<?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-KIMIK2124</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000074714</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,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="3.7717"
                        y3="-2.0680"
                        z3="0.0016"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="4.3801"
                        y3="1.1732"
                        z3="0.0003"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-4.8420"
                        y3="0.6353"
                        z3="0.0023"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.6702"
                        y3="-1.7147"
                        z3="-0.0005"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.2998"
                        y3="-1.3400"
                        z3="-0.0005"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.8124"
                        y3="1.3907"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.2896"
                        y3="-0.4527"
                        z3="-0.0005"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.5492"
                        y3="0.9302"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.0315"
                        y3="-0.8939"
                        z3="-0.0006"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.0962"
                        y3="0.0055"
                        z3="-0.0006"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.5218"
                        y3="1.8206"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.8403"
                        y3="1.3686"
                        z3="-0.0004"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.5561"
                        y3="-0.8591"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.8088"
                        y3="0.4869"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.4657"
                        y3="-0.4825"
                        z3="-0.0003"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.2171"
                        y3="-1.9669"
                        z3="-0.0007"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.3346"
                        y3="2.8927"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.6257"
                        y3="2.1170"
                        z3="-0.0004"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
               </bondArray>
               <formula concise="C 9 H 3 Cl 3 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.4680999999999</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/C9H3Cl3N2O/c10-7-8(11)14-6-3-4(9(12)15)1-2-5(6)13-7/h1-3H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,9,10,8,7,14,13,15,2,1,3,6,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,15.1/rA:18ClClClO1N2N2C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;s5;s6s7;s7;s9;s8;s10s11;s1s5;s2s6s13;s3s4s10;s9;s11;s12;/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-18197.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=000074714.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000074714</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">35 35 35 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">3 3 3 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">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="19">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">1 2 3 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">13 14 15 15 7 13 8 14 8 9 11 10 16 12 15 12 17 18 14</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.7144 1.7146 1.773 1.2491 1.3445 1.3452 1.3445 1.3452 1.4071 1.3928 1.3928 1.3937 1.0889 1.3869 1.4538 1.3938 1.0883 1.0849 1.3695</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">7 8 5 5 8 6 6 7 7 7 10 9 9 12 8 8 12 10 10 11 1 1 5 2 2 6 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="29">13 14 8 9 9 7 11 11 10 16 16 12 15 15 12 17 17 11 18 18 5 14 14 6 13 13 4 10 10</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="29">117.7595 117.7606 120.6622 120.2384 119.0994 120.6613 120.2314 119.1073 121.3432 118.281 120.3758 119.5567 120.198 120.2453 121.3384 119.8346 118.827 119.555 122.9855 117.4595 114.2119 124.2086 121.5794 114.1956 124.2274 121.5771 119.6596 121.3045 119.0358</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="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">13 13 7 7 14 14 8 8 5 5 9 9 5 5 8 8 6 6 7 7 7 7 16 16 9 9 15 15 9 9 12 12 8 8 17 17 1 1 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">7 7 13 13 8 8 14 14 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 12 12 12 12 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="40">8 9 1 14 7 11 2 13 6 11 6 11 10 16 10 16 12 17 12 17 12 15 12 15 11 18 11 18 3 4 3 4 10 18 10 18 2 6 2 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="40">0.0002 -179.9951 179.9297 0.0001 0.0001 179.9948 -179.995 0.0002 -0.0003 -179.995 179.9951 0.0003 179.9999 -0.0014 0.0045 -179.9967 -179.9999 0.0025 -0.0051 179.9973 -0.0047 -179.9815 179.9966 0.0198 -0.0001 179.9993 179.9767 -0.0239 179.902 -0.0239 -0.0747 179.9994 0.005 -179.9944 -179.9973 0.0032 0.072 -179.9227 179.9944 -0.0003</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">98</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">108</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">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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= 5886 NPrTT= 29241 LenC2= 4998 LenP2D= 16455.</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= 180 RedAO= T EigKep= 4.06D-04 NBF= 180</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180</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 98</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="48">0.01376 0.01960 0.02138 0.02175 0.02177 0.02177 0.02181 0.02189 0.02208 0.02227 0.02421 0.02456 0.02463 0.02474 0.07091 0.11756 0.14911 0.16022 0.16031 0.22143 0.22679 0.23696 0.24684 0.25000 0.25000 0.25009 0.25016 0.25431 0.26243 0.27153 0.29312 0.34199 0.34971 0.35034 0.35511 0.38408 0.40344 0.42743 0.45335 0.46476 0.46859 0.47968 0.48180 0.52000 0.53335 0.56122 0.63730 0.84853</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.63039227D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00084767 0.00000170 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000975 0.00000970 0.00000970</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="88">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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="88">3.41668 3.41515 3.60056 2.32363 2.62693 2.49366 2.62385 2.49653 2.73582 2.68061 2.69166 2.66322 2.06695 2.71016 2.81354 2.63737 2.06593 2.06494 2.74638 2.06956 2.06909 2.09407 2.09646 2.09265 2.09195 2.10224 2.08899 2.08533 2.08420 2.11366 2.10334 2.03243 2.14742 2.09102 2.06796 2.12421 2.10504 2.07677 2.10138 2.06110 2.10283 2.11925 2.05861 2.10213 2.12244 2.07028 1.99628 2.21662 0.00000 3.14157 3.14149 -0.00001 0.00000 -3.14159 -3.14151 -0.00001 0.00001 -3.14159 -3.14156 0.00002 3.14156 0.00001 -0.00005 3.14158 3.14159 -0.00001 0.00001 -3.14159 0.00005 -3.14154 -3.14158 0.00001 -0.00002 -3.14159 3.14157 0.00000 -3.14023 -0.00197 0.00137 3.13962 -0.00001 3.14156 3.14159 -0.00002 0.00002 -3.14148 3.14152 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="88">-0.00003 -0.00005 0.00061 -0.00029 0.00023 0.00011 0.00029 0.00014 0.00057 0.00032 0.00034 0.00022 0.00003 0.00038 0.00004 0.00011 0.00002 0.00008 0.00040 -0.00005 -0.00007 0.00002 -0.00004 0.00002 -0.00003 0.00006 -0.00003 -0.00008 0.00008 0.00000 0.00004 -0.00012 0.00008 -0.00006 0.00005 0.00001 0.00011 -0.00009 -0.00002 0.00008 -0.00012 0.00005 0.00006 -0.00014 0.00008 -0.00002 -0.00038 0.00041 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00011 0.00013 -0.00011 0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="88">0.00147 0.00147 0.00192 -0.00056 0.00060 -0.00088 0.00052 -0.00090 -0.00020 -0.00005 0.00008 0.00014 0.00000 0.00005 0.00011 -0.00018 0.00003 0.00005 0.00097 0.00021 0.00023 -0.00016 0.00016 0.00000 -0.00012 -0.00005 0.00017 -0.00021 -0.00005 0.00026 0.00025 -0.00017 -0.00008 -0.00003 -0.00040 0.00043 -0.00017 -0.00064 0.00081 0.00045 -0.00039 -0.00007 0.00044 -0.00036 -0.00009 -0.00002 -0.00113 0.00099 0.00000 0.00002 0.00009 -0.00001 0.00000 -0.00001 -0.00007 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00001 -0.00001 0.00004 0.00002 0.00004 0.00002 -0.00139 0.00150 -0.00140 0.00150 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00009 0.00008 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="88">-0.00087 -0.00093 0.00248 -0.00023 0.00016 0.00033 0.00030 0.00038 0.00087 0.00039 0.00032 0.00040 0.00005 0.00034 -0.00027 0.00036 0.00000 0.00008 0.00028 -0.00023 -0.00026 0.00016 -0.00029 0.00013 -0.00002 0.00009 -0.00007 -0.00013 0.00037 -0.00023 -0.00006 -0.00048 0.00054 -0.00020 0.00049 -0.00030 0.00033 0.00011 -0.00044 0.00011 -0.00023 0.00012 0.00008 -0.00032 0.00024 -0.00062 -0.00049 0.00111 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00005 0.00017 -0.00006 0.00016 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="88">0.00060 0.00055 0.00440 -0.00079 0.00077 -0.00055 0.00082 -0.00052 0.00067 0.00033 0.00041 0.00054 0.00005 0.00039 -0.00016 0.00018 0.00003 0.00013 0.00126 -0.00003 -0.00004 0.00000 -0.00013 0.00013 -0.00014 0.00004 0.00009 -0.00034 0.00032 0.00002 0.00019 -0.00065 0.00047 -0.00023 0.00009 0.00013 0.00016 -0.00054 0.00037 0.00057 -0.00062 0.00006 0.00052 -0.00067 0.00015 -0.00059 -0.00156 0.00216 0.00000 0.00002 0.00011 0.00001 0.00000 -0.00001 -0.00010 0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00002 0.00003 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00004 -0.00005 0.00000 -0.00002 0.00002 0.00000 0.00004 0.00002 -0.00145 0.00168 -0.00146 0.00166 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00012 0.00009 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="88">3.41728 3.41569 3.60496 2.32283 2.62769 2.49311 2.62467 2.49601 2.73648 2.68094 2.69206 2.66376 2.06700 2.71055 2.81338 2.63755 2.06595 2.06507 2.74764 2.06954 2.06906 2.09406 2.09634 2.09278 2.09181 2.10228 2.08909 2.08498 2.08452 2.11368 2.10353 2.03177 2.14789 2.09079 2.06805 2.12434 2.10520 2.07624 2.10175 2.06167 2.10221 2.11931 2.05913 2.10146 2.12259 2.06969 1.99472 2.21878 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14158 3.14157 0.00000 0.00000 -3.14158 -3.14159 0.00001 3.14158 -0.00001 -0.00001 3.14158 -3.14158 0.00001 0.00000 3.14159 0.00001 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14158 0.00001 3.14151 -0.00030 -0.00009 3.14129 -0.00001 3.14158 3.14159 -0.00001 0.00001 3.14158 -3.14157 0.00000</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">0.000607 0.000152 0.003810 0.000848</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.700271e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="19">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">1 2 3 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">13 14 15 15 7 13 8 14 8 9 11 10 16 12 15 12 17 18 14</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.808 1.8072 1.9053 1.2296 1.3901 1.3196 1.3885 1.3211 1.4477 1.4185 1.4244 1.4093 1.0938 1.4342 1.4889 1.3956 1.0932 1.0927 1.4533</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0006|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =    0.0006|-DE/DX =    0.0003|-DE/DX =    0.0003|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0004|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0004</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">7 8 5 5 8 6 6 7 7 7 10 9 9 12 8 8 12 10 10 11 1 1 5 2 2 6 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="29">13 14 8 9 9 7 11 11 10 16 16 12 15 15 12 17 17 11 18 18 5 14 14 6 13 13 4 10 10</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="29">118.5773 118.5502 119.9812 120.1185 119.9002 119.8601 120.4494 119.6906 119.4805 119.4159 121.1036 120.5125 116.4494 123.0381 119.8065 118.4854 121.7081 120.6097 118.9904 120.4 118.0925 120.4833 121.4242 117.9495 120.4434 121.607 118.6182 114.3783 127.0032</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-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 =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0004|-DE/DX =    0.0004</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">13 13 7 7 14 14 8 8 5 5 9 9 5 5 8 8 6 6 7 7 7 7 16 16 9 9 15 15 9 9 12 12 8 8 17 17 1 1 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="39">7 7 13 13 8 8 14 14 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 12 12 12 12 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="39">8 9 1 14 7 11 2 13 6 11 6 11 10 16 10 16 12 17 12 17 12 15 12 15 11 18 11 18 3 4 3 4 10 18 10 18 2 6 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="39">-0.0003 179.9987 -180.0057 -0.0004 -0.0002 180.0003 180.0045 -0.0004 0.0006 -180.0 -179.9984 0.001 179.9984 0.0004 -0.0026 179.9994 -180.0 -0.0005 0.0005 180.0 0.0026 -179.9971 -179.9994 0.0008 -0.0011 -179.9998 -180.0014 -0.0001 180.078 -0.1131 0.0783 179.8872 -0.0005 179.9982 180.0 -0.0013 0.0011 180.0062 -180.0043</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-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</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="3.7717"
                                 y3="-2.0680"
                                 z3="0.0016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="4.3801"
                                 y3="1.1732"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-4.8420"
                                 y3="0.6353"
                                 z3="0.0023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.6702"
                                 y3="-1.7147"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.2998"
                                 y3="-1.3400"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.8124"
                                 y3="1.3907"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.2896"
                                 y3="-0.4527"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.5492"
                                 y3="0.9302"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.0315"
                                 y3="-0.8939"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.0962"
                                 y3="0.0055"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.5218"
                                 y3="1.8206"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.8403"
                                 y3="1.3686"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.5561"
                                 y3="-0.8591"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.8088"
                                 y3="0.4869"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.4657"
                                 y3="-0.4825"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.2171"
                                 y3="-1.9669"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.3346"
