631190 1.019695 3.271814 3.252647 2.160378 2.131633 4.542156 2.895749 2.764579 4.596664 4.916224 4.263274 5.816102 6.644203 8.016282 0.000000 3.080956 3.818298 4.532382 4.431497 3.793349 4.483244 2.195593 3.033477 3.452955 4.324214 1.092429 3.972392 5.687983 3.280811 2.168231 3.454059 2.618287 2.908162 3.514363 5.459181 0.000000 7.203221 7.165693 6.903255 9.018822 8.812812 2.881833 3.498644 4.516720 2.192611 4.201095 3.975776 1.095430 5.375465 5.947570 3.460413 2.187417 6.625100 7.250555 8.329431 2.839572 5.067809 0.000000 6.554752 5.601708 3.747507 8.295844 8.439522 2.849149 4.381589 3.360709 4.122340 2.161632 5.768113 5.323445 1.107118 3.950578 6.667227 6.488054 5.445654 6.170122 7.656082 2.863551 6.311898 5.548154 0.000000 5.229246 5.040488 2.242792 7.449984 7.297611 3.406010 4.181952 2.801120 4.432837 2.135712 5.470880 5.808621 1.098924 2.812120 6.619905 6.766618 4.313275 5.207816 6.647606 3.812710 5.761252 6.285319 1.790627 0.000000 6.108327 6.434174 3.778940 8.836372 8.500594 2.832950 4.391068 3.378329 4.116516 2.162552 5.779602 5.312326 1.106955 3.984791 6.672021 6.483605 5.475687 6.512422 7.948765 2.831658 6.328792 5.528715 1.787105 1.792772 0.000000 5.322667 5.830275 6.812409 6.258028 5.773436 5.262125 3.430037 4.812571 3.874114 5.726276 2.167457 3.445220 7.222363 5.537333 1.095227 2.178063 5.096699 5.263203 5.619064 6.006906 2.484186 4.355185 7.718974 7.596232 7.725377 0.000000 7.026003 7.229379 7.747573 8.346261 8.037464 4.693586 3.939240 5.370611 3.404803 5.698209 3.455270 2.171773 7.122123 6.556303 2.182789 1.095163 6.662054 7.041025 7.731760 5.052992 4.343778 2.518049 7.442862 7.817094 7.435569 2.498656 0.000000 5.146596 3.857313 6.340391 0.995463 2.381743 8.694267 6.697786 6.673146 8.041520 7.996664 6.018158 8.730629 8.842791 5.811401 6.879507 8.192313 4.475683 3.248441 1.953860 9.678526 5.043770 9.787373 9.267374 8.373117 9.749421 6.705061 8.927300 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H9Cl2NO3</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="1.491054"
                                 y3="-0.141763"
                                 z3="2.347005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.743517"
                                 y3="-0.586852"
                                 z3="-2.081612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.346705"
                                 y3="-2.695585"
                                 z3="0.411792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.094276"
                                 y3="0.882946"
                                 z3="-1.368255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.828853"
                                 y3="1.099471"
                                 z3="0.928451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.456795"
                                 y3="-0.751446"
                                 z3="-0.272804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.609314"
                                 y3="0.554102"
                                 z3="0.068172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.22262"
                                 y3="-0.862053"
                                 z3="0.130168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.020999"
                                 y3="0.584877"
                                 z3="-0.187261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.401381"
                                 y3="-1.628884"
                                 z3="-0.086157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.928892"
                                 y3="1.792054"
                                 z3="0.202379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.762474"
                                 y3="1.775384"
                                 z3="-0.314294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.613629"
                                 y3="-3.112975"
                                 z3="-0.137489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.089248"
                                 y3="-1.447748"
                                 z3="0.355518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.658402"
                                 y3="2.992367"
                                 z3="0.077442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.057905"
                                 y3="2.989429"
                                 z3="-0.17836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.280047"
                                 y3="-0.51925"
