<?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-KIMIK2067</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000264912</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-Mar-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="-3.6315"
                        y3="1.22941"
                        z3="-1.03239"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.07951"
                        y3="-1.69905"
                        z3="-0.57171"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.8594"
                        y3="2.33688"
                        z3="1.00047"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.30344"
                        y3="0.33965"
                        z3="0.1684"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.6804"
                        y3="1.57553"
                        z3="0.61041"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.07986"
                        y3="-0.13536"
                        z3="0.15427"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.07618"
                        y3="0.69384"
                        z3="-0.38588"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.39744"
                        y3="-1.39514"
                        z3="0.68628"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.39074"
                        y3="0.22616"
                        z3="-0.37559"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.72539"
                        y3="-1.83084"
                        z3="0.67327"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.36793"
                        y3="-0.55805"
                        z3="-0.31245"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.73703"
                        y3="-1.02314"
                        z3="0.14446"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.72723"
                        y3="0.03916"
                        z3="-0.44061"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.83842"
                        y3="1.67737"
                        z3="-0.79315"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.38739"
                        y3="-2.0408"
                        z3="1.08493"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.97431"
                        y3="-2.8123"
                        z3="1.07976"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.77315"
                        y3="-1.36042"
                        z3="0.13627"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.44552"
                        y3="-0.71062"
                        z3="-0.81267"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.11268"
                        y3="0.42029"
                        z3="0.51997"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.74642"
                        y3="0.89173"
                        z3="-1.13923"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
               </bondArray>
               <formula concise="C8H7ClN2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">191.55079999999992</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/C8H7ClN2O2/c1-6(12)11(10-13)8-4-2-3-7(9)5-8/h2-5H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,12,8,7,11,9,6,1,5,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1,13.1/rA:20ClO1O1NN2C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3s4;s4;s6;s6;s1s7;s8;s2s4;s9s10;s11;s7;s8;s10;s12;s13;s13;s13;/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-32202.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=000264912.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000264912</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">35 16 16 14 14 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="20">34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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="20">3 0 0 2 2 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="20">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="20">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">1 2 3 4 4 4 6 6 7 7 8 8 9 10 10 11 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">9 11 5 5 6 11 7 8 9 14 10 15 12 12 16 13 17 18 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="20">1.7255 1.2051 1.1857 1.3656 1.4627 1.4732 1.4043 1.4039 1.3953 1.0907 1.3977 1.0917 1.3968 1.3984 1.0911 1.4902 1.0897 1.103 1.103 1.1024</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">5 5 6 3 4 4 7 6 6 9 6 6 10 1 1 7 8 8 12 2 2 4 9 9 10 11 11 11 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="31">6 11 11 4 7 8 8 9 14 14 10 15 15 7 12 12 12 16 16 4 13 13 10 17 17 18 19 20 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="31">123.9245 117.2368 118.8378 119.7665 118.8783 120.1123 121.0064 117.8833 121.4266 120.6874 119.415 120.4294 120.1388 118.67 118.9117 122.4182 120.7189 119.5849 119.6962 118.3096 125.3967 116.2935 118.5572 120.6486 120.7942 110.5247 112.4793 112.3523 107.523 107.4944 106.1757</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">6 11 5 5 11 11 5 5 6 6 4 4 8 8 4 4 7 7 6 6 14 14 6 6 15 15 1 1 7 7 8 8 16 16 2 2 2 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">5 5 6 6 6 6 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="40">3 3 7 8 7 8 2 13 2 13 9 14 9 14 10 15 10 15 1 12 1 12 12 16 12 16 10 17 10 17 9 17 9 17 18 19 20 18 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="40">-0.7553 179.5889 48.2758 -131.1035 -132.0736 48.5471 172.1895 -8.0042 -7.4844 172.3219 -179.3152 0.0903 0.0583 179.4639 179.5786 -1.9127 0.2127 178.7214 179.923 -0.1736 0.5129 -179.5837 -0.3784 179.58 -178.8916 1.0669 179.9169 0.0082 0.0137 -179.8949 0.2668 -179.8247 -179.6916 0.2169 0.1808 -120.0077 120.2476 -179.61 60.2015 -59.5432</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">101</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">120</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">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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= 4656 NPrTT= 23729 LenC2= 4265 LenP2D= 14666.</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= 152 RedAO= T EigKep= 7.57D-04 NBF= 152</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</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 7 out of a maximum of 101</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="54">0.00716 0.00848 0.00896 0.01047 0.01708 0.02037 0.02070 0.02078 0.02109 0.02115 0.02119 0.02125 0.02141 0.02233 0.03472 0.07199 0.07619 0.11438 0.15807 0.16000 0.16004 0.16013 0.16094 0.16195 0.16481 0.22014 0.23193 0.23643 0.24710 0.24999 0.25005 0.25127 0.27841 0.29105 0.32130 0.33325 0.33372 0.33419 0.33444 0.34616 0.34692 0.34850 0.34904 0.36948 0.38468 0.41464 0.41905 0.42236 0.45405 0.46135 0.47503 0.49118 0.72360 1.00961</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.12359205D-05.</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">0.00285993 0.00000751 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00001431 0.00001391 0.00001391</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="91">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="91">3.44234 2.36784 2.38941 2.73574 2.73298 2.73752 2.67576 2.67404 2.65601 2.06359 2.66442 2.06475 2.66032 2.67213 2.06809 2.86517 2.06603 2.07862 2.08430 2.08392 2.15581 1.99160 2.13514 2.00657 2.07839 2.09199 2.11265 2.05956 2.11557 2.10801 2.08234 2.09602 2.10465 2.07046 2.07586 2.13687 2.10774 2.09095 2.08449 2.08598 2.16307 2.03412 2.06716 2.10288 2.11314 1.88061 1.94335 1.94484 1.91707 1.91692 1.86135 -0.02874 -3.13283 0.94793 -2.17490 -2.23417 0.92619 3.11967 -0.02570 0.01508 -3.13029 -3.12784 0.02282 -0.00524 -3.13777 3.13297 -0.02855 0.01052 3.13218 -3.13965 0.00041 -0.00709 3.13298 -0.01101 3.12992 -3.13257 0.00836 3.13914 -0.00022 -0.00092 -3.14028 0.00627 -3.13757 -3.13466 0.00468 0.00818 -2.09515 2.11222 -3.12945 1.05041 -1.02541</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="91">0.00003 0.00054 -0.00102 0.00161 -0.00011 0.00013 -0.00001 0.00003 0.00017 0.00003 0.00012 -0.00001 0.00019 -0.00011 0.00002 -0.00002 0.00009 0.00003 0.00000 0.00005 0.00044 -0.00043 -0.00001 0.00103 -0.00001 0.00001 -0.00001 0.00012 0.00004 -0.00016 -0.00005 0.00005 0.00001 0.00007 0.00012 -0.00019 0.00007 -0.00003 -0.00004 0.00023 0.00008 -0.00031 0.00006 -0.00002 -0.00004 -0.00013 0.00000 -0.00011 0.00009 0.00011 0.00005 0.00006 0.00010 0.00007 0.00005 0.00002 0.00000 0.00000 0.00002 0.00002 0.00004 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00002 0.00001 -0.00002 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="91">-0.00078 -0.00021 -0.00200 0.00187 0.00019 -0.00132 0.00046 0.00023 -0.00008 -0.00022 -0.00027 -0.00005 -0.00024 0.00027 -0.00005 0.00015 -0.00016 0.00004 0.00004 -0.00005 -0.00108 0.00049 0.00048 0.00071 0.00069 -0.00029 -0.00038 -0.00007 0.00011 -0.00004 0.00034 -0.00029 -0.00006 -0.00012 -0.00022 0.00033 -0.00006 -0.00013 0.00019 0.00010 -0.00091 0.00102 -0.00016 0.00002 0.00013 0.00055 0.00064 0.00094 -0.00104 -0.00092 -0.00022 0.00161 0.00595 0.00151 0.00032 -0.00318 -0.00437 -0.00393 -0.00231 0.00036 0.00198 -0.00072 -0.00028 