                                 y3="2.8927"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.6257"
                                 y3="2.1170"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 3 Cl 3 N 2 O 1"/>
                        <property dictRef="cml:molmass">
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                     </list>
                  </module>
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                  <module cmlx:templateRef="l601.grossorbpop">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 z3="-0.001235">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 y3="-1.365868"
                                 z3="-0.00004">
                              <property dictRef="g:atomicType">
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                                 y3="0.53391"
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                              </property>
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                           </atom>
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                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 3 Cl 3 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.4680999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H3Cl3N2O/c10-7-8(11)14-6-3-4(9(12)15)1-2-5(6)13-7/h1-3H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,9,10,8,7,14,13,15,2,1,3,6,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,15.1/rA:18ClClClO1N2N2C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;s5;s6s7;s7;s9;s8;s10s11;s1s5;s2s6s13;s3s4s10;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 3.286207 0.000000 9.256168 9.427393 0.000000 7.746613 8.833847 2.717816 0.000000 2.693934 4.068135 6.565281 5.158133 0.000000 4.071997 2.692469 6.774290 6.494418 2.833696 0.000000 3.996393 4.549227 5.300698 4.287876 1.390110 2.454681 0.000000 4.554090 3.993613 5.433812 5.132809 2.457580 1.388484 1.447732 0.000000 5.122593 5.967424 4.172661 2.870308 2.433837 3.744899 1.418518 2.481040 0.000000 6.399343 6.752814 2.861613 2.435636 3.714210 4.222333 2.442544 2.833902 1.409315 0.000000 5.977987 5.128940 4.490821 4.890989 3.751171 2.441559 2.483449 1.424364 2.860371 2.458239 0.000000 6.756685 6.393422 3.103352 3.719658 4.225615 3.709536 2.835565 2.439850 2.468883 1.434156 1.395636 0.000000 1.808031 2.835450 7.629299 6.434343 1.319590 2.422800 2.329946 2.746432 3.627971 4.772489 4.170056 4.985654 0.000000 2.836735 1.807218 7.721638 7.026787 2.419342 1.321105 2.742328 2.329499 4.160306 4.983488 3.636109 4.769348 1.453321 0.000000 7.581511 8.212506 1.905335 1.229610 4.897361 5.710007 3.777559 4.321864 2.464154 1.488862 3.839272 2.569394 6.074001 6.426781 0.000000 5.183662 6.590000 4.553392 2.568827 2.664990 4.626183 2.175462 3.470288 1.093785 2.185213 3.954143 3.467206 3.978152 4.811529 2.667134 0.000000 6.589426 5.177513 5.074712 5.862418 4.623818 2.659918 3.465945 2.170099 3.953390 3.460803 1.093241 2.178724 4.810540 3.974454 4.743525 5.047109 0.000000 7.838866 7.292215 2.581072 4.019894 5.318104 4.601699 3.928002 3.435555 3.447806 2.184010 2.164550 1.092720 6.058180 5.748575 2.790830 4.358159 2.523218 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1533495 0.1783054 0.1544307</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= 167 167 167 167 167 MxSgAt= 18 MxSgA2= 18.</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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= 5886 NPrTT= 29241 LenC2= 4947 LenP2D= 16187.</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= 180 RedAO= T EigKep= 4.93D-04 NBF= 180</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180</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= 166 166 166 166 166 MxSgAt= 18 MxSgA2= 18.</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">-1908.36435597908</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1907.69860132005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.665754659033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1908.30856373897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.609962418922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1908.66987316299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.361309424018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1908.67225766040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002384497405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1908.69883605395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026578393552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1908.70087489382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002038839874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1908.70115191991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000277026091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1908.70117807925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026159335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1908.70119758807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019508828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1908.70119889967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001311596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1908.70118713704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011762632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1908.70118720261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1908.70118690807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000294537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1908.70118733932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000431243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1908.70118736138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1908.70118736217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1908.70118736227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1908.70118736226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1908.70118736229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</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">-1908.70118736</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.903719311568e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.893395574095e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.889844334737e+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=135773281.