<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000229927</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-1.8457"
                        y3="-2.84648"
                        z3="-0.00038"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-5.77421"
                        y3="0.79137"
                        z3="-0.00006"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.93766"
                        y3="1.62401"
                        z3="0.00028"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.85843"
                        y3="0.86241"
                        z3="0.0020"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.20874"
                        y3="-1.28433"
                        z3="-0.00149"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.03029"
                        y3="-0.50121"
                        z3="-0.00022"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.35531"
                        y3="-0.15984"
                        z3="-0.00018"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.32387"
                        y3="-1.1914"
                        z3="-0.00024"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.8020"
                        y3="1.1777"
                        z3="-0.00009"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.69021"
                        y3="-0.91082"
                        z3="-0.00019"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.16424"
                        y3="1.47027"
                        z3="-0.00004"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.09372"
                        y3="0.42558"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.09932"
                        y3="0.41945"
                        z3="0.00007"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.44741"
                        y3="-0.23693"
                        z3="-0.00016"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.55264"
                        y3="0.51226"
                        z3="0.00011"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.89655"
                        y3="-0.11677"
                        z3="-0.0001"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.0733"
                        y3="2.00117"
                        z3="-0.00004"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.2521"
                        y3="-1.50299"
                        z3="-0.00047"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.42532"
                        y3="-1.71959"
                        z3="-0.00022"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.5012"
                        y3="2.50941"
                        z3="0.00005"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.49104"
                        y3="-1.33194"
                        z3="-0.00054"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.53462"
                        y3="1.61345"
                        z3="0.00051"/>
                  <atom elementType="H"
                        id="a23"
                        x3="6.78467"
                        y3="0.49062"
                        z3="0.00208"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
               </bondArray>
               <formula concise="C10H7Cl2NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">253.01789999999988</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/C10H7Cl2NO3/c11-6-1-2-8(7(12)5-6)13-9(14)3-4-10(15)16/h1-5,13,15H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,14,15,10,12,8,7,13,16,2,1,6,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,16.1/rA:23ClClO1OO1NC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s1s7;s7;s8;s9;s2s10s11;s3s6;s13;s14;s4s5s15;s9;s6;s10;s11;s14;s15;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-13246.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=000229927.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">000229927</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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 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="23">3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 2 3 4 4 5 6 6 6 7 7 8 9 9 10 10 11 11 13 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">8 12 13 16 23 16 7 13 18 8 9 10 11 17 12 19 12 20 14 15 21 16 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.7228 1.7198 1.2154 1.3726 0.9981 1.2086 1.427 1.4108 1.026 1.415 1.4102 1.3948 1.3933 1.0996 1.396 1.0929 1.3983 1.0924 1.4994 1.3352 1.0959 1.4838 1.1013</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">16 7 7 13 6 6 8 1 1 7 7 7 11 8 8 12 9 9 12 2 2 10 3 3 6 13 13 15 14 14 16 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">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 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="34">23 13 18 18 8 9 9 7 10 10 11 17 17 12 19 19 12 20 20 10 11 11 6 14 14 15 21 21 16 22 22 5 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="34">112.6189 125.4244 116.3247 118.2509 119.3557 122.3073 118.337 120.6896 117.7191 121.5913 120.5885 120.0265 119.3849 118.4057 120.664 120.9303 119.5386 120.0874 120.374 119.081 119.3801 121.5389 123.0919 123.605 113.3031 119.9066 118.2433 121.85 120.7854 123.1948 116.0198 120.5406 109.4068 130.0526</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">23 23 13 13 18 18 7 7 18 18 6 6 9 9 6 6 8 8 1 1 7 7 7 7 17 17 8 8 19 19 9 9 20 20 3 3 6 6 13 13 21 21 14 14 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">16 16 7 7 7 7 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="46">5 15 8 9 8 9 3 14 3 14 1 10 1 10 11 17 11 17 12 19 12 19 12 20 12 20 2 11 2 11 2 10 2 10 15 21 15 21 16 22 16 22 4 5 4 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="46">0.0064 179.9924 -179.988 0.0125 0.0108 -179.9887 -0.007 -179.9956 179.9942 0.0057 -0.0005 179.9994 179.999 -0.001 -179.9995 -0.0004 0.001 -179.9999 -179.9993 0.0012 0.0008 -179.9988 -0.0007 179.9992 -179.9999 0.0001 179.9992 -0.0005 -0.0013 179.999 -179.9992 0.0005 0.0008 -179.9995 0.013 -179.9877 -179.9985 0.0008 179.9989 0.0005 -0.0003 -179.9987 -179.9223 0.0619 0.0761 -179.9397</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>
                  </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">113</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">138</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">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 7021 NPrTT= 35335 LenC2= 5772 LenP2D= 18654.</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= 190 RedAO= T EigKep= 4.73D-04 NBF= 190</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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 5 out of a maximum of 113</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="63">0.00774 0.00980 0.01166 0.01314 0.01334 0.01443 0.01549 0.01747 0.01849 0.01950 0.01984 0.02021 0.02054 0.02065 0.02108 0.02125 0.02137 0.02149 0.02151 0.02946 0.13828 0.15556 0.16000 0.16000 0.16003 0.16004 0.16149 0.18240 0.21945 0.22060 0.22348 0.23082 0.24084 0.24541 0.24964 0.25000 0.25000 0.25335 0.25416 0.27834 0.32651 0.33243 0.33550 0.33716 0.34141 0.34478 0.34537 0.35244 0.37715 0.40927 0.41452 0.43121 0.43428 0.44183 0.45721 0.46132 0.47595 0.48285 0.48622 0.58244 0.58560 0.87979 0.98896</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.62326337D-06.</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">0.00161236 0.00000117 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000064 0.00000009 0.00000009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="103">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="103">3.46315 3.43599 2.39906 2.64898 1.88153 2.37356 2.66787 2.64809 1.93874 2.69101 2.69089 2.65047 2.66253 2.06251 2.66309 2.06450 2.66018 2.06599 2.82088 2.57241 2.07701 2.79941 2.06865 1.90848 2.23421 2.00615 2.04282 2.07770 2.15546 2.05003 2.07848 2.06207 2.14263 2.10721 2.06495 2.11102 2.05784 2.10702 2.11832 2.08837 2.09310 2.10171 2.07225 2.09065 2.12029 2.16439 2.14806 1.97073 2.11131 2.09433 2.07755 2.10756 2.10713 2.06850 2.13842 1.93128 2.21349 0.00005 3.14154 -3.14157 0.00002 0.00000 -3.14159 0.00012 3.14148 -3.14146 -0.00009 0.00000 3.14159 3.14159 -0.00001 -3.14159 0.00001 0.00000 -3.14158 3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -0.00011 3.14147 -3.14148 0.00010 -3.14159 0.00000 0.00001 -3.14158 -3.14150 -0.00001 0.00010 3.14159</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="103">0.00002 -0.00029 -0.00040 -0.00054 0.00000 -0.00067 0.00004 -0.00014 0.00000 -0.00001 0.00003 0.00001 -0.00002 0.00003 0.00005 -0.00008 -0.00008 -0.00003 0.00006 -0.00010 -0.00002 0.00013 -0.00003 0.00019 -0.00030 0.00004 0.00026 0.00022 -0.00015 -0.00006 0.00005 -0.00024 0.00019 -0.00004 0.00000 0.00003 -0.00026 0.00017 0.00009 0.00000 0.00001 -0.00001 -0.00005 -0.00011 0.00016 -0.00015 0.00006 0.00009 0.00004 -0.00006 0.00002 0.00005 -0.00004 -0.00001 -0.00008 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="103">-0.00022 -0.00058 -0.00032 -0.00088 -0.00002 -0.00053 0.00010 -0.00018 0.00010 -0.00033 0.00009 0.00001 -0.00003 0.00012 -0.00007 -0.00030 -0.00042 -0.00018 -0.00033 -0.00020 -0.00005 -0.00049 0.00006 -0.00002 -0.00120 0.00023 0.00097 0.00050 -0.00027 -0.00023 -0.00028 -0.00030 0.00058 0.00000 -0.00003 0.00004 -0.00077 0.00061 0.00015 -0.00020 0.00022 -0.00003 -0.00024 -0.00038 0.00062 -0.00048 -0.00018 0.00066 -0.00008 -0.00023 0.00031 -0.00014 0.00018 -0.00003 -0.00027 -0.00003 0.00031 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00004 -0.00003 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00005 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 0.00001 0.00005 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="103">0.00017 -0.00054 -0.00024 -0.00050 0.00001 -0.00036 0.00024 -0.00005 -0.00011 0.00021 0.00010 0.00007 0.00001 -0.00010 0.00019 0.00000 0.00015 0.00005 0.00047 -0.00002 -0.00003 0.00092 -0.00016 0.00143 0.00020 -0.00063 0.00043 0.00005 0.00011 -0.00016 0.00031 -0.00084 0.00053 -0.00020 0.00006 0.00013 -0.00056 0.00040 0.00017 0.00021 -0.00011 -0.00010 -0.00001 -0.00016 0.00017 0.00018 0.00023 -0.00041 0.00026 -0.00022 -0.00004 0.00043 -0.00036 -0.00007 -0.00006 0.00035 -0.00029 -0.00028 0.00030 -0.00007 -0.00008 