                                 z3="0.591913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.160587"
                                 y3="-0.116076"
                                 z3="-0.369756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.409231"
                                 y3="0.664825"
                                 z3="-0.170639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.418322"
                                 y3="-1.041923"
                                 z3="-0.448492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.144333"
                                 y3="1.832267"
                                 z3="0.402311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.84017"
                                 y3="1.765458"
                                 z3="-0.510353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.98946"
                                 y3="-3.428083"
                                 z3="-1.130045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.661841"
                                 y3="-3.627499"
                                 z3="0.054864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.352729"
                                 y3="-3.438112"
                                 z3="0.61972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.136217"
                                 y3="3.94947"
                                 z3="0.181354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.593814"
                                 y3="3.940138"
                                 z3="-0.269657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.918424"
                                 y3="1.403914"
                                 z3="-1.167461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                        </bondArray>
                        <formula concise="C13H9Cl2NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">289.04999999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H9Cl2NO3/c1-6-9(7-4-2-3-5-8(7)16-6)12(17)10(14)11(15)13(18)19/h2-5,16,18H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,16,11,12,10,7,9,8,17,18,14,19,1,2,6,3,4,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,19.1/rA:28ClClO1OO1NC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s7;s6s7;s6s8;s7;s9;s10;s3s8;s11;s12s15;s1s14;s2s17;s4s5s18;s6;s11;s12;s13;s13;s13;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4423590 0.2280081 0.1984606</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= 9870 NPrTT= 49879 LenC2= 8619 LenP2D= 27414.</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= 224 RedAO= T EigKep= 6.08D-04 NBF= 224</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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= 218 219 219 219 220 MxSgAt= 28 MxSgA2= 28.</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">-1699.79230272504</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1698.99963769038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.792665034662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1699.76383065559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.764192965207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.08246232583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.318631670247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.11122400236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028761676530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.15670415873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045480156370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.16526116779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008557009060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.16755999411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002298826314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.16781449480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000254500691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.16783407571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019580911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.16783792747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003851760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.16790190190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063974430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.16789911748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002784424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.16790263965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003522172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.16790255