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      118306 IEndB=      118306 NGot=  4160749568 MDV=  4027941068</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4027941068 LenY=  4027908227</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=  16290 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.73156471e-01 9.68522017e-01 -2.48038890e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="18">17 17 17 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036886863 -0.025718586 0.000005841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043193198 0.010310963 0.000004685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021382221 0.025309324 0.000014388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011158022 0.003205927 -0.000043934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023832121 -0.015491400 -0.000007512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027439118 0.006029320 -0.000006031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012647260 -0.005795450 -0.000029086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003425161 0.012507251 0.000004473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018465134 -0.023798036 -0.000022295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002149132 0.000396968 -0.000000116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023561754 0.025573801 -0.000001821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021759376 0.037292288 -0.000003486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043275385 -0.041928588 0.000043398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024902556 0.053766849 -0.000010129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012514646 -0.061849765 0.000048049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001927240 -0.002974994 0.000000753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004564218 0.002967615 -0.000000617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007295675 0.000196511 0.000003439</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.061849765</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020362556</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">-1908.73143498601</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1908.73190670109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000471715075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1908.73169403281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000212668270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1908.73196367526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000269642442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1908.73197554967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011874413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1908.73197599173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000442061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1908.73201440977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038418036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1908.73201456477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000155007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1908.73201437396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000190819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1908.73201462760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000253642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1908.73201463766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1908.73201463812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1908.73201463822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1908.73201463822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1908.73201463822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-1908.73201464</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.902499001314e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.835536688397e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.861639860584e+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=135773281.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      118306 IEndB=      118306 NGot=  4160749568 MDV=  4027941068</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4027941068 LenY=  4027908227</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=  16290 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="180">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180</array>
                     <array dataType="xsd:string" dictRef="x:label" size="180">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="180">-100.740745 -100.738820 -100.717193 -18.826475 -14.070822 -14.070565 -10.071683 -10.051399 -10.049604 -10.007240 -10.005800 -9.985794 -9.968742 -9.965383 -9.960676 -9.219549 -9.217630 -9.195987 -7.045601 -7.043732 -7.032105 -7.030422 -7.030091 -7.028544 -7.020476 -7.009515 -7.007883 -1.031591 -0.973089 -0.906300 -0.849394 -0.818044 -0.798776 -0.779009 -0.742281 -0.732232 -0.658000 -0.641687 -0.609667 -0.574357 -0.547881 -0.503763 -0.497437 -0.466226 -0.454890 -0.444993 -0.440209 -0.433215 -0.423823 -0.416928 -0.395809 -0.377418 -0.372947 -0.372914 -0.321572 -0.316053 -0.312006 -0.310460 -0.293715 -0.293317 -0.280260 -0.274818 -0.271829 -0.268474 -0.258768 -0.159536 -0.131299 -0.089772 -0.065115 -0.060983 -0.054113 -0.032981 -0.002028 0.073230 0.074940 0.105992 0.112413 0.117916 0.142611 0.165486 0.168277 0.183451 0.199902 0.211313 0.225701 0.230088 0.235934 0.259939 0.273130 0.273427 0.279323 0.287300 0.291479 0.298078 0.303430 0.322883 0.337851 0.345116 0.357636 0.359022 0.367669 0.375416 0.379306 0.391820 0.408400 0.411431 0.416548 0.422231 0.430795 0.479270 0.480890 0.489074 0.531599 0.540092 0.555452 0.571053 0.584432 0.593796 0.615681 0.628526 0.634473 0.639077 0.651951 0.652477 0.667918 0.675142 0.691219 0.707171 0.712506 0.736663 0.747562 0.765553 0.779975 0.784450 0.815021 0.850713 0.900987 0.913884 0.927287 0.954509 0.994493 1.009753 1.029890 1.073009 1.078262 1.093484 1.161560 1.204987 1.294184 1.367972 1.406686 1.466725 1.618169 5.822666 5.825321 5.860582 5.861347 5.863241 5.885525 5.900489 5.917350 5.919297 8.721020 8.780737 8.912852 22.203247 22.316620 22.431703 22.516079 22.532758 22.548710 22.598857 22.666143 22.718283 31.463777 31.500772 41.470660 217.616160 217.677298 217.832085</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="180">137.016767 137.016768 137.016848 29.115969 22.044709 22.044724 15.956258 15.956418 15.956116 15.953966 15.953206 15.954462 15.952877 15.954395 15.953810 21.398413 21.398405 21.398285 20.478825 20.478765 20.497249 20.498985 20.497353 20.498927 20.480855 20.496000 20.497442 2.705600 1.824457 2.143574 1.877352 2.190101 2.878226 2.747372 1.971933 2.074060 2.052404 1.919403 1.671855 1.743128 1.633567 1.953285 1.539545 1.913716 1.133579 1.980322 1.638536 1.810099 1.484831 2.131319 1.873328 1.331694 1.528983 1.535177 1.713710 2.317043 2.055820 2.067002 2.361468 2.380218 2.480467 2.578322 1.879564 1.601373 2.060272 1.862637 1.864009 1.791190 1.797703 2.829692 2.884299 3.155102 2.108030 1.404376 2.068260 1.595426 1.476292 1.609998 1.772982 1.606875 1.728884 1.528719 1.770434 1.260673 2.069462 1.165720 1.325582 2.016582 1.616090 1.338865 1.930036 2.016544 2.353806 1.378705 2.422981 1.390592 1.849657 2.049379 2.278000 1.479792 2.097036 1.514923 2.259624 2.133253 2.281530 1.548781 2.846962 1.578151 2.639657 3.154547 1.521744 3.022645 2.637940 2.049497 2.938572 2.590751 3.332291 2.819086 2.905192 2.741711 2.477706 3.180430 2.390590 3.000138 2.681669 2.697484 2.038723 2.647200 2.693768 2.758791 2.969345 2.837810 2.608590 2.859568 2.496366 2.772615 2.773603 2.927237 2.669591 2.742111 2.828473 2.947772 3.239837 2.951010 3.350534 3.753382 3.902776 2.866282 2.833965 3.999724 3.021597 4.261929 5.118979 16.521814 16.518164 16.514850 16.518144 16.576895 16.581644 16.571622 16.508391 16.514808 34.832825 34.842993 34.934683 57.413063 57.413402 57.408773 57.407316 57.388352 57.406003 57.390207 57.399883 57.381976 80.068639 80.066282 105.844297 561.853304 561.905699 562.094518</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.902499001314D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT938.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jun  6 13:48:35 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl Cl Cl O N N C C C C C C C C C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">0.090690 0.092894 0.020520 -0.134238 0.120374 0.126851 0.108576 0.059144 -0.477800 0.508882 -0.316788 -0.347883 -0.239366 -0.233514 -0.239282 0.313916 0.274060 0.272965</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                               delimiter="|"