0.00000 0.00000 -0.00060 0.00058 -0.00068 0.00050 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00058 0.00059 -0.00059 -0.00058 -0.00004 -0.00002 -0.00006 -0.00003 -0.00034 0.00028 -0.00036 0.00025</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="103">-0.00005 -0.00111 -0.00057 -0.00138 -0.00001 -0.00089 0.00034 -0.00023 -0.00001 -0.00012 0.00018 0.00009 -0.00003 0.00002 0.00011 -0.00030 -0.00027 -0.00013 0.00014 -0.00022 -0.00008 0.00044 -0.00010 0.00142 -0.00100 -0.00040 0.00140 0.00054 -0.00016 -0.00039 0.00003 -0.00114 0.00111 -0.00020 0.00003 0.00017 -0.00133 0.00101 0.00032 0.00002 0.00011 -0.00013 -0.00025 -0.00054 0.00079 -0.00030 0.00005 0.00025 0.00018 -0.00045 0.00027 0.00029 -0.00019 -0.00010 -0.00033 0.00032 0.00001 -0.00026 0.00029 -0.00006 -0.00007 0.00001 0.00001 -0.00056 0.00056 -0.00064 0.00048 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00056 0.00056 -0.00055 -0.00054 -0.00004 -0.00002 -0.00005 -0.00002 -0.00029 0.00029 -0.00031 0.00026</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="103">3.46309 3.43488 2.39850 2.64761 1.88151 2.37267 2.66821 2.64786 1.93873 2.69089 2.69108 2.65056 2.66251 2.06253 2.66320 2.06420 2.65991 2.06586 2.82102 2.57219 2.07693 2.79985 2.06855 1.90989 2.23321 2.00576 2.04422 2.07825 2.15530 2.04964 2.07850 2.06094 2.14374 2.10701 2.06498 2.11119 2.05651 2.10803 2.11864 2.08839 2.09322 2.10158 2.07200 2.09011 2.12108 2.16409 2.14811 1.97099 2.11149 2.09388 2.07781 2.10784 2.10695 2.06839 2.13808 1.93160 2.21350 -0.00022 -3.14136 3.14155 -0.00005 0.00002 -3.14158 -0.00044 -3.14114 3.14109 0.00039 -0.00001 3.14159 3.14159 0.00000 -3.14159 -0.00001 0.00000 3.14158 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14158 0.00001 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 0.00045 -3.14115 3.14116 -0.00044 3.14155 -0.00002 -0.00003 3.14158 3.14140 0.00028 -0.00022 -3.14133</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">0.000674 0.000126 0.005446 0.001612</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.317689e-06</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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 2 3 4 4 5 6 6 6 7 7 8 9 9 10 10 11 11 13 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">8 12 13 16 23 16 7 13 18 8 9 10 11 17 12 19 12 20 14 15 21 16 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.8326 1.8183 1.2695 1.4018 0.9957 1.256 1.4118 1.4013 1.0259 1.424 1.424 1.4026 1.409 1.0914 1.4092 1.0925 1.4077 1.0933 1.4927 1.3613 1.0991 1.4814 1.0947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =   -0.0004|-DE/DX =   -0.0005|-DE/DX =    0.0|-DE/DX =   -0.0007|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">16 7 7 13 6 6 8 1 1 7 7 7 11 8 8 12 9 9 12 2 2 10 3 3 6 13 13 15 14 14 16 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">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 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="34">23 13 18 18 8 9 9 7 10 10 11 17 17 12 19 19 12 20 20 10 11 11 6 14 14 15 21 21 16 22 22 5 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="34">109.3477 128.0108 114.9441 117.0451 119.0436 123.4986 117.4578 119.088 118.1481 122.7639 120.7344 118.3129 120.9527 117.9057 120.7236 121.3707 119.6548 119.9261 120.4191 118.7312 119.7854 121.4834 124.0104 123.0749 112.9147 120.9693 119.9961 119.0346 120.754 120.7299 118.5161 122.5222 110.6544 126.8234</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">23 23 13 13 18 18 7 7 18 18 6 6 9 9 6 6 8 8 1 1 7 7 7 7 17 17 8 8 19 19 9 9 20 20 3 3 6 6 13 13 21 21 14 14 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">16 16 7 7 7 7 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="45">5 15 8 9 8 9 3 14 3 14 1 10 1 10 11 17 11 17 12 19 12 19 12 20 12 20 2 11 2 11 2 10 2 10 15 21 15 21 16 22 16 22 4 5 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="45">0.0026 -180.003 180.0011 0.001 0.0001 -179.9999 0.0067 -180.0062 180.0077 -0.0052 -0.0001 179.9996 180.0 -0.0004 -179.9997 0.0007 0.0002 180.0006 -180.0001 -0.0002 0.0003 180.0001 0.0 180.0002 -180.0004 -0.0002 -180.0001 0.0 0.0 -179.9999 180.0 -0.0001 -0.0001 -180.0003 -0.0061 -180.0068 180.0066 0.0059 180.0001 0.0 0.0008 180.0007 180.0056 -0.0003 0.0057</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.845701"
                                 y3="-2.846477"
                                 z3="-0.000378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-5.774206"
                                 y3="0.791366"
                                 z3="-0.000055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.937659"
                                 y3="1.624013"
                                 z3="0.000275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.858432"
                                 y3="0.862408"
                                 z3="0.002003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.208739"
                                 y3="-1.284326"
                                 z3="-0.00149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.030293"
                                 y3="-0.501209"
                                 z3="-0.00022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.355313"
                                 y3="-0.159842"
                                 z3="-0.000178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.323869"
                                 y3="-1.1914"
                                 z3="-0.00024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.801998"
                                 y3="1.177703"
                                 z3="-0.000086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.690205"
                                 y3="-0.910818"
                                 z3="-0.000191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.16424"
                                 y3="1.470273"
                                 z3="-0.000037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.093717"
                                 y3="0.42558"
                                 z3="-0.000095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.099316"
                                 y3="0.419449"
                                 z3="0.000074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.447406"
                                 y3="-0.236934"
                                 z3="-0.000162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.552638"
                                 y3="0.512264"
                                 z3="0.000105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.896549"
                                 y3="-0.116773"
                                 z3="-0.000096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.073298"
                                 y3="2.001167"
                                 z3="-0.000038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.2521"
                                 y3="-1.50299"
                                 z3="-0.000468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.425317"
                                 y3="-1.719587"
                                 z3="-0.00022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.501196"
                                 y3="2.509408"
                                 z3="0.000047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.49104"
                                 y3="-1.33194"
                                 z3="-0.000541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.534624"
                                 y3="1.613445"
                                 z3="0.000507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="6.784665"
                                 y3="0.490619"
                                 z3="0.002084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                        </bondArray>
                        <formula concise="C10H7Cl2NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">253.01789999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H7Cl2NO3/c11-6-1-2-8(7(12)5-6)13-9(14)3-4-10(15)16/h1-5,13,15H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,14,15,10,12,8,7,13,16,2,1,6,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,16.1/rA:23ClClO1OO1NC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s1s7;s7;s8;s9;s2s10s11;s3s6;s13;s14;s4s5s15;s9;s6;s10;s11;s14;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0503002 0.1461436 0.1282924</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">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">7   C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">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>
                     </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="190">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="190">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  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="190">0.74381 1.22404 0.97453 1.00948 1.08810 0.93085 1.80174 1.78452 1.80267 0.22683 0.22814 0.22745 0.91640 0.69885 0.92136 0.90870 0.54993 0.95977 0.74381 1.22405 0.97435 1.00991 1.08829 0.92440 1.78395 1.80273 1.80232 0.22817 0.22685 0.22756 0.69192 0.92848 0.91583 0.53391 0.92846 0.96037 1.13241 0.85926 0.97017 0.83772 1.32170 1.07262 1.02653 0.43663 0.19356 0.37098 1.13232 0.85942 0.95157 0.87942 1.00205 1.20239 1.25904 0.20934 0.40935 0.51645 1.13245 0.85923 0.97506 0.82767 1.28895 1.09800 1.02373 0.42738 0.21384 0.36397 1.15916 0.83108 0.82251 0.76710 0.96121 0.99740 1.15184 0.14498 0.16856 0.48736 1.17433 0.81405 0.76267 0.25740 0.81563 0.94081 0.83494 -0.12720 -0.29414 0.19115 1.17430 0.81388 0.74007 0.70523 0.95091 0.79208 0.87203 0.14934 -0.06085 0.26914 1.17434 0.81405 0.75434 0.54496 0.95047 0.92646 0.75729 0.03978 0.09474 0.22696 1.17432 0.81404 0.74984 0.50135 0.91564 0.92927 0.79512 0.04848 0.06098 0.21046 1.17435 0.81404 0.75135 0.52725 0.91764 0.94082 0.77381 -0.01663 0.11892 0.22637 1.17436 0.81399 0.75401 0.60866 0.80826 0.95476 0.84190 -0.05757 0.00632 0.25258 1.17447 0.81409 0.79357 0.19839 0.89860 0.86423 0.75860 0.06537 0.03086 0.14945 1.17442 0.81396 0.76151 0.55200 0.91756 0.95336 0.73687 0.04718 0.11912 0.23420 1.17441 0.81404 0.76316 0.52598 0.90034 0.97075 0.74002 0.00529 0.11433 0.20634 1.17456 0.81397 0.80935 0.19456 0.89284 0.84768 0.74313 0.12323 0.07849 0.16241 0.49792 0.18255 0.48836 0.19945 0.50800 0.21458 0.51167 0.22837 0.51011 0.23883 0.49984 0.21091 0.46916 0.14676</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.6932 -0.8941 0.0014</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.1313</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-99.5813 -107.8312 -107.3815</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.7969 0.0138 -0.0077</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.3500 -2.8999 -2.4501 4.7969 0.0138 -0.0077</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">306.0965 44.0886 0.0187 12.9888 41.1937 0.1090 59.1477 12.5586 0.0070 -0.0431</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7254.3206 -1185.3475 -109.3003 312.7358 0.5781 -33.1902 -0.1329 -0.1745 -0.1254 -1684.2264 -1420.4075 -226.9071 -0.2518 -0.0430 -4.1351</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="-1.671466"
