<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000116900</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Aug-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="0.5752"
                        y3="2.7261"
                        z3="-0.4731"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="0.5771"
                        y3="-2.7250"
                        z3="-0.4737"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-3.9187"
                        y3="-0.0011"
                        z3="0.6682"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.4701"
                        y3="-0.0007"
                        z3="1.3066"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.4533"
                        y3="0.0004"
                        z3="-0.4419"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.2230"
                        y3="1.2082"
                        z3="-0.2698"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.2222"
                        y3="-1.2078"
                        z3="-0.2703"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.9059"
                        y3="0.0008"
                        z3="-0.8099"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.5750"
                        y3="1.2077"
                        z3="0.0737"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.5741"
                        y3="-1.2083"
                        z3="0.0729"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.2505"
                        y3="-0.0006"
                        z3="0.2450"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.7818"
                        y3="0.0002"
                        z3="0.3724"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.1544"
                        y3="0.8544"
                        z3="-1.4510"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.1546"
                        y3="-0.8519"
                        z3="-1.4519"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.1044"
                        y3="2.1487"
                        z3="0.2082"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.1030"
                        y3="-2.1497"
                        z3="0.2071"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
               </bondArray>
               <formula concise="C 8 H 4 Cl 3 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.4512999999999</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/C8H4Cl3N/c9-5-3-7(10)6(1-2-12)8(11)4-5/h3-4H,1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,12,9,10,11,5,6,7,3,1,2,4/E:(3,4)(7,8)(10,11)/CRV:2.2,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:16ClClClN1C3C3C3CC3C3C3C2HHHH/rB:;;;;s1s5;s2s5;s5;s6;s7;s3s9s10;s4s8;s8;s8;s9;s10;/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-9387.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=000116900.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000116900</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">35 35 35 14 12 12 12 12 12 12 12 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">34.9688527 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">3 3 3 2 0 0 0 0 0 0 0 0 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">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="16">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="16">1 2 3 4 5 5 5 6 7 8 8 8 9 9 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="16">6 7 11 12 6 7 8 9 10 12 13 14 11 15 11 16</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="16">1.727 1.7269 1.721 1.1604 1.3949 1.3948 1.4985 1.395 1.3948 1.4714 1.0961 1.096 1.3949 1.088 1.3949 1.0881</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="16">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="24">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">6 6 7 1 1 5 2 2 5 5 5 5 12 12 13 6 6 11 7 7 11 3 3 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="24">7 8 8 5 9 9 5 10 10 12 13 14 13 14 14 11 15 15 11 16 16 9 10 10</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="24">120.0025 120.0035 119.994 121.4948 118.5069 119.9983 121.4921 118.5087 119.9992 112.3165 111.3228 111.3232 109.593 109.5903 102.2303 119.9945 120.1132 119.8923 120.0038 120.1182 119.8779 119.9907 120.0077 120.0016</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A25 A26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9173</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.847</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">7 7 8 8 6 6 8 8 6 6 6 7 7 7 1 1 5 5 2 2 5 5 6 6 15 15 7 7 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="30">6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="30">1 9 1 9 2 10 2 10 12 13 14 12 13 14 11 15 11 15 11 16 11 16 3 10 3 10 3 9 3 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="30">-179.9796 -0.0115 0.0773 -179.9547 -179.9996 0.0242 -0.0564 179.9673 89.9963 -33.3259 -146.6849 -89.9469 146.731 33.372 179.9668 -0.0182 -0.0023 -179.9872 -180.0 0.0137 -0.023 179.9907 -179.9763 0.0034 0.0087 179.9884 179.9889 0.0092 -0.0247 179.9956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">82</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">100</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">16</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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= 4278 NPrTT= 20764 LenC2= 3805 LenP2D= 12578.