                               dictRef="x:label"
                               size="180">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="180">0.74387 1.22396 0.97535 1.00911 1.10180 0.91184 1.79147 1.79380 1.80151 0.22783 0.22772 0.22761 0.78328 0.81282 0.90500 0.71198 0.76491 0.94590 0.74387 1.22396 0.97536 1.00911 1.10223 0.91146 1.78412 1.80129 1.80135 0.22854 0.22697 0.22762 0.68804 0.91018 0.90298 0.58480 0.89169 0.94273 0.74386 1.22397 0.97505 1.01022 1.09260 0.91646 1.79217 1.79460 1.80002 0.22843 0.22807 0.22820 0.78436 0.81668 0.88042 0.78797 0.80984 0.96431 1.13259 0.85904 0.98838 0.85040 1.27666 1.08107 0.99918 0.38009 0.18406 0.34331 1.15973 0.83029 0.88810 0.74635 0.93744 1.16078 0.83218 -0.19597 0.25340 0.26496 1.15972 0.83030 0.88755 0.74646 0.93326 1.16333 0.83581 -0.17520 0.22486 0.26734 1.17434 0.81391 0.76737 0.36335 0.90695 0.88536 0.80344 -0.09426 0.05815 0.21905 1.17438 0.81393 0.77179 0.36212 0.87431 0.92302 0.78549 -0.04281 0.04757 0.21259 1.17439 0.81389 0.75675 0.61925 0.91009 0.97343 0.72212 0.13590 0.16706 0.19016 1.17436 0.81398 0.75761 0.41656 0.87554 0.92931 0.80022 -0.18865 -0.25923 0.23815 1.17438 0.81401 0.75640 0.56633 0.91358 0.95557 0.74757 -0.00070 0.16121 0.21714 1.17441 0.81400 0.75760 0.56511 0.95618 0.92003 0.72483 0.11532 0.04062 0.21650 1.17443 0.81413 0.75985 0.59737 0.86653 0.85401 0.81454 0.00852 0.09684 0.22131 1.17445 0.81411 0.76158 0.59735 0.83887 0.88423 0.80773 -0.04113 0.14463 0.22051 1.17477 0.81373 0.78772 0.61203 0.86794 0.84003 0.70097 0.09990 0.09628 0.18724 0.50435 0.18764 0.50870 0.21378 0.50723 0.21803</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl Cl Cl O N N C C C C C C C C C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">0.040222 0.043692 -0.077240 -0.094769 0.122743 0.126578 0.102348 0.077602 -0.463045 0.442138 -0.305489 -0.284592 -0.207529 -0.202332 -0.180610 0.308012 0.277525 0.274746</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.25307325e-01 8.01969601e-01 1.28372357e-03</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.8268 2.0384 0.0033</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1997</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-124.9300 -108.3650 -104.8546</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.5991 -0.0124 -0.0034</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.2135 4.3516 7.8619 -6.5991 -0.0124 -0.0034</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">8.0284 20.1223 0.0772 -31.5939 18.3236 0.0759 -22.7852 -2.5616 0.0344 0.0171</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6911.3439 -1126.3911 -108.8419 44.4553 -0.3167 87.1720 -0.0044 -0.1508 0.0059 -1321.2979 -1096.1876 -214.7076 -0.0763 -0.0699 54.2033</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">-1908.7320146</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.609E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.503E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-9.0804138,3.2352832,5.8451306,-4.9062701,-0.0091909,-0.002509</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H3Cl3N2O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3253073 0.8019696 0.0012837</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="3.93183693"
                        y3="-2.08120113"
                        z3="-0.00021793">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000010040 0.000051947 -0.000002737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000021861 -0.000087708 -0.000002749</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000372942 0.000501716 0.000068418</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000112129 0.000336139 0.000136031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000038641 -0.000237461 -0.000001826</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000192348 0.000204798 0.000000239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000024005 -0.000188069 -0.000012119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000089202 0.000234595 -0.000002049</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000127366 -0.000369475 0.000012402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000350583 0.000193569 0.000093813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000163897 0.000315185 -0.000004851</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000165069 0.000231564 0.000018628</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000028868 -0.000420558 0.000006003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000162140 0.000341806 0.000005214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000572912 -0.001144116 -0.000313669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000052083 -0.000019359 0.000000494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000005530 0.000021935 -0.000000935</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000076833 0.000033491 -0.000000306</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="4.53166371"
                        y3="1.14979914"
                        z3="-0.00040676"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-4.8864669"
                        y3="0.7320101"
                        z3="-0.00151802"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.80822834"
                        y3="-1.76276963"
                        z3="-0.00123494"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.33461167"
                        y3="-1.36586843"
                        z3="-0.00004046"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.8527915"
                        y3="1.4200462"
                        z3="-0.00016198"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.27782656"
                        y3="-0.46275588"
                        z3="0.00008472"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.542536"
                        y3="0.96057"
                        z3="0.00002904"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.06044158"
                        y3="-0.93310949"
                        z3="0.00024539"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.12156372"
                        y3="-0.00564648"
                        z3="0.00040535"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.54496923"
                        y3="1.88043127"
                        z3="0.00015883"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.85670949"
                        y3="1.40384153"
                        z3="0.00034948"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.56732888"
                        y3="-0.89499051"
                        z3="-0.00021456"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.83262943"
                        y3="0.53391031"
                        z3="-0.00028446"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.49812644"
                        y3="-0.57290692"
                        z3="0.00063653"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.2513371"
                        y3="-2.01010691"
                        z3="0.00027711"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.3225139"
                        y3="2.95080035"
                        z3="0.00011331"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.69826798"
                        y3="2.10084648"