0.00048 0.00092 0.00066 0.00019 -0.00057 -0.00103 0.00028 0.00007 -0.00016 -0.00037 0.00010 0.00011 0.00058 0.00058 -0.00072 -0.00024 -0.00051 -0.00003 0.00042 -0.00007 0.00041 -0.00007 0.00049 0.00103 0.00027 -0.00125 -0.00071 -0.00147</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="91">0.00078 0.00117 -0.00192 0.00682 -0.00134 -0.00183 -0.00028 0.00019 0.00021 0.00024 0.00015 0.00003 0.00032 -0.00018 0.00007 0.00006 0.00028 0.00010 0.00002 0.00018 0.00053 -0.00172 0.00117 0.00178 -0.00042 0.00041 0.00001 0.00024 0.00030 -0.00055 -0.00016 0.00003 0.00014 -0.00002 0.00031 -0.00029 0.00017 0.00000 -0.00017 0.00113 -0.00044 -0.00070 0.00003 0.00006 -0.00009 -0.00133 0.00009 -0.00065 0.00074 0.00073 0.00049 -0.00229 -0.00181 -0.00002 0.00001 -0.00060 -0.00057 0.00415 0.00176 0.00464 0.00225 0.00043 0.00064 0.00041 0.00062 -0.00051 -0.00008 -0.00048 -0.00006 -0.00033 -0.00025 -0.00054 -0.00045 0.00037 0.00025 -0.00005 -0.00017 0.00024 -0.00011 0.00015 -0.00020 -0.00021 0.00014 -0.00009 0.00026 0.00042 0.00031 0.00007 0.00292 0.00281 0.00257</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="91">0.00000 0.00096 -0.00392 0.00869 -0.00116 -0.00315 0.00018 0.00042 0.00014 0.00002 -0.00012 -0.00002 0.00008 0.00009 0.00003 0.00022 0.00012 0.00014 0.00006 0.00013 -0.00056 -0.00124 0.00163 0.00249 0.00027 0.00012 -0.00036 0.00017 0.00041 -0.00059 0.00017 -0.00026 0.00009 -0.00014 0.00009 0.00005 0.00011 -0.00013 0.00002 0.00116 -0.00141 0.00025 -0.00013 0.00009 0.00004 -0.00078 0.00072 0.00029 -0.00030 -0.00020 0.00026 -0.00067 0.00413 0.00149 0.00032 -0.00377 -0.00493 0.00020 -0.00055 0.00499 0.00424 -0.00029 0.00036 0.00089 0.00154 0.00015 0.00011 -0.00104 -0.00109 -0.00005 -0.00018 -0.00070 -0.00082 0.00048 0.00037 0.00052 0.00041 -0.00049 -0.00036 -0.00036 -0.00023 0.00021 0.00008 0.00032 0.00019 0.00090 0.00134 0.00033 0.00168 0.00211 0.00110</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="91">3.44234 2.36880 2.38549 2.74443 2.73182 2.73437 2.67594 2.67445 2.65614 2.06362 2.66430 2.06473 2.66040 2.67222 2.06812 2.86539 2.06615 2.07876 2.08435 2.08405 2.15525 1.99036 2.13677 2.00906 2.07866 2.09211 2.11228 2.05974 2.11598 2.10743 2.08251 2.09577 2.10473 2.07032 2.07595 2.13691 2.10785 2.09082 2.08451 2.08714 2.16166 2.03438 2.06703 2.10297 2.11318 1.87983 1.94408 1.94513 1.91677 1.91672 1.86161 -0.02940 -3.12870 0.94942 -2.17458 -2.23794 0.92125 3.11987 -0.02625 0.02007 -3.12605 -3.12814 0.02318 -0.00436 -3.13623 3.13312 -0.02844 0.00947 3.13109 -3.13971 0.00023 -0.00779 3.13215 -0.01053 3.13029 -3.13205 0.00877 3.13865 -0.00058 -0.00128 -3.14051 0.00648 -3.13749 -3.13434 0.00487 0.00908 -2.09381 2.11255 -3.12778 1.05252 -1.02431</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">0.001612 0.000254 0.009976 0.002858</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">-1.235799e-05</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="20">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">1 2 3 4 4 4 6 6 7 7 8 8 9 10 10 11 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">9 11 5 5 6 11 7 8 9 14 10 15 12 12 16 13 17 18 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="20">1.8216 1.253 1.2644 1.4477 1.4462 1.4486 1.416 1.415 1.4055 1.092 1.41 1.0926 1.4078 1.414 1.0944 1.5162 1.0933 1.1 1.103 1.1028</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">-DE/DX =    0.0|-DE/DX =    0.0005|-DE/DX =   -0.001|-DE/DX =    0.0016|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">5 5 6 3 4 4 7 6 6 9 6 6 10 1 1 7 8 8 12 2 2 4 9 9 10 11 11 11 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="31">6 11 11 4 7 8 8 9 14 14 10 15 15 7 12 12 12 16 16 4 13 13 10 17 17 18 19 20 19 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="31">123.5189 114.1101 122.3347 114.968 119.083 119.8623 121.0458 118.0041 121.2135 120.7803 119.3093 120.0934 120.5874 118.6283 118.9382 122.4334 120.7648 119.8027 119.4324 119.5179 123.9351 116.5467 118.4396 120.4863 121.074 107.751 111.3459 111.431 109.8401 109.8316 106.6474</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0004|-DE/DX =   -0.0004|-DE/DX =    0.0|-DE/DX =    0.001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">6 11 5 5 11 11 5 5 6 6 4 4 8 8 4 4 7 7 6 6 14 14 6 6 15 15 1 1 7 7 8 8 16 16 2 2 2 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="39">5 5 6 6 6 6 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="39">3 3 7 8 7 8 2 13 2 13 9 14 9 14 10 15 10 15 1 12 1 12 12 16 12 16 10 17 10 17 9 17 9 17 18 19 20 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="39">-1.6464 -179.4981 54.3124 -124.6125 -128.0085 53.0666 178.744 -1.4722 0.8638 -179.3525 -179.2122 1.3073 -0.3005 -179.781 179.506 -1.636 0.6026 179.4607 -179.8889 0.0235 -0.4061 179.5064 -0.631 179.3312 -179.4832 0.479 179.8595 -0.0125 -0.0527 -179.9247 0.3595 -179.7693 -179.6028 0.2684 0.4688 -120.043 121.0213 -179.3044 60.1838</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.631503"
                                 y3="1.229405"
                                 z3="-1.032393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.079507"
                                 y3="-1.699053"
                                 z3="-0.571713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.859404"
                                 y3="2.336882"
                                 z3="1.000469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.303443"
                                 y3="0.339651"
                                 z3="0.168401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.680403"
                                 y3="1.575532"
                                 z3="0.610407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.079863"
                                 y3="-0.135362"
                                 z3="0.15427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.076183"
                                 y3="0.693836"
                                 z3="-0.385882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.397439"
                                 y3="-1.39514"
                                 z3="0.686284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.390737"
                                 y3="0.226156"
                                 z3="-0.375585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.725385"
                                 y3="-1.830839"
                                 z3="0.673267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.367929"
                                 y3="-0.558046"
                                 z3="-0.31245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.73703"
                                 y3="-1.02314"
                                 z3="0.144459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.727228"
                                 y3="0.03916"
                                 z3="-0.440607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.838422"
                                 y3="1.677369"
                                 z3="-0.793148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.387391"
                                 y3="-2.040796"
                                 z3="1.084927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.974313"
                                 y3="-2.812302"
                                 z3="1.079755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.773153"
                                 y3="-1.360423"
                                 z3="0.136267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.445523"
                                 y3="-0.710615"
                                 z3="-0.812669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.112684"
                                 y3="0.420293"
                                 z3="0.51997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.746416"
                                 y3="0.891733"
                                 z3="-1.139229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                        </bondArray>