467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000084975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.16790271128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000156604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.16790272655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.16790272746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.16790272750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.16790272752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1700.16790272757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</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">-1700.16790273</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.693925323150e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.282774362394e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.251168726708e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=323399986.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      172186 IEndB=      172186 NGot=   939524096 MDV=   621819311</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   621819311 LenY=   621768694</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  25200 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 939523588 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=323236363.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 1.29D-14 1.15D-09 XBig12= 5.58D+02 1.50D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 1.29D-14 1.15D-09 XBig12= 1.91D+02 2.27D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 1.29D-14 1.15D-09 XBig12= 1.06D+00 1.59D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 1.29D-14 1.15D-09 XBig12= 1.61D-03 3.13D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 4 Test12= 1.29D-14 1.15D-09 XBig12= 4.29D-07 4.90D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 5 Test12= 1.29D-14 1.15D-09 XBig12= 4.91D-11 9.16D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.29D-14 1.15D-09 XBig12= 1.81D-14 3.24D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 438 with 87 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 185.51 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">220.111 6.294 201.748 5.303 2.150 134.666</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">414.329 7.658 422.630 21.754 6.276 290.932</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">PT2031S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-16T12:10:12.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-100.72786 -100.71810 -18.82116 -18.77840 -18.76314 -14.07324 -10.05845 -10.00999 -10.00072 -9.99691 -9.98000 -9.95937 -9.92870 -9.92766 -9.92396 -9.91703 -9.91556 -9.91277 -9.91241 -9.20640 -9.19670 -7.03274 -7.02327 -7.01889 -7.01710 -7.00847 -7.00791 -1.03017 -0.95800 -0.94846 -0.92952 -0.83123 -0.79341 -0.78400 -0.74627 -0.70992 -0.69563 -0.68196 -0.65724 -0.64028 -0.60606 -0.56987 -0.55140 -0.54275 -0.50174 -0.48248 -0.46658 -0.45954 -0.43395 -0.42591 -0.42492 -0.41950 -0.41555 -0.40569 -0.39998 -0.39514 -0.38286 -0.37286 -0.36783 -0.35609 -0.34956 -0.34622 -0.33965 -0.32680 -0.31411 -0.31110 -0.30368 -0.29045 -0.28518 -0.28285 -0.26368 -0.24048 -0.23643 -0.22043 -0.21521 -0.20628</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="148">-0.11088 -0.10443 -0.06482 -0.05252 -0.02910 0.00621 0.00873 0.03134 0.03469 0.04736 0.07728 0.10108 0.10937 0.11483 0.11845 0.12366 0.13525 0.13820 0.14342 0.15698 0.16915 0.17105 0.17392 0.19368 0.19762 0.20806 0.21116 0.22549 0.23200 0.23313 0.25069 0.25374 0.26054 0.27064 0.27474 0.28191 0.29951 0.30580 0.31038 0.31434 0.32744 0.33646 0.34599 0.34737 0.35412 0.36073 0.36643 0.37730 0.38386 0.39193 0.39629 0.39895 0.41028 0.41725 0.41923 0.42879 0.43486 0.45728 0.46686 0.48150 0.48342 0.49166 0.49443 0.50647 0.51350 0.53697 0.54373 0.56662 0.57473 0.57676 0.58050 0.59396 0.60852 0.61174 0.62798 0.65521 0.67135 0.67765 0.68510 0.69291 0.70595 0.71714 0.72751 0.74129 0.75817 0.77100 0.78641 0.79166 0.81015 0.82122 0.82672 0.85273 0.86567 0.89414 0.90957 0.93496 0.94433 0.96266 0.97113 0.99534 0.99581 1.01161 1.03726 1.05635 1.06153 1.10118 1.11043 1.13635 1.15375 1.17270 1.20658 1.22938 1.23707 1.25287 1.27341 1.34213 1.43608 1.47491 1.57239 1.68734 1.70459 5.87056 5.88229 5.89149 5.89955 5.91414 5.93488 8.81468 8.87522 22.25854 22.40398 22.47666 22.50271 22.55654 22.56272 22.57851 22.62611 22.66326 22.66730 22.67746 22.74140 22.78281 31.47707 41.44629 41.52254 41.54400 217.70749 217.79436</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">Cl Cl O O O N C C C C C C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">0.062939 