                        z3="0.00047935"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.4680999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H3Cl3N2O/c10-7-8(11)14-6-3-4(9(12)15)1-2-5(6)13-7/h1-3H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,9,10,8,7,14,13,15,2,1,3,6,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,15.1/rA:18ClClClO1N2N2C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;s5;s6s7;s7;s9;s8;s10s11;s1s5;s2s6s13;s3s4s10;s9;s11;s12;/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-KIMIK2133</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000074714</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">48</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H3Cl3N2O)]</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="3.93184"
                        y3="-2.0812"
                        z3="-0.00022"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="4.53166"
                        y3="1.1498"
                        z3="-0.00041"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-4.88647"
                        y3="0.73201"
                        z3="-0.00152"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.80823"
                        y3="-1.76277"
                        z3="-0.00124"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.33461"
                        y3="-1.36587"
                        z3="-0.00004"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.85279"
                        y3="1.42005"
                        z3="-0.00016"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.27783"
                        y3="-0.46276"
                        z3="0.00009"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.54254"
                        y3="0.96057"
                        z3="0.00003"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.06044"
                        y3="-0.93311"
                        z3="0.00025"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.12156"
                        y3="-0.00565"
                        z3="0.00041"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.54497"
                        y3="1.88043"
                        z3="0.00016"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.85671"
                        y3="1.40384"
                        z3="0.00035"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.56733"
                        y3="-0.89499"
                        z3="-0.00022"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.83263"
                        y3="0.53391"
                        z3="-0.00028"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.49813"
                        y3="-0.57291"
                        z3="0.00064"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.25134"
                        y3="-2.01011"
                        z3="0.00028"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.32251"
                        y3="2.9508"
                        z3="0.00011"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.69827"
                        y3="2.10085"
                        z3="0.00048"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
               </bondArray>
               <formula concise="C 9 H 3 Cl 3 N 2 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.4680999999999</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/C9H3Cl3N2O/c10-7-8(11)14-6-3-4(9(12)15)1-2-5(6)13-7/h1-3H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,9,10,8,7,14,13,15,2,1,3,6,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,15.1/rA:18ClClClO1N2N2C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;s5;s6s7;s7;s9;s8;s10s11;s1s5;s2s6s13;s3s4s10;s9;s11;s12;/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-337.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=000074714-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000074714</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">35 35 35 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">3 3 3 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">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">0.001089 0.000243 0.010541 0.002283</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.381694e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1162.6658278894</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">180</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">408</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">180</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">65</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">65</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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="3.931837"
                                 y3="-2.081201"
                                 z3="-0.000218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="4.531664"
                                 y3="1.149799"
                                 z3="-0.000407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-4.886467"
                                 y3="0.73201"
                                 z3="-0.001518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.808228"
                                 y3="-1.76277"
                                 z3="-0.001235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.334612"
                                 y3="-1.365868"
                                 z3="-0.00004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.852792"
                                 y3="1.420046"
                                 z3="-0.000162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.277827"
                                 y3="-0.462756"
                                 z3="0.000085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.542536"
                                 y3="0.96057"
                                 z3="0.000029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.060442"
                                 y3="-0.933109"
                                 z3="0.000245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.121564"
                                 y3="-0.005646"
                                 z3="0.000405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.544969"
                                 y3="1.880431"
                                 z3="0.000159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.856709"
                                 y3="1.403842"
                                 z3="0.000349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.567329"
                                 y3="-0.894991"
                                 z3="-0.000215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.832629"
                                 y3="0.53391"
                                 z3="-0.000284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.498126"
                                 y3="-0.572907"
                                 z3="0.000637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.251337"
                                 y3="-2.010107"
                                 z3="0.000277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.322514"
                                 y3="2.9508"
                                 z3="0.000113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.698268"
                                 y3="2.100846"