                        <formula concise="C8H7ClN2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.55079999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H7ClN2O2/c1-6(12)11(10-13)8-4-2-3-7(9)5-8/h2-5H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,12,8,7,11,9,6,1,5,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1,13.1/rA:20ClO1O1NN2C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3s4;s4;s6;s6;s1s7;s8;s2s4;s9s10;s11;s7;s8;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2795634 0.4231084 0.3523095</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                     </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="152">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="152">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="152">0.74381 1.22405 0.97434 1.00999 1.08785 0.92630 1.79288 1.79649 1.79959 0.22759 0.22743 0.22764 0.80381 0.84828 0.88256 0.72698 0.80811 0.89843 1.13246 0.85918 0.97735 0.83889 1.31306 1.08300 1.01041 0.39812 0.20799 0.34342 1.13256 0.85896 0.98551 0.89185 1.23084 1.14048 0.99293 0.30529 0.31142 0.31928 1.15941 0.83064 0.84358 0.76058 0.96993 0.96399 1.09474 0.18271 0.10547 0.38996 1.16020 0.82975 0.94815 0.80474 1.14772 0.84521 0.79278 0.14248 0.08764 0.18596 1.17434 0.81412 0.76138 0.30875 0.80606 0.92738 0.85422 -0.11800 -0.13974 0.11847 1.17432 0.81401 0.75218 0.52350 0.90159 0.92961 0.80705 0.02986 0.19641 0.21471 1.17436 0.81406 0.75654 0.52716 0.94337 0.89547 0.78898 0.09646 0.12121 0.21649 1.17437 0.81398 0.75508 0.60594 0.87535 0.88781 0.83752 -0.03074 0.00542 0.19313 1.17438 0.81412 0.75700 0.51715 0.91427 0.91658 0.79148 -0.05056 0.15533 0.20553 1.17460 0.81402 0.80679 0.21805 0.89541 0.85418 0.72324 0.05428 0.06232 0.13301 1.17436 0.81408 0.75457 0.51970 0.95191 0.87972 0.79645 0.16615 0.00361 0.17308 1.17414 0.81430 0.72642 0.70874 0.86766 0.94891 0.94371 0.15745 0.20720 0.22186 0.50987 0.21076 0.51194 0.21876 0.51600 0.24336 0.51321 0.22505 0.50362 0.24778 0.50058 0.23552 0.50195 0.23946</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.3022 -1.4954 0.0702</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9841</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-72.7162 -87.2453 -82.4392</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.1094 -2.3123 -8.0175</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.0841 -6.4451 -1.6390 6.1094 -2.3123 -8.0175</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">103.3762 -33.6329 16.5499 -0.4126 -19.1363 7.9674 29.3125 -7.1012 6.2149 -4.8525</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2616.8454 -868.6182 -289.8109 115.6434 -130.0569 77.8381 -24.4142 -94.4568 29.2301 -618.6508 -517.8494 -190.2240 -7.4588 -41.0266 20.3975</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="-3.71366"
                                 y3="1.254897"
                                 z3="-1.113208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.117533"
                                 y3="-1.671861"
                                 z3="-0.889865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.815509"
                                 y3="2.2969"
                                 z3="1.069694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.30388"
                                 y3="0.290051"
                                 z3="0.082796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.738498"
                                 y3="1.568688"
                                 z3="0.604337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.070343"
                                 y3="-0.159563"
                                 z3="0.113458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.076314"
                                 y3="0.662916"
                                 z3="-0.449099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.393766"
                                 y3="-1.395931"
                                 z3="0.721017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.406161"
                                 y3="0.211621"
                                 z3="-0.391905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.738653"
                                 y3="-1.818044"
                                 z3="0.753626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.377231"
                                 y3="-0.533605"
                                 z3="-0.434937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.762365"
                                 y3="-1.015185"
                                 z3="0.199632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.770644"
                                 y3="0.062397"
                                 z3="-0.390333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.829412"
                                 y3="1.615866"
                                 z3="-0.921753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.395971"
                                 y3="-2.022441"
                                 z3="1.14246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.996519"
                                 y3="-2.77791"
                                 z3="1.211716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.807269"
                                 y3="-1.335824"
                                 z3="0.225472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.463741"
                                 y3="-0.672297"
                                 z3="-0.825929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.07438"
                                 y3="0.296205"
                                 z3="0.643884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.822975"
                                 y3="1.00742"
                                 z3="-0.956265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="C8H7ClN2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.55079999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H7ClN2O2/c1-6(12)11(10-13)8-4-2-3-7(9)5-8/h2-5H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,12,8,7,11,9,6,1,5,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1,13.1/rA:20ClO1O1NN2C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3s4;s4;s6;s6;s1s7;s8;s2s4;s9s10;s11;s7;s8;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 6.528292 0.000000 5.134608 4.613697 0.000000 5.247577 2.336065 2.289086 0.000000 5.724897 3.588519 1.264420 1.447691 0.000000 4.096238 2.842623 2.780886 1.446231 2.549455 0.000000 2.783356 3.980718 2.925001 2.467239 3.139000 1.415952 0.000000 4.627414 2.996281 3.901400 2.476260 3.653646 1.415039 2.464527 0.000000 1.821609 4.925370 4.106557 3.741109 4.473514 2.418515 1.405500 2.805806 0.000000 4.102279 4.194353 4.853493 3.761793 4.856214 2.437956 2.835560 1.409951 2.424324 0.000000 6.384179 1.253008 3.565760 1.448634 2.430578 2.535994 3.654975 3.123822 4.841286 4.472468 0.000000 2.789585 5.042979 4.952585 4.272195 5.205570 2.826040 2.465693 2.455010 1.407782 1.414030 5.200967 0.000000 7.613107 2.447439 3.982148 2.522023 2.718069 3.880238 4.884371 4.550179 6.178606 5.932710 1.516181 6.647514 0.000000 2.913046 4.415275 2.671223 2.705151 2.987531 2.190889 1.092006 3.458237 2.176874 3.927512 3.890987 3.451991 4.884279 0.000000 5.719969 2.686453 4.340278 2.700890 3.871455 2.178671 3.451351 1.092618 3.898365 2.179355 2.937722 3.446531 4.252578 4.358878 0.000000 4.961590 4.750307 5.803565 4.645373 5.763001 3.431045 3.929932 2.172434 3.417119 1.094388 5.184406 2.172104 6.625260 5.021862 2.509889 0.000000 2.917647 6.038226 5.939652 5.365415 6.271783 3.919280 3.450814 3.449809 2.176889 2.188757 6.271183 1.093298 7.730394 4.346979 4.356551 2.516168 0.000000 8.406336 2.551060 5.071402 3.425875 3.807181 4.658676 5.711130 5.148987 6.940118 6.502109 2.127353 7.306570 1.099957 5.767352 4.716375 7.093699 8.363929 0.000000 8.041145 3.170949 3.847640 2.826751 2.660286 4.203308 5.278138 4.778452 6.563339 6.186553 2.175489 6.975542 1.102962 5.314123 4.376687 6.828502 8.059713 1.802762 0.000000 7.542330 3.176711 3.848652 2.817819 2.663747 4.202866 4.937503 5.135200 6.305072 6.468282 2.176400 6.985252 1.102763 4.692132 5.032799 7.272921 8.068948 1.802504 1.769042 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2388243 0.4058414 0.3459530</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= 149 149 149 149 149 MxSgAt= 20 MxSgA2= 20.</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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= 4656 NPrTT= 23729 LenC2= 4251 LenP2D= 14573.</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= 152 RedAO= T EigKep= 8.34D-04 NBF= 152</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</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= 149 149 149 149 149 MxSgAt= 20 MxSgA2= 20.</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">-1027.84664503026</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.55135002197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.295295008289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.04451511617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.493165094201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.11235946188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067844345709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.14095397396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028594512079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.16968768804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028733714086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.17312774480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003440056760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.17333891527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000211170469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.17337633320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037417928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.17337816602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001832818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.17351412239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000135956376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.17351401433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000108063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.17351421595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000201622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.17351432758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000111630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.17351437906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.17351438116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.17351438147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.17351438151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.17351438150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1028.17351438</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.025212585234e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.103170415272e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.208273416768e+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=69491444.