                                 y3="-2.887463"
                                 z3="-0.000749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-5.93035"
                                 y3="0.67788"
                                 z3="-0.000117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.990062"
                                 y3="1.764388"
                                 z3="0.000362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.958192"
                                 y3="0.771996"
                                 z3="0.00086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.111997"
                                 y3="-1.400501"
                                 z3="0.000115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.036154"
                                 y3="-0.393289"
                                 z3="-0.000237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.343046"
                                 y3="-0.091773"
                                 z3="-0.000204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.28431"
                                 y3="-1.160352"
                                 z3="-0.000426">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.857215"
                                 y3="1.236116"
                                 z3="0.000044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.671067"
                                 y3="-0.95034"
                                 z3="-0.000401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.246569"
                                 y3="1.4703"
                                 z3="0.00007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.136707"
                                 y3="0.379754"
                                 z3="-0.00015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.114984"
                                 y3="0.501019"
                                 z3="-0.000024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.439932"
                                 y3="-0.186586"
                                 z3="0.000007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.599319"
                                 y3="0.526752"
                                 z3="0.000338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.911608"
                                 y3="-0.160556"
                                 z3="0.000367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.148092"
                                 y3="2.065797"
                                 z3="0.000206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.26017"
                                 y3="-1.394468"
                                 z3="-0.000428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.363546"
                                 y3="-1.795327"
                                 z3="-0.000574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.626911"
                                 y3="2.495281"
                                 z3="0.000259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.489182"
                                 y3="-1.28459"
                                 z3="-0.000226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.582642"
                                 y3="1.621309"
                                 z3="0.000587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="6.829439"
                                 y3="0.290053"
                                 z3="0.00092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                        </bondArray>
                        <formula concise="C10H7Cl2NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">253.01789999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H7Cl2NO3/c11-6-1-2-8(7(12)5-6)13-9(14)3-4-10(15)16/h1-5,13,15H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,14,15,10,12,8,7,13,16,2,1,6,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,16.1/rA:23ClClO1OO1NC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s1s7;s7;s8;s9;s2s10s11;s3s6;s13;s14;s4s5s15;s9;s6;s10;s11;s14;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 5.554257 0.000000 5.359426 7.005184 0.000000 8.461875 11.888915 5.066277 0.000000 6.944525 11.236241 5.196814 2.331478 0.000000 3.022725 6.061895 2.359134 6.035597 5.174811 0.000000 2.814914 4.651422 2.981397 7.352155 6.586377 1.411773 0.000000 1.832619 4.083222 4.390400 8.465980 7.400205 2.443959 1.424022 0.000000 4.127761 4.111211 2.895869 7.829176 7.451287 2.497961 1.423960 2.434229 0.000000 2.784036 2.784862 5.394059 9.782080 8.794593 3.748839 2.481294 1.402570 2.840889 0.000000 4.633686 2.798323 4.246826 9.231211 8.837824 3.774816 2.462412 2.801120 1.408952 2.457579 0.000000 4.092936 1.818250 5.310459 10.102517 9.418484 4.243862 2.833175 2.409004 2.435044 1.409244 1.407706 0.000000 4.387039 7.047553 1.269530 4.850783 4.426274 1.401307 2.528500 3.783563 3.061753 5.001273 4.467958 5.253091 0.000000 4.919180 8.414804 2.430726 3.646510 2.934880 2.412649 3.784166 4.823555 4.526539 6.158542 5.922970 6.600979 1.492746 0.000000 6.279971 9.530868 2.887901 2.371587 2.450000 3.680031 4.980919 6.120736 5.502451 7.418917 6.910606 7.737423 2.484469 1.361260 0.000000 7.125510 10.874329 4.368517 1.401782 1.256033 4.881006 6.255033 7.265042 6.911416 8.618937 8.319589 9.064433 3.853835 2.471813 1.481383 0.000000 4.980834 4.979589 2.159293 7.223102 7.155693 2.729385 2.166361 3.420385 1.091433 3.932237 2.181336 3.431409 2.751371 4.236407 4.990649 6.455743 0.000000 2.441363 6.528182 3.242085 6.095984 4.851831 1.025935 2.065748 2.555228 3.376876 3.956245 4.528147 4.741349 2.079321 2.492056 3.852402 4.812319 3.735858 0.000000 2.905178 2.927734 6.429050 10.636232 9.483766 4.617691 3.467782 2.174032 3.933363 1.092488 3.451370 2.186877 5.940328 6.991091 8.294533 9.418119 5.024682 4.641060 0.000000 5.726928 2.934072 4.674467 9.738784 9.567948 4.664963 3.450926 3.894385 2.171939 3.445904 1.093273 2.176086 5.144186 6.633174 7.489560 8.942024 2.515751 5.499049 4.353383 0.000000 4.458721 8.645219 3.397591 4.032813 2.625375 2.609936 4.013575 4.775108 5.024453 6.169311 6.363038 6.831724 2.253180 1.099107 2.124467 2.670506 4.945185 2.231719 6.871734 7.189855 0.000000 6.923487 9.559659 2.596525 2.522810 3.386778 4.078748 5.215080 6.492978 5.453478 7.696082 6.830881 7.818556 2.710053 2.138755 1.094685 2.222880 4.751569 4.487063 8.649584 7.262333 3.104819 0.000000 9.075351 12.765682 6.022624 0.995661 2.409892 6.827568 8.181401 9.228440 8.738021 10.573515 10.144897 10.966514 5.718349 4.415310 3.238781 1.970057 8.172776 6.781807 11.385593 10.686360 4.617070 3.509122 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0244774 0.1434850 0.1258578</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= 174 174 174 174 174 MxSgAt= 23 MxSgA2= 23.</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 7021 NPrTT= 35335 LenC2= 5753 LenP2D= 18519.</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= 190 RedAO= T EigKep= 5.42D-04 NBF= 190</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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= 172 172 173 174 174 MxSgAt= 23 MxSgA2= 23.</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">-1584.44614097235</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.29227838071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.153862591632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.67703130054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.384752919824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.70042346556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023392165019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.80131111711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100887651551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.80530153206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003990414955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.80588659399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000585061925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.80600279077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000116196780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.80601193354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009142773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.80601098030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000953239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.80600952352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001456780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.80601133074</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001807214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.80601128818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000042558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.80601134746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.80601134837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.80601134843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.80601134845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.80601134846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-1584.80601135</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.580112589690e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.093300307243e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.751713201349e+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=168242601.