                                 z3="0.000479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 3 Cl 3 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.4680999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H3Cl3N2O/c10-7-8(11)14-6-3-4(9(12)15)1-2-5(6)13-7/h1-3H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,9,10,8,7,14,13,15,2,1,3,6,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,15.1/rA:18ClClClO1N2N2C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;s5;s6s7;s7;s9;s8;s10s11;s1s5;s2s6s13;s3s4s10;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 3.286207 0.000000 9.256168 9.427393 0.000000 7.746613 8.833847 2.717817 0.000000 2.693934 4.068135 6.565281 5.158133 0.000000 4.071997 2.692469 6.774290 6.494418 2.833695 0.000000 3.996393 4.549227 5.300698 4.287876 1.390110 2.454681 0.000000 4.554090 3.993614 5.433812 5.132809 2.457580 1.388484 1.447732 0.000000 5.122594 5.967425 4.172660 2.870308 2.433837 3.744899 1.418519 2.481040 0.000000 6.399343 6.752814 2.861613 2.435636 3.714210 4.222334 2.442545 2.833902 1.409315 0.000000 5.977986 5.128940 4.490822 4.890989 3.751171 2.441559 2.483449 1.424364 2.860371 2.458239 0.000000 6.756685 6.393422 3.103352 3.719659 4.225615 3.709536 2.835566 2.439850 2.468883 1.434156 1.395636 0.000000 1.808031 2.835450 7.629299 6.434343 1.319589 2.422800 2.329946 2.746433 3.627971 4.772489 4.170056 4.985654 0.000000 2.836735 1.807219 7.721638 7.026786 2.419341 1.321105 2.742327 2.329499 4.160306 4.983488 3.636109 4.769347 1.453321 0.000000 7.581511 8.212505 1.905336 1.229610 4.897361 5.710008 3.777559 4.321863 2.464153 1.488861 3.839271 2.569394 6.074001 6.426780 0.000000 5.183662 6.590001 4.553392 2.568826 2.664991 4.626183 2.175463 3.470288 1.093785 2.185214 3.954142 3.467207 3.978152 4.811528 2.667134 0.000000 6.589426 5.177514 5.074712 5.862418 4.623818 2.659918 3.465945 2.170098 3.953389 3.460802 1.093241 2.178723 4.810541 3.974454 4.743524 5.047109 0.000000 7.838865 7.292216 2.581072 4.019893 5.318104 4.601699 3.928002 3.435555 3.447805 2.184009 2.164551 1.092720 6.058181 5.748575 2.790829 4.358158 2.523218 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H3Cl3N2O</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="-3.795208"
                                 y3="1.86368"
                                 z3="0.000077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-4.223939"
                                 y3="-1.39444"
                                 z3="-0.000112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="5.15909"
                                 y3="-0.480926"
                                 z3="-0.001223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.950882"
                                 y3="1.953568"
                                 z3="-0.00094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.163896"
                                 y3="1.286206"
                                 z3="0.000255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.534548"
                                 y3="-1.523143"
                                 z3="0.000133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.060989"
                                 y3="0.440038"
                                 z3="0.00038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.250325"
                                 y3="-0.995259"
                                 z3="0.000324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.250635"
                                 y3="0.98026"
                                 z3="0.00054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.359157"
                                 y3="0.110004"
                                 z3="0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.884143"
                                 y3="-1.856534"
                                 z3="0.000454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.168945"
                                 y3="-1.311483"
                                 z3="0.000644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.370087"
                                 y3="0.751023"
                                 z3="0.00008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.55972"
                                 y3="-0.689873"
                                 z3="0.000011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.703913"
                                 y3="0.749017"
                                 z3="0.000932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.38451"
                                 y3="2.065821"
                                 z3="0.000572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.718402"
                                 y3="-2.937139"
                                 z3="0.000408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.046065"
                                 y3="-1.963171"
                                 z3="0.000774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 3 Cl 3 N 2 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.4680999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H3Cl3N2O/c10-7-8(11)14-6-3-4(9(12)15)1-2-5(6)13-7/h1-3H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,11,9,10,8,7,14,13,15,2,1,3,6,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,15.1/rA:18ClClClO1N2N2C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;s5;s6s7;s7;s9;s8;s10s11;s1s5;s2s6s13;s3s4s10;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1533496 0.1783054 0.1544307</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= 5886 NPrTT= 29241 LenC2= 4947 LenP2D= 16187.</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= 180 RedAO= T EigKep= 4.93D-04 NBF= 180</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180</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= 165 166 166 166 166 MxSgAt= 18 MxSgA2= 18.</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">-1908.45144187195</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1907.87606205889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.575379813053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1908.37776508094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.501703022045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1908.68894589291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.311180811969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1908.69724876287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008302869965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1908.72928115810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032032395224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1908.73159711637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002315958277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1908.73182854628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000231429906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1908.73185555197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027005696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1908.73186319340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007641424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1908.73186522707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002033669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1908.73198845317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000123226101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1908.73198850750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1908.73198825520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000252302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1908.73198874873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000493529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1908.73198876632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1908.73198876700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1908.73198876709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1908.73198876713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1908.73198876716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1908.73198877</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.902499187174e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.835537159060e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.861640155229e+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=135773569.