0.014857 -0.209835 -0.404432 -0.214408 -0.440950 0.167158 0.138556 0.213187 0.230917 -0.323406 -0.370882 -0.795689 0.117001 -0.279410 -0.210936 -0.206794 -0.117562 0.186925 0.316663 0.249678 0.235254 0.239286 0.316347 0.236701 0.229104 0.228913 0.390819</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">Cl Cl O O O N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">0.062939 0.014857 -0.209835 -0.013613 -0.214408 -0.124287 0.167158 0.138556 0.213187 0.230917 -0.073727 -0.135628 -0.003355 0.117001 -0.050307 0.017976 -0.206794 -0.117562 0.186925</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.23261440e+00 4.53339919e-01 -6.31020583e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.20111124e+02 6.29432239e+00 2.01748116e+02 5.30257487e+00 2.14957648e+00 1.34666144e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-76.8791 -4.2603 -0.0020 -0.0019 0.0017 1.8602 6.5560 22.1030 27.7492</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="78">-76.8750 22.0839 27.7473 37.9912 43.6171 95.8940 103.3900 122.5953 139.6942 181.8369 189.6907 227.4915 259.0821 282.8473 288.6175 313.3246 324.8538 346.3476 398.5516 412.0677 431.6745 482.5927 487.3573 555.0680 573.5667 591.5891 615.1745 621.5678 628.8440 633.0599 671.4557 708.6223 724.4552 754.0340 756.5181 770.4004 801.2081 855.7527 856.5719 937.3580 937.7600 951.3939 980.3230 1005.2038 1022.8897 1045.1058 1046.3567 1071.0907 1116.2118 1168.8655 1193.4641 1239.8974 1261.4304 1311.7939 1325.7084 1339.8093 1393.9658 1413.1330 1419.1273 1456.7330 1460.8787 1486.4054 1489.3564 1529.5493 1542.4030 1590.8337 1603.7312 1618.7035 1633.0348 2975.3259 3048.4432 3124.9677 3132.5184 3143.9901 3162.8426 3181.2255 3525.3037 3581.9542</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">1.0457 7.1578 8.0245 11.9494 8.7508 12.7123 4.3742 7.8483 5.0351 8.6220 11.4741 8.8623 6.9528 4.2462 4.8939 6.9247 5.9296 10.9024 8.0575 14.9058 2.9229 4.6731 5.5264 4.6480 3.3078 1.4831 1.4142 2.9825 4.8010 4.5854 5.9785 5.1866 10.3510 2.2904 2.3998 4.8626 9.0570 4.1763 1.5738 3.8056 1.5477 11.0186 1.3206 1.6175 2.0907 7.5361 1.5588 2.1889 1.8551 1.2513 2.1380 1.4248 3.6686 2.6186 1.7978 3.6711 1.3846 2.9834 2.8001 1.7160 3.2130 2.4755 1.0470 8.7078 4.6062 6.3078 11.6759 9.2074 7.0000 1.0398 1.0972 1.0962 1.0862 1.0909 1.0967 1.0965 1.0642 1.0804</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0036 0.0021 0.0036 0.0102 0.0098 0.0689 0.0275 0.0695 0.0579 0.1680 0.2433 0.2702 0.2750 0.2002 0.2402 0.4005 0.3687 0.7705 0.7541 1.4912 0.3209 0.6412 0.7734 0.8437 0.6411 0.3058 0.3153 0.6789 1.1186 1.0827 1.5881 1.5345 3.2008 0.7673 0.8092 1.7004 3.4255 1.8020 0.6803 1.9701 0.8019 5.8762 0.7478 0.9630 1.2888 4.8497 1.0056 1.4795 1.3618 1.0073 1.7942 1.2906 3.4393 2.6550 1.8616 3.8827 1.5852 3.5101 3.3225 2.1455 4.0401 3.2224 1.3683 12.0029 6.4563 9.4053 17.6931 14.2142 10.9987 5.4233 6.0076 6.3069 6.2800 6.3530 6.4637 6.5377 7.7924 8.1675</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">0.0024 2.5459 0.8779 1.0022 0.7652 0.0149 0.4787 0.0391 3.4083 2.0584 1.6151 1.8575 0.2702 3.0508 2.0064 0.6579 0.7281 14.4774 2.9493 0.9389 4.6977 44.5379 0.3008 84.7961 8.1817 90.7005 50.8526 49.9844 31.0305 6.7999 3.5446 5.0034 29.0506 119.5908 21.2431 39.2459 53.6310 0.5029 1.0687 0.5102 0.9588 5.9600 0.2507 16.3281 4.9489 48.1288 4.4462 431.2299 7.5966 20.0530 54.4819 19.6822 23.6275 88.0611 14.6016 15.7560 16.5334 26.1060 202.1861 3.3262 81.5375 22.7713 15.7185 423.3481 145.6793 12.2784 78.1438 140.7657 2.5708 34.5359 12.4333 3.0257 0.6878 11.8253 26.1842 10.9734 58.9958 68.4644</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="6552">0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.06 0.01 0.00 -0.04 -0.01 0.00 0.03 0.56 -0.06 -0.19 -0.10 0.00 0.53 -0.43 0.06 -0.40 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 -0.14 0.05 -0.07 0.18 -0.02 -0.05 0.03 0.02 -0.24 0.15 -0.05 0.10 0.00 -0.04 0.09 -0.06 -0.01 0.19 -0.03 0.01 -0.02 -0.02 0.01 -0.04 -0.06 0.00 0.12 -0.04 0.00 0.09 -0.02 0.01 -0.14 -0.08 -0.01 0.17 -0.04 0.00 0.16 0.00 0.02 -0.14 -0.04 0.01 -0.09 -0.06 0.00 0.07 -0.01 0.02 -0.08 0.06 -0.01 -0.03 0.07 -0.03 0.06 -0.08 -0.01 0.30 0.00 0.02 -0.27 -0.10 -0.02 0.29 -0.27 -0.02 0.25 0.00 0.00 -0.04 0.13 0.01 0.33 -0.03 0.01 -0.18 -0.08 -0.01 0.10 0.15 -0.07 0.16 0.03 -0.12 0.03 -0.06 0.15 0.00 0.00 -0.02 -0.02 -0.17 0.31 0.01 0.15 -0.27 0.10 -0.01 -0.01 0.09 0.02 -0.01 -0.06 0.00 -0.02 0.01 0.01 -0.01 -0.01 -0.02 -0.01 0.10 0.04 -0.02 -0.16 0.03 0.00 -0.07 -0.04 -0.01 0.21 0.00 -0.02 -0.01 0.06 -0.01 -0.22 0.05 -0.01 -0.17 0.01 -0.03 0.01 -0.01 0.02 0.02 0.00 -0.01 0.05 -0.02 0.00 0.14 0.05 -0.02 -0.21 0.02 0.00 -0.03 -0.16 -0.06 0.27 -0.03 -0.01 0.13 0.04 0.05 0.31 0.08 -0.01 -0.31 0.06 0.00 -0.22 -0.14 0.27 0.03 -0.08 0.22 -0.03 0.09 -0.20 0.02 0.00 0.04 0.05 -0.18 0.28 -0.10 0.29 -0.42 0.02 0.01 0.00 -0.08 -0.03 0.02 0.04 -0.01 0.02 0.00 -0.03 0.00 0.00 0.02 0.01 -0.08 -0.06 0.03 0.11 -0.05 -0.01 0.04 0.05 0.01 -0.17 0.00 0.04 0.02 -0.09 0.02 0.15 -0.08 0.00 0.12 0.00 0.04 0.00 0.04 -0.06 -0.01 0.07 -0.10 -0.02 0.02 -0.02 -0.13 -0.07 0.04 0.14 -0.04 -0.02 0.01 0.14 0.05 -0.21 0.05 0.02 -0.11 0.00 -0.05 -0.24 -0.11 0.02 0.21 -0.10 -0.01 0.15 -0.14 0.23 -0.11 0.07 0.04 0.02 -0.10 0.19 -0.01 0.03 0.10 0.06 0.21 -0.30 0.02 0.22 -0.23 0.01 -0.02 -0.06 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                        x3="4.133811"
                        y3="0.910191"
                        z3="1.058366"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.159178"
                        y3="-0.773361"
                        z3="-0.329991"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.29329"
                        y3="0.489101"
                        z3="0.068204"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.937645"
                        y3="-0.935487"
                        z3="0.122409"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.697781"
                        y3="0.552449"
                        z3="-0.218918"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.126804"
                        y3="-1.67486"
                        z3="-0.12965"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.590549"
                        y3="1.710872"
                        z3="0.232341"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.411231"
                        y3="1.75965"
                        z3="-0.348855"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.368618"
                        y3="-3.153484"
                        z3="-0.203163"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.356234"
                        y3="-1.551158"
                        z3="0.370692"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.291884"
                        y3="2.927601"
                        z3="0.104887"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.684891"
                        y3="2.956993"
                        z3="-0.182721"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.560324"
                        y3="-0.650642"
                        z3="0.64498"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.470941"
                        y3="-0.255325"
                        z3="-0.291613"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.730637"
                        y3="0.496837"
                        z3="-0.055002"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.12224"
                        y3="-1.041544"
                        z3="-0.530907"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.478397"
                        y3="1.726239"
                        z3="0.457107"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.484106"
                        y3="1.774612"
                        z3="-0.569497"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.727988"
                        y3="-3.449452"
                        z3="-1.207636"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.432408"
                        y3="-3.690055"
                        z3="0.00477"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.131539"
                        y3="-3.47147"
                        z3="0.53317"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.752445"
                        y3="3.872274"
                        z3="0.231851"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.198681"
                        y3="3.919737"
                        z3="-0.275061"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.277397"
                        y3="1.215136"
                        z3="-1.008496"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">289.04999999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H9Cl2NO3/c1-6-9(7-4-2-3-5-8(7)16-6)12(17)10(14)11(15)13(18)19/h2-5,16,18H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,15,16,11,12,10,7,9,8,17,18,14,19,1,2,6,3,4,5/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,19.1/rA:28ClClO1OO1NC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s7;s6s7;s6s8;s7;s9;s10;s3s8;s11;s12s15;s1s14;s2s17;s4s5s18;s6;s11;s12;s13;s13;s13;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