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129176 IEndB=      129176 NGot=   939524096 MDV=   774765336</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   774765336 LenY=   774728795</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=  18145 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">2.72722531e-01 -3.51763038e-01 5.58361712e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="23">17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016092417 -0.046033243 -0.000003674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.046226153 0.009574821 0.000001594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003368586 0.073301940 0.000023352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018423768 0.027697531 0.000038074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006482202 -0.073190519 -0.000102017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004522105 0.001104132 0.000004428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017884149 -0.004714536 -0.000000772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009608682 0.031530004 0.000002914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008105199 0.015166028 0.000001298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002909574 -0.003763164 -0.000000643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002546575 0.005358886 0.000000150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024608005 -0.003177463 -0.000000077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004832816 -0.070060472 -0.000036713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027612651 -0.011042803 0.000000786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023481331 0.012367635 -0.000009962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013635773 0.049317857 0.000083505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003212590 -0.007092445 0.000000106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000687843 0.001532818 0.000002900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000220446 -0.000248192 -0.000000778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000467008 0.000543131 -0.000000540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003853679 -0.001387328 -0.000001831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003730675 -0.004929514 0.000003968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005455797 -0.001855107 -0.000006067</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.073301940</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020218719</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.82538120193</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.82548898749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000107785551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.82548063806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008349426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.82549171231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011074254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.82563262062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000140908302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.82563182575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000794862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.82563282865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001002895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.82563282561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000003037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.82563287535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.82563287622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.82563287640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.82563287645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.82563287645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</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">-1584.82563288</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.579183973932e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.057261842654e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.734168703012e+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=168242601.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129176 IEndB=      129176 NGot=   939524096 MDV=   774765336</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   774765336 LenY=   774728795</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=  18145 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">
                  <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="190">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="190">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="190">-100.739229 -100.719402 -18.826242 -18.781485 -18.765088 -14.075599 -10.055552 -10.037202 -9.999099 -9.994733 -9.989131 -9.955308 -9.950849 -9.950698 -9.941036 -9.936749 -9.218124 -9.198351 -7.043711 -7.030313 -7.029832 -7.024259 -7.010322 -7.009939 -1.030275 -0.979211 -0.950448 -0.900339 -0.838768 -0.811598 -0.774517 -0.759034 -0.709344 -0.699854 -0.651265 -0.610478 -0.585179 -0.555588 -0.537299 -0.513299 -0.499002 -0.461885 -0.448776 -0.436389 -0.431109 -0.421102 -0.420799 -0.413588 -0.410816 -0.395962 -0.380259 -0.371295 -0.367308 -0.352506 -0.349243 -0.337204 -0.316209 -0.307573 -0.292616 -0.284536 -0.280334 -0.271736 -0.254009 -0.251532 -0.234737 -0.221495 -0.137096 -0.072655 -0.066798 -0.059984 -0.025506 -0.015367 0.023114 0.028256 0.040161 0.073228 0.097906 0.111457 0.112633 0.127282 0.138963 0.139291 0.150370 0.169748 0.179117 0.185613 0.204732 0.216759 0.233582 0.239053 0.248844 0.269804 0.270261 0.272687 0.287775 0.295619 0.303680 0.309816 0.320753 0.322289 0.335421 0.337057 0.340413 0.350151 0.363371 0.365085 0.376110 0.379004 0.381859 0.388231 0.394089 0.413492 0.424024 0.430001 0.445486 0.473855 0.481017 0.486285 0.500559 0.524599 0.535524 0.548782 0.558344 0.575478 0.581549 0.586917 0.608592 0.625921 0.627434 0.666802 0.671512 0.684658 0.706321 0.721240 0.731365 0.738928 0.753817 0.754262 0.761418 0.770752 0.788706 0.818324 0.839123 0.851970 0.881461 0.895488 0.909237 0.926764 0.940900 0.980085 0.994007 1.004701 1.024661 1.057049 1.102219 1.131968 1.176609 1.243429 1.276341 1.279558 1.326642 1.372809 1.438250 1.547649 1.682005 1.708581 5.841953 5.860838 5.876841 5.886976 5.893537 5.906428 8.771550 8.842151 22.221236 22.297517 22.423778 22.487944 22.530505 22.546100 22.608492 22.658136 22.681946 22.742982 31.475686 41.437712 41.515919 41.535824 217.667657 217.753609</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="190">137.016854 137.016887 29.116116 29.117355 29.117265 22.044254 15.957779 15.957785 15.955430 15.956213 15.956543 15.953890 15.954387 15.954014 15.954640 15.954320 21.398320 21.398182 20.479626 20.496875 20.498207 20.478982 20.497718 20.497791 2.511413 2.425808 2.848257 2.100451 1.996231 2.592875 2.290362 1.786758 1.904799 2.017534 1.868302 1.696406 1.776411 1.752567 1.660160 1.586273 1.221117 1.725769 1.779624 1.755072 2.121227 1.265739 1.790502 1.447240 1.509827 1.895396 1.271762 1.894999 2.085455 1.569378 2.203499 1.682748 1.829168 2.395894 2.282246 2.406729 1.958764 1.785944 1.508768 2.421388 2.421687 1.818001 1.834867 1.484540 1.822321 2.716817 2.202099 2.768992 1.964931 1.587371 1.384333 1.915644 1.951759 1.749587 1.570456 1.449425 1.699236 2.512262 1.532701 1.451557 1.335449 1.998372 1.516797 1.564204 1.232217 1.640780 1.249201 1.409850 1.373627 1.263875 1.472381 1.871377 2.058355 1.370061 2.102771 1.422459 1.405491 1.550867 2.305666 1.592869 1.471460 2.045164 2.428197 2.068943 1.487100 2.163918 2.536245 2.048682 1.917139 1.491056 2.312000 2.820915 2.710733 1.570288 2.433794 2.528386 2.651390 3.141734 2.216193 2.325064 2.175765 2.895268 2.364287 3.216528 2.711190 3.094111 3.019670 3.168736 2.827819 2.654327 2.724648 2.651443 2.652824 2.810017 2.661978 2.842087 2.891707 2.673834 2.890472 2.916023 2.964179 2.651381 2.807649 2.803421 2.925521 2.894660 2.997087 2.758658 2.978734 2.824865 3.539720 2.995876 3.341076 2.973696 2.776546 2.817572 2.975849 3.469710 3.535847 4.850090 5.091510 5.130391 16.517002 16.517521 16.571394 16.544792 16.547268 16.523628 34.842788 34.898275 57.408647 57.410050 57.403911 57.406861 57.384840 57.406636 57.394884 57.397489 57.394862 57.383328 80.072109 105.854815 105.842643 105.844164 561.899699 562.001133</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.579183973932D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT790.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jan  5 00:52:15 2018</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">Cl Cl O O O N C C C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">0.002821 0.004620 -0.221580 -0.421333 -0.210276 -0.491201 0.630355 -0.406128 -0.283401 -0.199495 -0.227904 -0.157255 0.252371 -0.310175 -0.214674 0.159786 0.319522 0.312186 0.277421 0.259958 0.251052 0.289250 0.384082</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-14.07560 -10.05555 -10.03720 -9.99910 -9.99473 -9.98913 -9.95531 -9.95085 -9.95070 -9.94104 -9.93675 -9.21812 -9.19835 -7.04371 -7.03031 -7.02983 -7.02426 -7.01032 -7.00994 -1.03028 -0.97921 -0.95045 -0.90034 -0.83877 -0.81160 -0.77452 -0.75903 -0.70934 -0.69985 -0.65127 -0.61048 -0.58518 -0.55559 -0.53730 -0.51330 -0.49900 -0.46188 -0.44878 -0.43639 -0.43111 -0.42110 -0.42080 -0.41359 -0.41082 -0.39596 -0.38026 -0.37129 -0.36731 -0.35251 -0.34924 -0.33720 -0.31621 -0.30757 -0.29262 -0.28454 -0.28033 -0.27174 -0.25401 -0.25153 -0.23474 -0.22149</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3   O  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="190">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="190">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  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="190">0.74384 1.22401 0.97490 1.00980 1.08932 0.93638 1.80050 1.78397 1.80285 0.22725 0.22877 0.22773 0.89649 0.68402 0.92010 0.91132 0.60887 0.97758 0.74384 1.22401 0.97469 1.01023 1.09026 0.92801 1.78203 1.80285 1.80252 0.22885 0.22717 0.22781 0.66048 0.92608 0.91518 0.56309 0.95334 0.97603 1.13252 