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 152 RedAO= T EigKep= 4.47D-04 NBF= 152</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 7 out of a maximum of 82</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="42">0.00786 0.01578 0.02153 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02162 0.05343 0.06656 0.07457 0.08751 0.13818 0.15995 0.16000 0.16110 0.16290 0.22889 0.23519 0.24316 0.25000 0.25000 0.25003 0.25107 0.27784 0.32046 0.32834 0.33238 0.34132 0.34430 0.35036 0.35066 0.35680 0.42416 0.42944 0.46334 0.46482 0.46483 0.48417 1.15243</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.02348719D-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">0.00126488 0.00000202 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000138 0.00000020 0.00000020</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="72">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="72">3.44347 3.44346 3.42997 2.25381 2.67919 2.67921 2.88054 2.65965 2.65965 2.79393 2.08635 2.08632 2.65856 2.06291 2.65857 2.06291 2.01611 2.13349 2.13358 2.08256 2.04420 2.15642 2.08260 2.04417 2.15641 1.95997 1.91948 1.91957 1.88863 1.88904 1.88525 2.05275 2.11185 2.11859 2.05275 2.11184 2.11860 2.07564 2.07563 2.13192 3.14065 3.14597 3.13006 -0.00663 -0.00869 3.13780 -3.13025 0.00662 0.00851 -3.13781 1.56802 -0.53620 -2.61037 -1.57055 2.60842 0.53425 -3.13425 0.00577 0.00254 -3.14063 3.13444 -0.00560 -0.00252 3.14063 -3.14070 0.00207 0.00247 -3.13795 3.14069 -0.00208 -0.00247 3.13795</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="72">-0.00058 -0.00057 -0.00066 -0.00038 0.00007 0.00006 -0.00019 0.00028 0.00029 -0.00026 0.00028 0.00027 0.00031 0.00017 0.00031 0.00017 0.00033 -0.00016 -0.00017 0.00012 0.00011 -0.00023 0.00013 0.00011 -0.00023 0.00002 0.00010 0.00012 0.00001 -0.00006 -0.00022 0.00019 -0.00007 -0.00012 0.00019 -0.00007 -0.00013 0.00012 0.00012 -0.00024 0.00018 -0.00008 -0.00001 0.00000 0.00002 0.00004 0.00002 0.00000 -0.00001 -0.00004 0.00001 -0.00009 0.00004 0.00004 -0.00006 0.00007 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="72">-0.00121 -0.00121 -0.00070 0.00093 0.00054 0.00054 0.00073 0.00042 0.00042 -0.00015 0.00067 0.00068 0.00047 0.00054 0.00047 0.00054 0.00077 -0.00037 -0.00040 0.00014 0.00066 -0.00081 0.00012 0.00068 -0.00080 0.00029 -0.00035 -0.00036 -0.00027 -0.00035 0.00108 0.00081 -0.00053 -0.00028 0.00081 -0.00052 -0.00028 0.00039 0.00039 -0.00078 0.00150 -0.00223 -0.00066 -0.00035 0.00023 0.00054 0.00064 0.00035 -0.00025 -0.00054 -0.00029 0.00010 -0.00079 0.00066 0.00105 0.00016 0.00046 0.00027 0.00016 -0.00003 -0.00044 -0.00027 -0.00015 0.00002 -0.00026 0.00006 -0.00006 0.00025 0.00025 -0.00006 0.00009 -0.00023</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="72">-0.00301 -0.00300 -0.00340 -0.00140 -0.00047 -0.00048 -0.00118 0.00013 0.00013 -0.00061 0.00004 0.00003 0.00008 -0.00001 0.00008 -0.00001 0.00154 -0.00078 -0.00077 0.00098 0.00026 -0.00124 0.00100 0.00024 -0.00124 0.00016 0.00117 0.00111 0.00070 0.00051 -0.00384 0.00094 -0.00015 -0.00079 0.00095 -0.00015 -0.00081 0.00047 0.00048 -0.00096 0.00095 0.00103 0.00006 0.00037 0.00084 0.00115 0.00008 -0.00036 -0.00070 -0.00114 -0.00045 -0.00225 0.00108 0.00038 -0.00142 0.00190 0.00009 -0.00012 -0.00021 -0.00042 -0.00023 0.00002 0.00021 0.00046 -0.00041 0.00002 -0.00021 0.00023 0.00041 -0.00002 0.00016 -0.00027</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="72">-0.00422 -0.00421 -0.00410 -0.00047 0.00007 0.00005 -0.00046 0.00055 0.00055 -0.00076 0.00071 0.00071 0.00055 0.00053 0.00055 0.00053 0.00232 -0.00115 -0.00117 0.00112 0.00092 -0.00204 0.00112 0.00092 -0.00205 0.00046 0.00082 0.00076 0.00043 0.00016 -0.00277 0.00175 -0.00068 -0.00108 0.00176 -0.00067 -0.00109 0.00086 0.00087 -0.00174 0.00245 -0.00121 -0.00060 0.00001 0.00107 0.00168 0.00072 -0.00002 -0.00095 -0.00169 -0.00073 -0.00214 0.00029 0.00104 -0.00037 0.00206 0.00055 0.00015 -0.00005 -0.00045 -0.00066 -0.00025 0.00006 0.00047 -0.00067 0.00008 -0.00027 0.00047 0.00066 -0.00008 0.00025 -0.00049</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="72">3.43925 3.43925 3.42587 2.25333 2.67926 2.67926 2.88008 2.66020 2.66021 2.79316 2.08706 2.08703 2.65911 2.06344 2.65912 2.06345 2.01842 2.13234 2.13242 2.08368 2.04512 2.15438 2.08372 2.04509 2.15436 1.96043 1.92030 1.92033 1.88906 1.88920 1.88249 2.05450 2.11117 2.11751 2.05451 2.11117 2.11751 2.07650 2.07650 2.13018 3.14310 3.14476 3.12946 -0.00661 -0.00763 3.13949 -3.12953 0.00660 0.00756 -3.13950 1.56729 -0.53834 -2.61008 -1.56951 2.60805 0.53631 -3.13370 0.00592 0.00249 -3.14107 3.13377 -0.00585 -0.00247 3.14110 -3.14136 0.00215 0.00220 -3.13747 3.14135 -0.00216 -0.00222 3.13746</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">0.000664 0.000189 0.003925 0.001266</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">-7.677728e-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="16">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="16">1 2 3 4 5 5 5 6 7 8 8 8 9 9 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="16">6 7 11 12 6 7 8 9 10 12 13 14 11 15 11 16</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="16">1.8222 1.8222 1.8151 1.1927 1.4178 1.4178 1.5243 1.4074 1.4074 1.4785 1.104 1.104 1.4069 1.0916 1.4069 1.0916</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="16">-DE/DX =   -0.0006|-DE/DX =   -0.0006|-DE/DX =   -0.0007|-DE/DX =   -0.0004|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =    0.0003|-DE/DX =   -0.0003|-DE/DX =    0.0003|-DE/DX =    0.0003|-DE/DX =    0.0003|-DE/DX =    0.0002|-DE/DX =    0.0003|-DE/DX =    0.0002</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">6 6 7 1 1 5 2 2 5 5 5 5 12 12 13 6 6 11 7 7 11 3 3 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="24">7 8 8 5 9 9 5 10 10 12 13 14 13 14 14 11 15 15 11 16 16 9 10 10</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="24">115.5144 122.2401 122.2452 119.3219 117.1238 123.5537 119.324 117.1222 123.5533 112.2982 109.9782 109.9833 108.2106 108.234 108.017 117.6137 121.0 121.3863 117.6138 120.9995 121.3866 118.9252 118.9249 122.1499</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A25</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">2</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9458</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0002</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">7 7 8 8 6 6 8 8 6 6 6 7 7 7 1 1 5 5 2 2 5 5 6 6 15 15 7 7 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="29">6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="29">1 9 1 9 2 10 2 10 12 13 14 12 13 14 11 15 11 15 11 16 11 16 3 10 3 10 3 9 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="29">179.3395 -0.3796 -0.4981 179.7829 -179.3499 0.3791 0.4876 -179.7834 89.8409 -30.7218 -149.5632 -89.9858 149.4515 30.6102 -179.5794 0.3306 0.1454 -179.9446 179.5901 -0.3209 -0.1445 179.9446 -179.9486 0.1186 0.1418 -179.791 179.9482 -0.119 -0.1413</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.5752"
                                 y3="2.7261"
                                 z3="-0.4731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="0.5771"
                                 y3="-2.7250"
                                 z3="-0.4737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-3.9187"
                                 y3="-0.0011"
                                 z3="0.6682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.4701"
                                 y3="-0.0007"
                                 z3="1.3066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.4533"
                                 y3="0.0004"
                                 z3="-0.4419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.2230"
                                 y3="1.2082"
                                 z3="-0.2698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.2222"
                                 y3="-1.2078"
                                 z3="-0.2703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.9059"
                                 y3="0.0008"
                                 z3="-0.8099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.5750"
                                 y3="1.2077"
                                 z3="0.0737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.5741"
                                 y3="-1.2083"
                                 z3="0.0729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.2505"
                                 y3="-0.0006"
                                 z3="0.2450">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.7818"
                                 y3="0.0002"
                                 z3="0.3724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.1544"
                                 y3="0.8544"
                                 z3="-1.4510">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.1546"
                                 y3="-0.8519"
                                 z3="-1.4519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.1044"
                                 y3="2.1487"
                                 z3="0.2082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.1030"
                                 y3="-2.1497"