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       89726 IEndB=       89726 NGot=   402653184 MDV=   334952453</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   334952453 LenY=   334928908</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=  11628 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">5.12324750e-01 -5.88324252e-01 2.76281206e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="20">17 8 8 7 7 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">-0.032414220 0.026283823 -0.017121974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011657405 -0.064444296 -0.018275975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.091909064 0.075919383 0.040719722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025813384 -0.039718593 -0.014026640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.116765686 -0.040087342 -0.029801608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011124844 0.003452423 0.001010596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005614669 0.004900972 -0.000382551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008429238 -0.005948343 0.005810527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016173704 -0.013357878 0.008327174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001446942 -0.008869935 0.003820047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005854882 0.058984788 0.017583575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005576264 -0.004373716 0.001182302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019430549 0.007838509 -0.000663823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000461879 0.000389015 -0.001021174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000696478 0.000857795 0.000788836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000645639 -0.002160003 0.000749421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002866394 -0.000153796 -0.000358036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004505645 -0.002750556 0.000104670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002747222 0.001399576 0.000864879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002653034 0.001838173 0.000690032</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.116765686</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.027813097</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">-1028.19545030360</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.19561912063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000168817027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.19546337634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000155744286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.19563037795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000167001612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.19564010259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009724639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.19576200058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000121897992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.19576195612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000044465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.19576205909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000102966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.19576214878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.19576219242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.19576219885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.19576219908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.19576219915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.19576219915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-1028.19576220</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.024348315756e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.074392375692e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.194456021288e+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=69491444.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       89726 IEndB=       89726 NGot=   402653184 MDV=   334952453</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   334952453 LenY=   334928908</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=  11628 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="152">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="152">O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="152">-100.713704 -18.827442 -18.783790 -14.150778 -14.099593 -10.046640 -9.984874 -9.981133 -9.942572 -9.938699 -9.937069 -9.936679 -9.921087 -9.192708 -7.018577 -7.004694 -7.004321 -1.087825 -0.997058 -0.901728 -0.826025 -0.778495 -0.726000 -0.695950 -0.690437 -0.650074 -0.598660 -0.575052 -0.520625 -0.484780 -0.474415 -0.462575 -0.457061 -0.431241 -0.419476 -0.406355 -0.403843 -0.393887 -0.377664 -0.373503 -0.365953 -0.357301 -0.349177 -0.343290 -0.309188 -0.284345 -0.279238 -0.250954 -0.249249 -0.234743 -0.221786 -0.145975 -0.081253 -0.063040 -0.049666 -0.026194 0.050765 0.074861 0.087634 0.089968 0.115678 0.118771 0.124763 0.132057 0.136652 0.153788 0.160444 0.171779 0.182674 0.206730 0.215729 0.224982 0.239002 0.252056 0.260818 0.265493 0.277044 0.284630 0.310316 0.324579 0.331580 0.345331 0.348242 0.351986 0.368729 0.376854 0.383756 0.387630 0.394778 0.402038 0.415924 0.437938 0.449909 0.459957 0.473237 0.480180 0.512358 0.538864 0.556907 0.584428 0.585199 0.596793 0.606522 0.616699 0.626565 0.637445 0.665053 0.693610 0.713996 0.728726 0.756576 0.781311 0.789975 0.832026 0.846835 0.878792 0.897002 0.917879 0.929947 0.935178 0.975076 1.009907 1.024242 1.051426 1.068485 1.097625 1.139328 1.143636 1.224893 1.281671 1.304812 1.406999 1.443952 1.601684 1.658665 5.865545 5.897728 5.898773 8.795039 22.250066 22.374512 22.496356 22.526693 22.594684 22.612026 22.648230 22.744041 31.286892 31.462253 41.456946 41.510419 217.696783</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="152">137.016882 29.116040 29.116780 22.048533 22.043634 15.958215 15.956457 15.956459 15.953843 15.954978 15.954715 15.955697 15.954576 21.398097 20.478944 20.497623 20.497681 2.538184 2.542276 2.277263 1.877764 2.297878 1.675457 1.775443 1.987508 2.147162 1.647469 1.578469 1.697848 2.202705 1.344090 1.422226 1.703181 1.452576 1.488676 1.562726 1.594010 1.860981 1.380185 1.931256 1.378546 1.479554 1.570372 1.605882 1.780036 1.923681 2.355566 2.057040 1.724891 1.927313 2.526788 2.503603 1.720024 1.528095 2.116130 2.668839 2.525069 2.318289 1.817000 1.561035 1.314528 1.257496 1.552207 1.629624 1.409097 1.366051 1.124629 1.930941 1.330826 1.835087 1.522291 1.267990 1.272364 1.500244 1.614914 1.580250 1.267050 1.530753 1.756916 1.902605 1.620651 1.666261 1.584395 2.302538 2.266450 2.351988 1.673734 1.967862 2.059185 1.770138 1.934105 1.845843 2.195487 1.895378 2.956985 2.385952 2.466497 2.470111 2.168992 2.252993 2.641623 2.616646 2.480449 2.361660 2.289555 2.660411 2.782447 2.894799 2.489561 2.536724 2.796773 2.461039 2.695857 2.732957 2.994611 2.733424 2.775110 2.905699 2.479949 2.970382 2.996340 3.050624 3.045715 2.647602 3.380451 2.738413 2.796042 3.231367 2.666180 2.952812 2.831750 3.910176 3.304707 5.004687 5.080073 16.518291 16.514984 16.579374 34.859850 57.407613 57.405105 57.406518 57.406223 57.388488 57.394246 57.397576 57.382979 80.073669 80.074573 105.846004 105.845105 561.918307</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.024348315756D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT786.