0.85917 0.97416 0.86278 1.32100 1.03025 1.02419 0.45306 0.21397 0.38371 1.13238 0.85935 0.95631 0.89264 0.99553 1.18325 1.26021 0.20996 0.41020 0.51604 1.13255 0.85915 0.97861 0.85321 1.29882 1.05096 1.01963 0.45420 0.21756 0.37681 1.15914 0.83109 0.82436 0.75616 0.96674 1.00519 1.14734 0.12738 0.16867 0.47621 1.17434 0.81409 0.76388 0.26632 0.82142 0.93627 0.82925 -0.12160 -0.30395 0.19275 1.17445 0.81388 0.73716 0.74823 0.93096 0.74821 0.86466 0.12338 -0.05277 0.26740 1.17436 0.81407 0.75560 0.54813 0.93898 0.92292 0.75886 0.05448 0.10919 0.22875 1.17435 0.81406 0.75246 0.51451 0.91007 0.93125 0.78777 0.04559 0.06412 0.21258 1.17438 0.81407 0.75334 0.53485 0.90964 0.94138 0.76721 -0.01840 0.10725 0.22737 1.17448 0.81401 0.74924 0.65002 0.76372 0.94127 0.83369 -0.04508 -0.01907 0.25189 1.17452 0.81412 0.79228 0.21786 0.88845 0.85459 0.75217 0.08096 0.02086 0.16193 1.17445 0.81398 0.76254 0.55668 0.91272 0.95049 0.72950 0.03888 0.12286 0.23505 1.17443 0.81406 0.76489 0.52537 0.89573 0.97017 0.73280 -0.00312 0.12410 0.20811 1.17465 0.81400 0.80868 0.22995 0.87062 0.84113 0.72892 0.11761 0.06775 0.17537 0.50123 0.17640 0.48707 0.19476 0.50632 0.21043 0.50987 0.22775 0.50782 0.23976 0.50255 0.20612 0.47223 0.14322</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">Cl Cl O O O N C C C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.047685 -0.036482 -0.254814 -0.415876 -0.241522 -0.462279 0.627235 -0.355551 -0.305341 -0.206753 -0.211084 -0.114182 0.242254 -0.297157 -0.206547 0.171330 0.322363 0.318164 0.283251 0.262381 0.252417 0.291325 0.384552</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">2.53680319e-01 -3.26669923e-01 -8.03730302e-05</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.6448 -0.8303 -0.0002</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.0513</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-100.3754 -109.7540 -108.0607</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.1283 0.0026 -0.0004</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.6880 -3.6907 -1.9973 3.1283 0.0026 -0.0004</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">319.5509 48.7222 0.0211 7.9917 32.6496 0.0336 59.1376 13.5037 0.0044 -0.0092</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7453.8287 -1225.8277 -110.5710 230.8101 -0.0497 -19.4325 -0.1163 -0.2908 -0.1282 -1721.4409 -1456.2608 -233.1656 -0.0509 -0.1103 -0.4773</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">-1584.8256329</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.494E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.917E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.2288742,-2.7439318,-1.4849424,2.3258405,0.0019405,-0.0002897</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C10H7Cl2N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2536803 -0.3266699 -0.0000804</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="-1.67146571"
                        y3="-2.88746322"
                        z3="-0.00074925">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000078018 -0.000041043 -0.000000098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000286144 -0.000024458 0.000000035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000044831 -0.000410358 -0.000011386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000364360 -0.000551650 -0.000003774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000074102 0.000665819 -0.000004113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000338549 0.000020617 -0.000006148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000037243 -0.000155460 -0.000000661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000026128 0.000474948 0.000000686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000006401 0.000060648 -0.000000718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000264535 -0.000514124 -0.000000285</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000114656 0.000012263 -0.000000223</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000025459 0.000148739 0.000000098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000209086 0.000404992 0.000027507</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000165648 0.000074116 -0.000007270</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000187316 -0.000044067 -0.000004571</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000527107 -0.000232367 0.000012639</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000031437 0.000010894 0.000000812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000114585 -0.000026455 -0.000001279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000016400 0.000092425 0.000000065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000003041 -0.000029825 0.000000009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000038336 0.000017308 -0.000000957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000008491 -0.000032905 -0.000000167</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000047560 0.000079942 -0.000000201</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-5.93035022"
                        y3="0.67787974"
                        z3="-0.00011716"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.99006162"
                        y3="1.76438831"
                        z3="0.00036197"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.95819224"
                        y3="0.77199594"
                        z3="0.00085969"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.11199731"
                        y3="-1.40050113"
                        z3="0.00011515"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.03615366"
                        y3="-0.39328923"
                        z3="-0.00023696"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.34304629"
                        y3="-0.09177343"
                        z3="-0.00020352"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.28430992"
                        y3="-1.16035199"
                        z3="-0.00042561"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.85721518"
                        y3="1.23611626"
                        z3="0.00004424"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.67106743"
                        y3="-0.95033989"
                        z3="-0.00040103"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.24656927"
                        y3="1.47029967"
                        z3="0.00007041"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.13670743"
                        y3="0.37975376"
                        z3="-0.00015001"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.11498369"
                        y3="0.5010192"
                        z3="-0.00002448"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.43993209"
                        y3="-0.1865863"
                        z3="0.00000741"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.59931929"
                        y3="0.52675151"
                        z3="0.00033815"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.91160835"
                        y3="-0.16055641"
                        z3="0.00036717"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.14809187"
                        y3="2.06579739"
                        z3="0.00020624"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.26016988"
                        y3="-1.39446782"
                        z3="-0.00042774"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.36354601"
                        y3="-1.79532668"
                        z3="-0.00057404"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.62691102"
                        y3="2.49528104"
                        z3="0.00025894"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.48918194"
                        y3="-1.2845895"
                        z3="-0.00022644"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.58264191"
                        y3="1.62130916"
                        z3="0.00058699"/>
                  <atom elementType="H"
                        id="a23"
                        x3="6.82943939"
                        y3="0.29005262"
                        z3="0.00091988"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">253.01789999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H7Cl2NO3/c11-6-1-2-8(7(12)5-6)13-9(14)3-4-10(15)16/h1-5,13,15H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,14,15,10,12,8,7,13,16,2,1,6,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,16.1/rA:23ClClO1OO1NC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s1s7;s7;s8;s9;s2s10s11;s3s6;s13;s14;s4s5s15;s9;s6;s10;s11;s14;s15;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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000229927</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">63</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H7Cl2NO3)]</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="-1.67147"
                        y3="-2.88746"
                        z3="-0.00075"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-5.93035"
                        y3="0.67788"
                        z3="-0.00012"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.99006"
                        y3="1.76439"
                        z3="0.00036"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.95819"
                        y3="0.7720"
                        z3="0.00086"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.1120"
                        y3="-1.4005"
                        z3="0.00012"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.03615"
                        y3="-0.39329"
                        z3="-0.00024"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.34305"
                        y3="-0.09177"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.28431"
                        y3="-1.16035"
                        z3="-0.00043"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.85722"
                        y3="1.23612"
                        z3="0.00004"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.67107"
                        y3="-0.95034"
                        z3="-0.0004"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.24657"