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      118594 IEndB=      118594 NGot=  4160749568 MDV=  4027940780</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4027940780 LenY=  4027907939</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=  16290 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=    18.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     19 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=111111111111111111</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= 4160749204 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=135660757.</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= 16290 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 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 0 Test12= 1.31D-14 1.75D-09 XBig12= 9.62D+02 2.32D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 54 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 1 Test12= 1.31D-14 1.75D-09 XBig12= 2.36D+02 3.42D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 2 Test12= 1.31D-14 1.75D-09 XBig12= 1.57D+00 2.90D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 3 Test12= 1.31D-14 1.75D-09 XBig12= 4.18D-03 7.36D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 4 Test12= 1.31D-14 1.75D-09 XBig12= 1.53D-06 1.51D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">22 vectors produced by pass 5 Test12= 1.31D-14 1.75D-09 XBig12= 1.97D-10 1.41D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.31D-14 1.75D-09 XBig12= 4.30D-14 4.04D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 7 Test12= 1.31D-14 1.75D-09 XBig12= 1.83D-16 1.81D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.86D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 295 with 57 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 162.15 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">295.812 -9.184 140.945 -0.013 0.003 49.695</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">603.885 -25.431 340.962 -0.014 -0.006 72.486</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">PT599.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jun  6 13:50:07 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-100.74074 -100.73882 -100.71719 -18.82647 -14.07082 -14.07056 -10.07168 -10.05140 -10.04960 -10.00723 -10.00579 -9.98579 -9.96874 -9.96538 -9.96067 -9.21955 -9.21763 -9.19598 -7.04560 -7.04373 -7.03210 -7.03042 -7.03009 -7.02854 -7.02047 -7.00951 -7.00788 -1.03159 -0.97308 -0.90630 -0.84939 -0.81804 -0.79877 -0.77901 -0.74228 -0.73223 -0.65800 -0.64168 -0.60966 -0.57435 -0.54788 -0.50376 -0.49743 -0.46623 -0.45488 -0.44499 -0.44021 -0.43321 -0.42382 -0.41693 -0.39581 -0.37741 -0.37295 -0.37291 -0.32157 -0.31605 -0.31201 -0.31046 -0.29371 -0.29332 -0.28026 -0.27482 -0.27183 -0.26847 -0.25876</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="115">-0.15953 -0.13130 -0.08977 -0.06511 -0.06098 -0.05411 -0.03298 -0.00203 0.07326 0.07494 0.10602 0.11242 0.11792 0.14262 0.16550 0.16828 0.18345 0.19990 0.21140 0.22572 0.23009 0.23596 0.25995 0.27315 0.27345 0.27932 0.28729 0.29151 0.29808 0.30346 0.32288 0.33786 0.34516 0.35765 0.35904 0.36769 0.37542 0.37934 0.39185 0.40841 0.41143 0.41656 0.42223 0.43080 0.47927 0.48087 0.48908 0.53160 0.54010 0.55544 0.57108 0.58443 0.59379 0.61569 0.62853 0.63447 0.63908 0.65194 0.65247 0.66792 0.67514 0.69126 0.70718 0.71250 0.73666 0.74754 0.76552 0.77997 0.78448 0.81501 0.85069 0.90099 0.91389 0.92730 0.95451 0.99448 1.00976 1.02993 1.07301 1.07828 1.09347 1.16154 1.20500 1.29420 1.36799 1.40669 1.46671 1.61816 5.82267 5.82531 5.86056 5.86132 5.86324 5.88553 5.90052 5.91735 5.91928 8.72102 8.78074 8.91285 22.20325 22.31662 22.43171 22.51608 22.53276 22.54871 22.59886 22.66615 22.71829 31.46378 31.50078 41.47066 217.61616 217.67730 217.83209</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl Cl Cl O N N C C C C C C C C C H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="18">0.040212 0.043697 -0.077257 -0.094782 0.122694 0.126554 0.102372 0.077639 -0.463019 0.442178 -0.305483 -0.284666 -0.207468 -0.202361 -0.180570 0.308008 0.277519 0.274732</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">Cl Cl Cl O N N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">0.040212 0.043697 -0.077257 -0.094782 0.122694 0.126554 0.102372 0.077639 -0.155010 0.442178 -0.027963 -0.009934 -0.207468 -0.202361 -0.180570</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.82649725e-01 -8.18030564e-01 1.28377389e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.95811774e+02 -9.18415339e+00 1.40945115e+02 -1.25379513e-02 3.35193488e-03 4.96947050e+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">-11.8848 -8.2232 -1.7554 -0.0027 -0.0024 -0.0023 27.9341 46.6805 84.9290</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="48">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="48">27.9144 46.6521 84.9141 115.1195 158.3003 181.9278 211.7782 240.7982 269.5704 322.4787 346.1430 376.5099 398.4914 435.0446 468.0576 496.5119 528.8686 537.4841 586.4720 605.0634 638.7383 654.2456 699.2736 763.9758 776.8727 807.7048 860.9457 939.2758 943.4240 967.7018 996.3211 1121.0590 1126.9112 1182.7950 1212.4044 1273.6167 1297.4116 1334.8062 1397.3430 1421.6485 1476.4304 1513.4328 1538.6975 1611.6727 1707.2833 3171.4125 3176.1267 3190.1716</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="48">18.9983 12.1261 7.8119 16.6332 9.2335 32.5418 19.8610 13.2021 7.1352 7.5312 15.2821 12.5885 14.3048 5.3427 12.3158 4.6301 6.2541 6.4728 9.5332 12.4345 9.5922 8.3862 5.0883 7.7307 4.5826 7.5778 1.5361 9.8207 1.4836 3.6607 1.3382 3.0839 2.0554 4.4964 2.0637 1.5741 5.5290 10.5630 4.6424 5.1648 4.2598 12.5441 7.2604 7.0888 12.9124 1.0891 1.0932 1.0973</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="48">0.0087 0.0155 0.0332 0.1299 0.1363 0.6346 0.5248 0.4510 0.3055 0.4614 1.0788 1.0514 1.3384 0.5958 1.5897 0.6725 1.0307 1.1017 1.9319 2.6821 2.3058 2.1149 1.4659 2.6585 1.6295 2.9127 0.6709 5.1048 0.7780 2.0197 0.7827 2.2835 1.5379 3.7062 1.7873 1.5044 5.4834 11.0885 5.3407 6.1502 5.4710 16.9284 10.1278 10.8487 22.1752 6.4540 6.4976 6.5799</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="48">0.0480 1.0867 0.0173 2.2353 2.3928 0.1606 0.0447 1.8593 0.0030 0.4611 2.7797 48.2294 13.8243 7.2581 19.3677 0.5467 0.0752 8.0154 66.0608 9.4556 8.4741 7.6849 14.2447 45.6921 0.0050 152.4359 36.0825 96.6670 21.3066 81.7555 0.0230 411.0572 78.1127 39.6919 32.0618 33.8859 131.2038 22.6461 50.9060 8.3644 6.2323 38.9350 40.0318 45.7266 247.0873 1.5134 2.1314 1.3067</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="18">17 17 17 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1</array>
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               <property>
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   </module>
</module>