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Mar  5 19:55:43 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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">Cl O O N N C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.006127 -0.163876 -0.169111 -0.301012 0.055376 0.493032 -0.343256 -0.334102 -0.117863 -0.195287 0.264115 -0.233619 -0.770400 0.279366 0.269302 0.240634 0.261738 0.248594 0.263900 0.258594</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="46">-10.04664 -9.98487 -9.98113 -9.94257 -9.93870 -9.93707 -9.93668 -9.92109 -9.19271 -7.01858 -7.00469 -7.00432 -1.08783 -0.99706 -0.90173 -0.82602 -0.77850 -0.72600 -0.69595 -0.69044 -0.65007 -0.59866 -0.57505 -0.52063 -0.48478 -0.47442 -0.46258 -0.45706 -0.43124 -0.41948 -0.40636 -0.40384 -0.39389 -0.37766 -0.37350 -0.36595 -0.35730 -0.34918 -0.34329 -0.30919 -0.28434 -0.27924 -0.25095 -0.24925 -0.23474 -0.22179</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="101">-0.14598 -0.08125 -0.06304 -0.04967 -0.02619 0.05077 0.07486 0.08763 0.08997 0.11568 0.11877 0.12476 0.13206 0.13665 0.15379 0.16044 0.17178 0.18267 0.20673 0.21573 0.22498 0.23900 0.25206 0.26082 0.26549 0.27704 0.28463 0.31032 0.32458 0.33158 0.34533 0.34824 0.35199 0.36873 0.37685 0.38376 0.38763 0.39478 0.40204 0.41592 0.43794 0.44991 0.45996 0.47324 0.48018 0.51236 0.53886 0.55691 0.58443 0.58520 0.59679 0.60652 0.61670 0.62656 0.63745 0.66505 0.69361 0.71400 0.72873 0.75658 0.78131 0.78997 0.83203 0.84683 0.87879 0.89700 0.91788 0.92995 0.93518 0.97508 1.00991 1.02424 1.05143 1.06849 1.09762 1.13933 1.14364 1.22489 1.28167 1.30481 1.40700 1.44395 1.60168 1.65867 5.86555 5.89773 5.89877 8.79504 22.25007 22.37451 22.49636 22.52669 22.59468 22.61203 22.64823 22.74404 31.28689 31.46225 41.45695 41.51042 217.69678</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="152">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="152">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="152">-100.71370 -18.82744 -18.78379 -14.15078 -14.09959 -10.04664 -9.98487 -9.98113 -9.94257 -9.93870 -9.93707 -9.93668 -9.92109 -9.19271 -7.01858 -7.00469 -7.00432 -1.08783 -0.99706 -0.90173 -0.82602 -0.77850 -0.72600 -0.69595 -0.69044 -0.65007 -0.59866 -0.57505 -0.52063 -0.48478 -0.47442 -0.46258 -0.45706 -0.43124 -0.41948 -0.40636 -0.40384 -0.39389 -0.37766 -0.37350 -0.36595 -0.35730 -0.34918 -0.34329 -0.30919 -0.28434 -0.27924 -0.25095 -0.24925 -0.23474 -0.22179 -0.14598 -0.08125 -0.06304 -0.04967 -0.02619 0.05077 0.07486 0.08763 0.08997 0.11568 0.11877 0.12476 0.13206 0.13665 0.15379 0.16044 0.17178 0.18267 0.20673 0.21573 0.22498 0.23900 0.25206 0.26082 0.26549 0.27704 0.28463 0.31032 0.32458 0.33158 0.34533 0.34824 0.35199 0.36873 0.37685 0.38376 0.38763 0.39478 0.40204 0.41592 0.43794 0.44991 0.45996 0.47324 0.48018 0.51236 0.53886 0.55691 0.58443 0.58520 0.59679 0.60652 0.61670 0.62656 0.63745 0.66505 0.69361 0.71400 0.72873 0.75658 0.78131 0.78997 0.83203 0.84683 0.87879 0.89700 0.91788 0.92995 0.93518 0.97508 1.00991 1.02424 1.05143 1.06849 1.09762 1.13933 1.14364 1.22489 1.28167 1.30481 1.40700 1.44395 1.60168 1.65867 5.86555 5.89773 5.89877 8.79504 22.25007 22.37451 22.49636 22.52669 22.59468 22.61203 22.64823 22.74404 31.28689 31.46225 41.45695 41.51042 217.69678</array>
                        <matrix cols="152"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="152">0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 0.00135 -0.00001 0.00000 0.00001 0.00002 0.00057 0.01677 0.02434 -0.00591 -0.01142 0.01138 0.00423 -0.00278 0.00630 -0.00860 -0.00175 0.00183 0.00144 -0.00160 0.00049 0.00485 0.00203 0.00620 -0.00038 0.00012 0.00009 0.00024 -0.00071 0.00139 -0.00154 0.00011 0.00005 0.00003 0.00012 -0.00005 0.00008 -0.00001 -0.00017 -0.00020 -0.00007 -0.00164 -0.01007 0.00043 -0.00208 -0.00173 -0.00226 -0.00073 -0.00027 -0.00091 -0.00262 -0.00056 0.00409 0.00081 -0.00176 0.00578 0.00124 0.00103 -0.00038 -0.00072 0.00167 0.00215 -0.00166 0.00125 -0.00007 0.00105 0.00053 0.00088 -0.00013 0.00010 0.00728 0.00014 -0.00232 -0.00457 -0.00007 0.00438 0.00017 -0.00323 -0.00164 0.00222 -0.00209 0.00651 0.00265 -0.01045 -0.00465 0.00044 0.00176 0.00388 0.00167 -0.00357 -0.00098 0.00284 0.00144 -0.00051 0.00029 0.00025 -0.00114 -0.00107 -0.00023 0.00277 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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">4   N  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">5   N  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">6   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">7   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">8   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">9   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">10  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">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="152">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="152">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="152">0.74384 1.22401 0.97466 1.01031 1.08945 0.92936 1.79208 1.79609 1.79928 0.22807 0.22787 0.22795 0.78826 0.83816 0.87510 0.75530 0.83596 0.91206 1.13256 0.85912 0.98012 0.86155 1.32378 1.04305 0.99995 0.41974 0.23624 0.34139 1.13274 0.85884 0.99484 0.92545 1.17693 1.13627 0.97993 0.31129 0.34601 0.33214 1.15946 0.83064 0.84334 0.78524 0.97023 0.95914 1.07457 0.15509 0.14669 0.37926 1.16061 0.82942 0.97318 0.86167 1.07664 0.80959 0.76767 0.13369 0.10161 0.19586 1.17435 0.81414 0.76205 0.31116 0.80390 0.91926 0.85862 -0.13666 -0.12155 0.10419 1.17436 0.81403 0.75472 0.53037 0.89579 0.91937 0.80808 0.01986 0.19715 0.21558 1.17439 0.81406 0.75745 0.53531 0.93857 0.88336 0.79095 0.10332 0.12420 0.21095 1.17450 0.81399 0.75169 0.64030 0.84922 0.86245 0.82428 -0.03601 0.00826 0.18174 1.17441 0.81415 0.75743 0.52525 0.90666 0.90510 0.79498 -0.04951 0.15812 0.20455 1.17465 0.81407 0.80500 0.24389 0.88792 0.83227 0.72414 0.07800 0.06674 0.14149 1.17440 0.81410 0.75593 0.53453 0.95164 0.86760 0.79236 0.16162 0.01268 0.16461 1.17417 0.81429 0.72796 0.70992 0.85447 0.94725 0.94439 0.15345 0.20229 0.21685 0.50855 0.21200 0.51198 0.22523 0.51366 0.24559 0.51063 0.22650 0.50467 0.24610 0.50199 0.24200 0.50225 0.23990</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">Cl O O N N C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.047819 -0.197496 -0.194446 -0.303656 0.090055 0.510539 -0.329308 -0.332575 -0.070427 -0.191142 0.231828 -0.229458 -0.745053 0.279457 0.262790 0.240750 0.262870 0.249234 0.256005 0.257852</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">4.57703165e-01 -5.48657272e-01 2.95741761e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.1634 -1.3945 0.7517</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9655</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-74.0440 -86.9140 -83.6762</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.4984 -1.6876 -9.4587</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.5008 -5.3693 -2.1315 7.4984 -1.6876 -9.4587</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">103.4678 -32.0414 26.0938 1.3457 -19.2846 16.0282 27.8290 -6.6293 11.7052 -6.1236</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2723.7518 -854.7634 -336.0811 133.0800 -130.4764 87.8542 -28.6405 -90.8675 24.8627 -630.1742 -544.7209 -197.1651 -14.3975 -38.3778 26.4198</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">-1028.1957622</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.209E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.786E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.576639,-3.9919378,-1.5847012,5.5749097,-1.2546852,-7.0323336</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H7Cl1N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4577032 -0.5486573 0.2957418</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="-3.71365953"
                        y3="1.25489702"
                        z3="-1.11320812">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000009666 0.000022312 -0.000009921</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000047653 -0.000497878 -0.000194572</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.001040894 -0.000312194 -0.000209180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000649685 -0.001196995 -0.000548122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000620489 0.001746985 0.000818051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000136482 -0.000027543 -0.000003971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000297439 -0.000180818 0.000114958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000173923 -0.000058630 0.000013440</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000311556 0.000266081 -0.000200638</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000191581 0.000097857 -0.000059976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000187090 0.000286330 0.000030689</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000262267 -0.000228250 0.000145430</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000132298 0.000132936 0.000190614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000085898 0.000029109 -0.000053966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000021542 -0.000000710 0.000008313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000007333 -0.000026231 0.000002868</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000086620 -0.000038880 0.000007585</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000065041 -0.000077413 -0.000037688</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000038709 0.000010875 0.000006714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000094617 0.000053059 -0.000020629</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.11753296"
                        y3="-1.67186099"