                        y3="1.4703"
                        z3="0.00007"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.13671"
                        y3="0.37975"
                        z3="-0.00015"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.11498"
                        y3="0.50102"
                        z3="-0.00002"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.43993"
                        y3="-0.18659"
                        z3="0.00001"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.59932"
                        y3="0.52675"
                        z3="0.00034"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.91161"
                        y3="-0.16056"
                        z3="0.00037"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.14809"
                        y3="2.0658"
                        z3="0.00021"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.26017"
                        y3="-1.39447"
                        z3="-0.00043"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.36355"
                        y3="-1.79533"
                        z3="-0.00057"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.62691"
                        y3="2.49528"
                        z3="0.00026"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.48918"
                        y3="-1.28459"
                        z3="-0.00023"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.58264"
                        y3="1.62131"
                        z3="0.00059"/>
                  <atom elementType="H"
                        id="a23"
                        x3="6.82944"
                        y3="0.29005"
                        z3="0.00092"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
               </bondArray>
               <formula concise="C10H7Cl2NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">253.01789999999988</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/C10H7Cl2NO3/c11-6-1-2-8(7(12)5-6)13-9(14)3-4-10(15)16/h1-5,13,15H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,14,15,10,12,8,7,13,16,2,1,6,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,16.1/rA:23ClClO1OO1NC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s1s7;s7;s8;s9;s2s10s11;s3s6;s13;s14;s4s5s15;s9;s6;s10;s11;s14;s15;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-13654.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=000229927-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">000229927</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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 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="23">3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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">0.000665 0.000192 0.003115 0.001051</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">NO YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.482243e-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">1159.0835795996</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">190</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">436</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">190</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">66</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">66</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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="-1.671466"
                                 y3="-2.887463"
                                 z3="-0.000749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-5.93035"
                                 y3="0.67788"
                                 z3="-0.000117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.990062"
                                 y3="1.764388"
                                 z3="0.000362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.958192"
                                 y3="0.771996"
                                 z3="0.00086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.111997"
                                 y3="-1.400501"
                                 z3="0.000115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.036154"
                                 y3="-0.393289"
                                 z3="-0.000237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.343046"
                                 y3="-0.091773"
                                 z3="-0.000204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.28431"
                                 y3="-1.160352"
                                 z3="-0.000426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.857215"
                                 y3="1.236116"
                                 z3="0.000044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.671067"
                                 y3="-0.95034"
                                 z3="-0.000401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.246569"
                                 y3="1.4703"
                                 z3="0.00007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.136707"
                                 y3="0.379754"
                                 z3="-0.00015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.114984"
                                 y3="0.501019"
                                 z3="-0.000024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.439932"
                                 y3="-0.186586"
                                 z3="0.000007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.599319"
                                 y3="0.526752"
                                 z3="0.000338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.911608"
                                 y3="-0.160556"
                                 z3="0.000367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.148092"
                                 y3="2.065797"
                                 z3="0.000206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.26017"
                                 y3="-1.394468"
                                 z3="-0.000428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.363546"
                                 y3="-1.795327"
                                 z3="-0.000574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.626911"
                                 y3="2.495281"
                                 z3="0.000259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.489182"
                                 y3="-1.28459"
                                 z3="-0.000226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.582642"
                                 y3="1.621309"
                                 z3="0.000587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="6.829439"
                                 y3="0.290053"
                                 z3="0.00092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                        </bondArray>
                        <formula concise="C10H7Cl2NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">253.01789999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H7Cl2NO3/c11-6-1-2-8(7(12)5-6)13-9(14)3-4-10(15)16/h1-5,13,15H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,14,15,10,12,8,7,13,16,2,1,6,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,16.1/rA:23ClClO1OO1NC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s1s7;s7;s8;s9;s2s10s11;s3s6;s13;s14;s4s5s15;s9;s6;s10;s11;s14;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 5.554256 0.000000 5.359426 7.005184 0.000000 8.461875 11.888915 5.066277 0.000000 6.944525 11.236240 5.196814 2.331478 0.000000 3.022726 6.061895 2.359133 6.035596 5.174810 0.000000 2.814914 4.651422 2.981397 7.352154 6.586376 1.411774 0.000000 1.832618 4.083222 4.390401 8.465980 7.400205 2.443960 1.424022 0.000000 4.127761 4.111211 2.895869 7.829176 7.451286 2.497961 1.423959 2.434229 0.000000 2.784035 2.784863 5.394059 9.782079 8.794593 3.748839 2.481294 1.402569 2.840889 0.000000 4.633686 2.798323 4.246826 9.231211 8.837823 3.774816 2.462412 2.801120 1.408952 2.457579 0.000000 4.092935 1.818250 5.310459 10.102517 9.418484 4.243862 2.833175 2.409004 2.435044 1.409245 1.407706 0.000000 4.387039 7.047554 1.269530 4.850783 4.426273 1.401307 2.528500 3.783564 3.061754 5.001273 4.467958 5.253091 0.000000 4.919180 8.414804 2.430725 3.646510 2.934880 2.412649 3.784166 4.823555 4.526539 6.158541 5.922969 6.600979 1.492745 0.000000 6.279971 9.530867 2.887900 2.371587 2.450000 3.680030 4.980918 6.120736 5.502450 7.418916 6.910605 7.737422 2.484468 1.361260 0.000000 7.125510 10.874329 4.368516 1.401782 1.256033 4.881006 6.255032 7.265042 6.911415 8.618937 8.319588 9.064433 3.853834 2.471813 1.481383 0.000000 4.980834 4.979589 2.159294 7.223101 7.155693 2.729385 2.166360 3.420384 1.091433 3.932237 2.181335 3.431408 2.751371 4.236407 4.990648 6.455743 0.000000 2.441363 6.528182 3.242085 6.095984 4.851831 1.025935 2.065748 2.555228 3.376876 3.956245 4.528147 4.741349 2.079322 2.492056 3.852402 4.812319 3.735858 0.000000 2.905177 2.927734 6.429051 10.636232 9.483765 4.617691 3.467783 2.174032 3.933363 1.092488 3.451370 2.186878 5.940328 6.991092 8.294533 9.418119 5.024681 4.641060 0.000000 5.726928 2.934072 4.674467 9.738784 9.567948 4.664963 3.450926 3.894384 2.171939 3.445904 1.093273 2.176085 5.144186 6.633174 7.489560 8.942023 2.515750 5.499050 4.353384 0.000000 4.458721 8.645219 3.397591 4.032813 2.625375 2.609936 4.013575 4.775108 5.024453 6.169310 6.363038 6.831724 2.253180 1.099108 2.124468 2.670506 4.945185 2.231719 6.871734 7.189855 0.000000 6.923487 9.559659 2.596525 2.522810 3.386778 4.078748 5.215079 6.492978 5.453478 7.696082 6.830880 7.818555 2.710053 2.138755 1.094684 2.222880 4.751570 4.487063 8.649584 7.262333 3.104820 0.000000 9.075351 12.765682 6.022623 0.995661 2.409892 6.827568 8.181400 9.228440 8.738020 10.573514 10.144896 10.966513 5.718348 4.415309 3.238781 1.970057 8.172776 6.781807 11.385593 10.686360 4.617070 3.509121 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H7Cl2NO3</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="-1.239009"
                                 y3="2.74323"
                                 z3="0.000007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-5.515318"
                                 y3="-0.801195"
                                 z3="-0.000141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.399685"
                                 y3="-1.921611"
                                 z3="0.000101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.37262"
                                 y3="-0.953583"
                                 z3="-0.000267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.537084"
                                 y3="1.223036"
                                 z3="-0.000057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.456365"
                                 y3="0.240716"
                                 z3="0.000161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.924297"
                                 y3="-0.054037"
                                 z3="0.000098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.860312"
                                 y3="1.019143"
                                 z3="0.00002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.444968"
                                 y3="-1.379389"
                                 z3="0.000105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.248081"
                                 y3="0.815931"
                                 z3="-0.000056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.835454"
                                 y3="-1.606761"
                                 z3="0.000033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.720235"
                                 y3="-0.511864"
                                 z3="-0.000048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.530798"
                                 y3="-0.65887"
                                 z3="0.000219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.859101"
                                 y3="0.022233"
                                 z3="0.00013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.014977"
                                 y3="-0.69678"
                                 z3="0.000036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.330619"
                                 y3="-0.015912"
                                 z3="-0.000052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.739921"
                                 y3="-2.212536"
                                 z3="0.000174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.685285"
                                 y3="1.240784"
                                 z3="0.000148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.93641"
                                 y3="1.664302"
                                 z3="-0.000116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.220815"
                                 y3="-2.629865"
                                 z3="0.000042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.913732"
                                 y3="1.119982"
                                 z3="0.000126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.992935"
                                 y3="-1.791242"
                                 z3="0.000026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="7.246219"
                                 y3="-0.475916"
                                 z3="-0.000372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                        </bondArray>
                        <formula concise="C10H7Cl2NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">253.01789999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H7Cl2NO3/c11-6-1-2-8(7(12)5-6)13-9(14)3-4-10(15)16/h1-5,13,15H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,14,15,10,12,8,7,13,16,2,1,6,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,16.1/rA:23ClClO1OO1NC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s1s7;s7;s8;s9;s2s10s11;s3s6;s13;s14;s4s5s15;s9;s6;s10;s11;s14;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0244775 0.1434851 0.1258578</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= 7021 NPrTT= 35335 LenC2= 5753 LenP2D= 18519.</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= 190 RedAO= T EigKep= 5.42D-04 NBF= 190</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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= 172 172 173 174 174 MxSgAt= 23 MxSgA2= 23.</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">-1584.47591449306</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1583.62330512168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.852609371382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.30180771848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.678502596804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.69193514030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.390127421815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.77646310023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084527959931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.81035754742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033894447197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.82305106277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012693515349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.82519613176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002145068986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.82543731412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000241182357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.82547799855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040684438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.82548066603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002667476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.82562938610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000148720069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.82562834166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001044437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.82562950603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001164364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.82562963425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000128227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.82562972417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.82562973053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.82562973063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.82562973064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1584.82562973067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</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">-1584.82562973</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.579183994928e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.057261993585e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.734168789327e+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=168242909.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129484 IEndB=      129484 NGot=   939524096 MDV=   774765028</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   774765028 LenY=   774728487</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=  18145 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=    23.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     24 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=11111111111111111111111</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= 939523672 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=168120584.</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= 18145 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 0 Test12= 1.14D-14 1.39D-09 XBig12= 9.43D+02 2.28D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 69 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 1 Test12= 1.14D-14 1.39D-09 XBig12= 1.60D+02 2.96D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 2 Test12= 1.14D-14 1.39D-09 XBig12= 9.33D-01 1.22D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 3 Test12= 1.14D-14 1.39D-09 XBig12= 1.61D-03 5.36D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 4 Test12= 1.14D-14 1.39D-09 XBig12= 5.96D-07 8.47D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 1.14D-14 1.39D-09 XBig12= 8.90D-11 9.37D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.14D-14 1.39D-09 XBig12= 1.49D-14 1.78D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.90D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 359 with 72 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 173.25 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">315.858 0.298 149.893 0.001 0.000 54.007</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">540.110 -19.386 342.754 0.003 0.002 77.132</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">PT1051.