                        z3="-0.8898649"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.81550867"
                        y3="2.2968998"
                        z3="1.06969363"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.30388034"
                        y3="0.29005149"
                        z3="0.08279634"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.73849793"
                        y3="1.56868841"
                        z3="0.60433716"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.07034288"
                        y3="-0.15956303"
                        z3="0.11345813"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.07631448"
                        y3="0.66291569"
                        z3="-0.44909907"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.39376601"
                        y3="-1.395931"
                        z3="0.72101712"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.40616053"
                        y3="0.21162061"
                        z3="-0.39190475"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.73865251"
                        y3="-1.81804375"
                        z3="0.75362648"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.37723144"
                        y3="-0.53360475"
                        z3="-0.43493694"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.76236534"
                        y3="-1.0151849"
                        z3="0.19963224"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.77064351"
                        y3="0.06239739"
                        z3="-0.39033271"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.82941226"
                        y3="1.6158659"
                        z3="-0.92175317"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.39597111"
                        y3="-2.02244099"
                        z3="1.14246044"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.99651944"
                        y3="-2.77790992"
                        z3="1.2117164"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.80726876"
                        y3="-1.33582425"
                        z3="0.225472"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.46374107"
                        y3="-0.67229749"
                        z3="-0.82592887"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.07437971"
                        y3="0.29620527"
                        z3="0.64388379"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.82297499"
                        y3="1.00742047"
                        z3="-0.95626518"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">191.55079999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H7ClN2O2/c1-6(12)11(10-13)8-4-2-3-7(9)5-8/h2-5H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,12,8,7,11,9,6,1,5,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1,13.1/rA:20ClO1O1NN2C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3s4;s4;s6;s6;s1s7;s8;s2s4;s9s10;s11;s7;s8;s10;s12;s13;s13;s13;/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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000264912</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-Mar-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">54</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H7ClN2O2)]</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="-3.71366"
                        y3="1.2549"
                        z3="-1.11321"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.11753"
                        y3="-1.67186"
                        z3="-0.88987"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.81551"
                        y3="2.2969"
                        z3="1.06969"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.30388"
                        y3="0.29005"
                        z3="0.0828"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.7385"
                        y3="1.56869"
                        z3="0.60434"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.07034"
                        y3="-0.15956"
                        z3="0.11346"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.07631"
                        y3="0.66292"
                        z3="-0.4491"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.39377"
                        y3="-1.39593"
                        z3="0.72102"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.40616"
                        y3="0.21162"
                        z3="-0.39191"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.73865"
                        y3="-1.81804"
                        z3="0.75363"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.37723"
                        y3="-0.53361"
                        z3="-0.43494"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.76237"
                        y3="-1.01519"
                        z3="0.19963"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.77064"
                        y3="0.0624"
                        z3="-0.39033"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.82941"
                        y3="1.61587"
                        z3="-0.92175"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.39597"
                        y3="-2.02244"
                        z3="1.14246"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.99652"
                        y3="-2.77791"
                        z3="1.21172"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.80727"
                        y3="-1.33582"
                        z3="0.22547"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.46374"
                        y3="-0.6723"
                        z3="-0.82593"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.07438"
                        y3="0.29621"
                        z3="0.64388"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.82298"
                        y3="1.00742"
                        z3="-0.95627"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
               </bondArray>
               <formula concise="C8H7ClN2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">191.55079999999992</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/C8H7ClN2O2/c1-6(12)11(10-13)8-4-2-3-7(9)5-8/h2-5H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,12,8,7,11,9,6,1,5,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1,13.1/rA:20ClO1O1NN2C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3s4;s4;s6;s6;s1s7;s8;s2s4;s9s10;s11;s7;s8;s10;s12;s13;s13;s13;/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-15906.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=000264912-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000264912</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="20">35 16 16 14 14 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="20">34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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="20">3 0 0 2 2 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="20">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">0.001753 0.000379 0.012227 0.004542</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 NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.565076e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">827.3922536329</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">152</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">352</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">152</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">51</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">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">20</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">20</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="-3.71366"
                                 y3="1.254897"
                                 z3="-1.113208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.117533"
                                 y3="-1.671861"
                                 z3="-0.889865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.815509"
                                 y3="2.2969"
                                 z3="1.069694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.30388"
                                 y3="0.290051"
                                 z3="0.082796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.738498"
                                 y3="1.568688"
                                 z3="0.604337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.070343"
                                 y3="-0.159563"
                                 z3="0.113458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.076314"
                                 y3="0.662916"
                                 z3="-0.449099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.393766"
                                 y3="-1.395931"
                                 z3="0.721017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.406161"
                                 y3="0.211621"
                                 z3="-0.391905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.738653"
                                 y3="-1.818044"
                                 z3="0.753626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.377231"
                                 y3="-0.533605"
                                 z3="-0.434937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.762365"
                                 y3="-1.015185"
                                 z3="0.199632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.770644"
                                 y3="0.062397"
                                 z3="-0.390333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.829412"
                                 y3="1.615866"
                                 z3="-0.921753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.395971"
                                 y3="-2.022441"
                                 z3="1.14246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.996519"
                                 y3="-2.77791"
                                 z3="1.211716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.807269"
                                 y3="-1.335824"
                                 z3="0.225472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.463741"
                                 y3="-0.672297"
                                 z3="-0.825929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.07438"
                                 y3="0.296205"
                                 z3="0.643884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.822975"
                                 y3="1.00742"
                                 z3="-0.956265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="C8H7ClN2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.55079999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H7ClN2O2/c1-6(12)11(10-13)8-4-2-3-7(9)5-8/h2-5H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,12,8,7,11,9,6,1,5,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1,13.1/rA:20ClO1O1NN2C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3s4;s4;s6;s6;s1s7;s8;s2s4;s9s10;s11;s7;s8;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="210">0.000000 6.528293 0.000000 5.134608 4.613697 0.000000 5.247577 2.336065 2.289086 0.000000 5.724898 3.588518 1.264420 1.447691 0.000000 4.096238 2.842623 2.780887 1.446230 2.549455 0.000000 2.783357 3.980718 2.925001 2.467238 3.138999 1.415952 0.000000 4.627415 2.996281 3.901400 2.476260 3.653646 1.415039 2.464527 0.000000 1.821608 4.925371 4.106558 3.741109 4.473514 2.418515 1.405500 2.805807 0.000000 4.102278 4.194354 4.853494 3.761793 4.856215 2.437957 2.835560 1.409952 2.424324 0.000000 6.384179 1.253008 3.565761 1.448634 2.430577 2.535993 3.654974 3.123821 4.841286 4.472468 0.000000 2.789585 5.042978 4.952585 4.272194 5.205569 2.826039 2.465693 2.455009 1.407782 1.414029 5.200966 0.000000 7.613108 2.447439 3.982148 2.522023 2.718069 3.880239 4.884371 4.550179 6.178607 5.932711 1.516182 6.647514 0.000000 2.913047 4.415275 2.671223 2.705150 2.987530 2.190889 1.092006 3.458237 2.176874 3.927512 3.890986 3.451991 4.884280 0.000000 5.719969 2.686452 4.340278 2.700890 3.871455 2.178671 3.451351 1.092618 3.898365 2.179355 2.937721 3.446531 4.252578 4.358878 0.000000 4.961590 4.750306 5.803565 4.645372 5.763001 3.431044 3.929932 2.172434 3.417119 1.094388 5.184405 2.172103 6.625260 5.021862 2.509888 0.000000 2.917647 6.038226 5.939652 5.365414 6.271783 3.919280 3.450815 3.449809 2.176889 2.188756 6.271183 1.093298 7.730395 4.346980 4.356551 2.516169 0.000000 8.406336 2.551060 5.071402 3.425875 3.807181 4.658676 5.711130 5.148987 6.940118 6.502109 2.127354 7.306569 1.099956 5.767351 4.716375 7.093699 8.363930 0.000000 8.041146 3.170949 3.847640 2.826752 2.660286 4.203309 5.278138 4.778452 6.563339 6.186554 2.175489 6.975542 1.102963 5.314123 4.376687 6.828501 8.059713 1.802761 0.000000 7.542330 3.176710 3.848652 2.817819 2.663746 4.202866 4.937503 5.135200 6.305072 6.468283 2.176400 6.985251 1.102763 4.692132 5.032798 7.272921 8.068948 1.802503 1.769042 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H7ClN2O2</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="3.599015"
                                 y3="-0.915617"
                                 z3="-0.688862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.432457"
                                 y3="1.557791"
                                 z3="-1.038446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.993125"
                                 y3="-2.202903"
                                 z3="1.213598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.552182"
                                 y3="-0.28791"
                                 z3="0.091024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.92946"
                                 y3="-1.570779"
                                 z3="0.645748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.221179"
                                 y3="0.267755"
                                 z3="0.197094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.882468"
                                 y3="-0.499545"
                                 z3="-0.24803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.036849"
                                 y3="1.552333"
                                 z3="0.761202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.16721"
                                 y3="0.055587"
                                 z3="-0.118815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.266865"
                                 y3="2.078426"
                                 z3="0.86853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.641116"
                                 y3="0.425188"
                                 z3="-0.544785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.386056"
                                 y3="1.332438"
                                 z3="0.432192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.986093"
                                 y3="-0.274259"
                                 z3="-0.56965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.743091"
                                 y3="-1.489672"
                                 z3="-0.687004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.900322"
                                 y3="2.134665"
                                 z3="1.091531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.417736"
                                 y3="3.075614"
                                 z3="1.293428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.399473"
                                 y3="1.733918"
                                 z3="0.516464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.696558"
                                 y3="0.383514"
                                 z3="-1.091645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.349178"
                                 y3="-0.482627"
                                 z3="0.45078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.925511"
                                 y3="-1.245748"
                                 z3="-1.087941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="C8H7ClN2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">191.55079999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H7ClN2O2/c1-6(12)11(10-13)8-4-2-3-7(9)5-8/h2-5H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,12,8,7,11,9,6,1,5,4,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1,13.1/rA:20ClO1O1NN2C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3s4;s4;s6;s6;s1s7;s8;s2s4;s9s10;s11;s7;s8;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2388243 0.4058414 0.3459530</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= 4656 NPrTT= 23729 LenC2= 4251 LenP2D= 14573.</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= 152 RedAO= T EigKep= 8.34D-04 NBF= 152</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</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= 149 149 149 149 149 MxSgAt= 20 MxSgA2= 20.