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jan  5 00:56:50 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-100.73923 -100.71940 -18.82624 -18.78148 -18.76509 -14.07560 -10.05555 -10.03720 -9.99910 -9.99473 -9.98913 -9.95531 -9.95085 -9.95070 -9.94104 -9.93675 -9.21812 -9.19835 -7.04371 -7.03031 -7.02983 -7.02426 -7.01032 -7.00994 -1.03028 -0.97921 -0.95045 -0.90034 -0.83877 -0.81160 -0.77452 -0.75903 -0.70934 -0.69985 -0.65127 -0.61048 -0.58518 -0.55559 -0.53730 -0.51330 -0.49900 -0.46188 -0.44878 -0.43639 -0.43111 -0.42110 -0.42080 -0.41359 -0.41082 -0.39596 -0.38026 -0.37129 -0.36731 -0.35251 -0.34924 -0.33720 -0.31621 -0.30757 -0.29262 -0.28454 -0.28033 -0.27174 -0.25401 -0.25153 -0.23474 -0.22149</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="124">-0.13710 -0.07265 -0.06680 -0.05998 -0.02551 -0.01537 0.02311 0.02826 0.04016 0.07323 0.09791 0.11146 0.11263 0.12728 0.13896 0.13929 0.15037 0.16975 0.17912 0.18561 0.20473 0.21676 0.23359 0.23905 0.24885 0.26980 0.27026 0.27269 0.28778 0.29562 0.30368 0.30982 0.32075 0.32229 0.33542 0.33706 0.34041 0.35015 0.36337 0.36509 0.37611 0.37901 0.38186 0.38823 0.39409 0.41349 0.42402 0.43000 0.44549 0.47386 0.48102 0.48629 0.50056 0.52460 0.53552 0.54878 0.55834 0.57548 0.58155 0.58692 0.60859 0.62592 0.62743 0.66680 0.67151 0.68466 0.70632 0.72124 0.73137 0.73893 0.75382 0.75426 0.76142 0.77075 0.78871 0.81832 0.83912 0.85197 0.88146 0.89549 0.90924 0.92676 0.94090 0.98009 0.99401 1.00470 1.02466 1.05705 1.10222 1.13197 1.17661 1.24343 1.27634 1.27956 1.32664 1.37281 1.43825 1.54765 1.68201 1.70858 5.84196 5.86084 5.87684 5.88698 5.89354 5.90643 8.77155 8.84215 22.22124 22.29752 22.42378 22.48794 22.53051 22.54610 22.60849 22.65814 22.68195 22.74298 31.47569 41.43771 41.51592 41.53583 217.66766 217.75361</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="23">Cl Cl O O O N C C C C C C C C C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="23">-0.047686 -0.036480 -0.254820 -0.415876 -0.241524 -0.462291 0.627259 -0.355553 -0.305350 -0.206753 -0.211081 -0.114190 0.242267 -0.297159 -0.206544 0.171331 0.322361 0.318166 0.283251 0.262380 0.252416 0.291325 0.384552</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">Cl Cl O O O N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.047686 -0.036480 -0.254820 -0.031324 -0.241524 -0.144125 0.627259 -0.355553 0.017011 0.076498 0.051298 -0.114190 0.242267 -0.044743 0.084780 0.171331</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">2.55284041e-01 3.25422116e-01 2.61800374e-05</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.15857750e+02 2.98368215e-01 1.49892766e+02 5.75834469e-04 -5.86861763e-05 5.40074686e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-3.7470 -0.0021 -0.0001 0.0013 2.7628 10.0275 28.2569 43.7907 51.4005</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="63">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="63">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="63">28.2562 43.5915 51.3902 74.9858 120.5662 135.7863 161.0763 166.5925 169.8283 211.7397 216.2035 259.9805 296.1023 357.0430 365.6964 400.3836 441.1927 441.7121 503.1488 549.1746 575.1267 580.1085 636.8653 652.8471 685.0654 699.3618 719.5537 734.4723 756.5297 834.3970 843.5592 859.2389 913.1751 922.9265 970.9115 981.5844 998.5762 1018.8016 1058.7453 1081.1207 1143.9875 1155.7272 1220.9276 1238.9738 1285.8007 1311.8817 1328.0926 1356.7787 1394.5961 1449.3767 1502.6449 1570.3939 1597.7166 1601.4684 1629.9905 1661.5525 3114.3561 3169.8240 3171.8147 3183.8659 3192.0387 3480.2488 3520.5394</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="63">11.2494 9.4424 10.4456 8.1870 6.0129 10.7190 3.6683 5.9403 15.5404 3.5800 11.3376 9.5431 12.5456 5.3608 9.7031 8.7234 3.4890 6.7961 4.8475 3.6588 1.6472 5.9230 7.1472 2.0041 1.4458 8.1923 3.2038 5.4380 7.0996 5.8574 1.3755 1.3823 2.1692 5.4921 4.3135 1.3176 1.0881 4.2699 2.1834 2.3757 1.3970 1.9063 1.4743 1.4793 1.8264 1.7199 2.4805 4.6100 5.3681 2.5717 2.5620 7.0085 6.2488 4.3883 8.7234 6.1559 1.0925 1.0927 1.0907 1.0935 1.0962 1.0765 1.0641</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="63">0.0053 0.0106 0.0163 0.0271 0.0515 0.1164 0.0561 0.0971 0.2641 0.0946 0.3122 0.3800 0.6481 0.4026 0.7645 0.8239 0.4001 0.7813 0.7230 0.6501 0.3210 1.1744 1.7080 0.5032 0.3998 2.3608 0.9773 1.7284 2.3940 2.4027 0.5767 0.6013 1.0658 2.7563 2.3958 0.7480 0.6393 2.6113 1.4420 1.6360 1.0772 1.5002 1.2948 1.3379 1.7791 1.7440 2.5778 5.0000 6.1513 3.1829 3.4083 10.1833 9.3983 6.6311 13.6554 10.0132 6.2431 6.4686 6.4652 6.5313 6.5809 7.6819 7.7708</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="63">0.2036 0.1090 0.0252 6.4608 4.4962 4.7379 0.0041 0.2420 1.9214 0.5567 0.0629 1.7170 1.2798 0.6924 11.3246 35.4213 13.0162 10.4893 19.7788 32.4308 55.2265 43.4807 10.2485 87.2364 27.5045 28.5800 4.0978 61.2411 56.4351 3.2869 53.5789 23.3226 2.4699 3.7976 3.6745 6.0143 63.3137 74.8636 418.3979 32.7016 14.5010 8.6428 42.9134 10.8976 0.0639 39.4058 205.0225 142.5806 9.1777 64.1460 470.3259 61.1500 82.7974 29.9212 219.2779 49.6512 1.7928 2.1391 1.7742 1.6730 11.0159 58.3789 65.8716</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="23">17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="4347">0.00 0.00 -0.08 0.00 0.00 0.28 0.00 0.00 -0.36 0.00 0.00 0.33 0.00 0.00 0.23 0.00 0.00 -0.24 0.00 0.00 -0.18 0.00 0.00 -0.07 0.00 0.00 -0.18 0.00 0.00 0.06 0.00 0.00 -0.05 0.00 0.00 0.08 0.00 0.00 -0.27 0.00 0.00 -0.14 0.00 0.00 -0.01 0.00 0.00 0.18 0.00 0.00 -0.28 0.00 0.00 -0.19 0.00 0.00 0.15 0.00 0.00 -0.05 0.00 0.00 -0.11 0.00 0.00 -0.03 0.00 0.00 0.46 0.00 0.00 0.16 0.00 0.00 -0.03 0.00 0.00 0.11 0.00 0.00 0.42 0.00 0.00 -0.51 0.00 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 -0.11 0.00 0.00 0.05 0.00 0.00 -0.10 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 -0.13 0.00 0.00 0.08 0.00 0.00 -0.05 0.00 0.00 -0.15 0.00 0.00 -0.13 0.00 0.00 0.12 0.00 0.00 -0.15 0.00 0.00 -0.38 0.00 0.00 0.35 0.00 0.00 0.33 0.19 -0.11 0.00 -0.05 0.19 0.00 0.00 -0.20 0.00 0.09 0.34 0.00 -0.26 0.20 0.00 0.00 -0.19 0.00 0.00 -0.13 0.00 0.07 -0.07 0.00 -0.09 -0.10 0.00 0.05 0.02 0.00 -0.10 -0.01 0.00 -0.03 0.05 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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000364716 -0.000550995 -0.000003801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000075742 0.000665135 -0.000004153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000335947 0.000020301 -0.000006097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000035714 -0.000151137 -0.000000575</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000028081 0.000475682 0.000000672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000021212 0.000069222 -0.000000748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000251418 -0.000524170 -0.000000346</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000116220 0.000011548 -0.000000105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000020396 0.000146542 -0.000000002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000208240 0.000404531 0.000027248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000167632 0.000073255 -0.000007069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000187031 -0.000045048 -0.000004620</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000527531 -0.000232972 0.000012702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000034942 0.000006068 0.000000830</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000111250 -0.000026953 -0.000001347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000020025 0.000095930 0.000000066</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000005276 -0.000026262 0.000000038</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000037552 0.000017381 -0.000001089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000011622 -0.000033790 -0.000000099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000048307 0.000079917 -0.000000174</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-5.93035"
                        y3="0.67788"
                        z3="-0.000117"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.990062"
                        y3="1.764388"
                        z3="0.000362"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.958192"
                        y3="0.771996"
                        z3="0.00086"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.111997"
                        y3="-1.400501"
                        z3="0.000115"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.036154"
                        y3="-0.393289"
                        z3="-0.000237"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.343046"
                        y3="-0.091773"
                        z3="-0.000204"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.28431"
                        y3="-1.160352"
                        z3="-0.000426"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.857215"
                        y3="1.236116"
                        z3="0.000044"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.671067"
                        y3="-0.95034"
                        z3="-0.000401"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.246569"
                        y3="1.4703"
                        z3="0.00007"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.136707"
                        y3="0.379754"
                        z3="-0.00015"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.114984"
                        y3="0.501019"
                        z3="-0.000024"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.439932"
                        y3="-0.186586"
                        z3="0.000007"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.599319"
                        y3="0.526752"
                        z3="0.000338"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.911608"
                        y3="-0.160556"
                        z3="0.000367"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.148092"
                        y3="2.065797"
                        z3="0.000206"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.26017"
                        y3="-1.394468"
                        z3="-0.000428"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.363546"
                        y3="-1.795327"
                        z3="-0.000574"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.626911"
                        y3="2.495281"
                        z3="0.000259"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.489182"
                        y3="-1.28459"
                        z3="-0.000226"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.582642"
                        y3="1.621309"
                        z3="0.000587"/>
                  <atom elementType="H"
                        id="a23"
                        x3="6.829439"
                        y3="0.290053"
                        z3="0.00092"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">253.01789999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H7Cl2NO3/c11-6-1-2-8(7(12)5-6)13-9(14)3-4-10(15)16/h1-5,13,15H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,14,15,10,12,8,7,13,16,2,1,6,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,16.1/rA:23ClClO1OO1NC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s1s7;s7;s8;s9;s2s10s11;s3s6;s13;s14;s4s5s15;s9;s6;s10;s11;s14;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