</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">-1027.84685043092</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.82321175981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.023638671111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.64572340858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.177488351233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1025.74205909699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.903664311583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1025.74213825134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079154349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1025.80666240086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064524149513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1025.76410670453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.042555696326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1013.11427229709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">12.649834407442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1025.73770743507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-12.623435137988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.39730114361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.659593708538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.82811013307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.430808989458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1027.79908607660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.029024056468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.13191573045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.332829653850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.18599077020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054075039744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.19469676120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008705991006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.19559092619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000894164990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.19569293019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000102003994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.19575632904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063398854</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.19576463531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008306269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.19576748526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002849954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.19576781008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000324812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.19576783319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.19576783833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.19576783846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.19576783854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.19576783853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</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">-1028.19576784</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">26</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.024348435886e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.074392691028e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.194456233671e+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=69491692.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       89974 IEndB=       89974 NGot=   402653184 MDV=   334952205</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   334952205 LenY=   334928660</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=  11628 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=    20.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     21 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=11111111111111111111</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= 402652828 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=69407865.</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= 11628 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 0 Test12= 8.18D-15 1.59D-09 XBig12= 4.18D+02 8.55D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 60 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 1 Test12= 8.18D-15 1.59D-09 XBig12= 1.82D+02 3.16D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 2 Test12= 8.18D-15 1.59D-09 XBig12= 1.02D+00 1.02D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 3 Test12= 8.18D-15 1.59D-09 XBig12= 1.16D-03 3.69D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">50 vectors produced by pass 4 Test12= 8.18D-15 1.59D-09 XBig12= 2.37D-07 4.65D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 8.18D-15 1.59D-09 XBig12= 1.74D-11 5.83D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 8.18D-15 1.59D-09 XBig12= 2.90D-15 5.33D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 305 with 63 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 117.95 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">157.998 -0.210 125.230 -1.363 3.038 70.609</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">272.221 -13.540 317.742 -2.728 -21.296 137.083</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">PT737.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Mar  5 19:59:21 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="51">-100.71369 -18.82744 -18.78378 -14.15078 -14.09959 -10.04663 -9.98487 -9.98114 -9.94257 -9.93870 -9.93707 -9.93668 -9.92108 -9.19270 -7.01857 -7.00468 -7.00431 -1.08782 -0.99706 -0.90173 -0.82602 -0.77849 -0.72600 -0.69595 -0.69044 -0.65007 -0.59866 -0.57505 -0.52062 -0.48478 -0.47441 -0.46257 -0.45706 -0.43124 -0.41948 -0.40635 -0.40384 -0.39389 -0.37766 -0.37350 -0.36595 -0.35730 -0.34918 -0.34329 -0.30919 -0.28434 -0.27924 -0.25095 -0.24925 -0.23474 -0.22179</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="101">-0.14597 -0.08125 -0.06304 -0.04966 -0.02619 0.05077 0.07486 0.08764 0.08997 0.11568 0.11877 0.12476 0.13206 0.13665 0.15380 0.16045 0.17178 0.18268 0.20673 0.21572 0.22499 0.23900 0.25206 0.26081 0.26548 0.27706 0.28463 0.31032 0.32458 0.33159 0.34533 0.34826 0.35200 0.36874 0.37686 0.38378 0.38765 0.39478 0.40205 0.41591 0.43795 0.44992 0.45997 0.47324 0.48019 0.51236 0.53888 0.55691 0.58444 0.58521 0.59680 0.60653 0.61669 0.62658 0.63745 0.66506 0.69363 0.71401 0.72873 0.75659 0.78130 0.78998 0.83204 0.84684 0.87880 0.89700 0.91790 0.92993 0.93519 0.97508 1.00991 1.02425 1.05143 1.06851 1.09763 1.13931 1.14364 1.22490 1.28169 1.30480 1.40699 1.44395 1.60169 1.65867 5.86555 5.89771 5.89876 8.79504 22.25006 22.37452 22.49636 22.52669 22.59469 22.61203 22.64823 22.74404 31.28689 31.46226 41.45695 41.51043 217.69679</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="20">Cl O O N N C C C C C C C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="20">-0.047827 -0.197508 -0.194461 -0.303663 0.090069 0.510472 -0.329302 -0.332580 -0.070389 -0.191120 0.231910 -0.229494 -0.745036 0.279469 0.262785 0.240734 0.262886 0.249221 0.255997 0.257838</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">Cl O O N N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.047827 -0.197508 -0.194461 -0.303663 0.090069 0.510472 -0.049833 -0.069795 -0.070389 0.049614 0.231910 0.033393 0.018020</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.17964509e-01 5.24671027e-01 2.33064207e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.57998176e+02 -2.09876670e-01 1.25229801e+02 -1.36257940e+00 3.03820684e+00 7.06090217e+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">-10.8783 -2.9387 -0.0020 -0.0017 -0.0017 3.1551 34.8473 65.3013 88.1243</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="54">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="54">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="54">34.8277 65.2837 88.1229 122.1521 149.5619 179.2317 201.9202 230.0427 255.0176 306.1179 332.6817 386.6217 432.9769 438.3735 448.5669 518.2040 539.4384 598.2902 634.0756 661.5697 682.8343 766.2138 783.5764 854.2724 887.4973 906.8270 974.3160 982.7422 988.2622 1035.3516 1036.8144 1073.9377 1095.8614 1173.3576 1180.4066 1277.6313 1290.4821 1380.9956 1388.6592 1392.8215 1425.5491 1445.4560 1455.7086 1459.6725 1580.1115 1598.9843 1641.4836 3014.2667 3103.2411 3139.8208 3153.5426 3177.8762 3187.0706 3189.9925</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="54">8.6352 3.9691 6.3554 11.2170 1.0368 5.8774 8.0449 8.2200 6.9411 5.7581 4.1591 8.8536 3.7860 8.3030 5.4391 5.0503 4.4706 3.8106 5.0547 7.3982 2.3964 6.6742 1.5103 2.1573 1.9944 1.4793 1.5649 4.3978 4.6117 2.2698 1.7163 1.9974 1.5515 2.6551 1.1709 4.9158 1.3460 9.9669 1.2266 8.3551 3.1536 1.0709 1.0477 2.3686 6.8854 6.8373 9.3604 1.0364 1.0968 1.1019 1.0881 1.0935 1.0960 1.0964</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="54">0.0062 0.0100 0.0291 0.0986 0.0137 0.1112 0.1933 0.2563 0.2660 0.3179 0.2712 0.7797 0.4182 0.9401 0.6448 0.7990 0.7665 0.8037 1.1974 1.9078 0.6583 2.3086 0.5464 0.9276 0.9256 0.7167 0.8752 2.5024 2.6537 1.4336 1.0870 1.3573 1.0978 2.1538 0.9612 4.7278 1.3207 11.1994 1.3936 9.5497 3.7759 1.3183 1.3081 2.9734 10.1287 10.2996 14.8599 5.5483 6.2229 6.4003 6.3753 6.5065 6.5591 6.5737</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="54">0.0935 5.6306 2.1212 1.7749 0.2510 1.1370 4.6157 4.8005 1.1416 1.1061 5.6111 5.4944 4.1652 10.2233 7.1870 19.6990 2.9216 6.5547 42.6800 13.2743 52.2940 114.7917 26.4693 75.4181 84.9457 2.8396 4.3098 19.2223 10.8514 20.2982 4.7175 20.8950 10.2844 114.2039 14.5274 166.4366 10.2784 2.1480 53.6952 187.7635 19.2036 19.4739 18.8014 50.3813 50.9520 12.0261 105.9364 0.3042 4.3197 11.4540 6.1702 2.4150 1.0305 2.9159</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="20">17 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
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               <property>
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