                                 z3="0.2071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 4 Cl 3 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.4512999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H4Cl3N/c9-5-3-7(10)6(1-2-12)8(11)4-5/h3-4H,1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,12,9,10,11,5,6,7,3,1,2,4/E:(3,4)(7,8)(10,11)/CRV:2.2,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:16ClClClN1C3C3C3CC3C3C3C2HHHH/rB:;;;;s1s5;s2s5;s5;s6;s7;s3s9s10;s4s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="152">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="152">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="152">0.74383 1.22402 0.97474 1.00919 1.09289 0.92468 1.79956 1.78696 1.80204 0.22695 0.22796 0.22729 0.88962 0.72994 0.91527 0.85010 0.60155 0.94037 0.74383 1.22402 0.97474 1.00919 1.09289 0.92467 1.79955 1.78698 1.80204 0.22695 0.22796 0.22729 0.88947 0.73013 0.91527 0.84979 0.60175 0.94035 0.74382 1.22403 0.97449 1.00977 1.09135 0.92260 1.78367 1.80384 1.80119 0.22822 0.22666 0.22749 0.68813 0.94373 0.90324 0.52993 0.94314 0.92714 1.16038 0.82964 0.95076 0.72722 0.91327 0.83065 0.99406 0.18727 0.20627 0.17631 1.17427 0.81394 0.75221 0.28406 0.89231 0.90508 0.83035 -0.11023 -0.42321 0.16055 1.17433 0.81386 0.74454 0.68334 0.92351 0.83752 0.84783 0.09924 -0.03698 0.25052 1.17433 0.81386 0.74455 0.68314 0.92350 0.83770 0.84787 0.09903 -0.03693 0.25051 1.17412 0.81421 0.71990 0.70504 0.86684 0.99014 0.88532 0.06144 0.25051 0.14291 1.17431 0.81402 0.75022 0.49464 0.90208 0.94198 0.80025 0.01454 0.11396 0.19429 1.17431 0.81402 0.75020 0.49462 0.90210 0.94200 0.80028 0.01423 0.11416 0.19424 1.17435 0.81401 0.75227 0.61720 0.80915 0.96421 0.83151 -0.05226 0.01584 0.22957 1.17461 0.81384 0.78228 0.29624 0.84852 0.79244 0.89588 0.16826 0.21150 0.13899 0.50469 0.21295 0.50474 0.21282 0.51023 0.20914 0.51020 0.20922</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-99.7413 -86.4670 -91.7503</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0054 -10.6197 0.0019</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.0885 6.1859 0.9026 0.0054 -10.6197 0.0019</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">14.0993 -0.0096 0.7273 11.3921 0.0298 -32.0541 13.2173 0.0044 4.0271 0.0010</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2673.9138 -1381.3928 -282.2592 0.0379 -51.6562 0.0146 -0.0074 48.1700 -0.0009 -615.1268 -497.7303 -285.6423 0.0314 15.9927 0.0130</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="0.594065"
                                 y3="2.801637"
                                 z3="-0.466646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="0.594778"
                                 y3="-2.8013"
                                 z3="-0.468709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
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                                 x3="-4.034549"
                                 y3="-0.000873"
                                 z3="0.684597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.556233"
                                 y3="0.000425"
                                 z3="1.305723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.48225"
                                 y3="0.000168"
                                 z3="-0.45746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.250268"
                                 y3="1.199138"
                                 z3="-0.267844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.249911"
                                 y3="-1.199151"
                                 z3="-0.268612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.959003"
                                 y3="0.00058"
                                 z3="-0.835269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.61451"
                                 y3="1.231035"
                                 z3="0.076652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.614142"
                                 y3="-1.231669"
                                 z3="0.075874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.274368"
                                 y3="-0.000467"
                                 z3="0.241644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.841522"
                                 y3="0.002088"
                                 z3="0.35093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.193223"
                                 y3="0.893618"
                                 z3="-1.440703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.194091"
                                 y3="-0.892949"
                                 z3="-1.439606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.138285"
                                 y3="2.179255"
                                 z3="0.211658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.137632"
                                 y3="-2.180136"
                                 z3="0.21027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 4 Cl 3 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.4512999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H4Cl3N/c9-5-3-7(10)6(1-2-12)8(11)4-5/h3-4H,1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,12,9,10,11,5,6,7,3,1,2,4/E:(3,4)(7,8)(10,11)/CRV:2.2,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:16ClClClN1C3C3C3CC3C3C3C2HHHH/rB:;;;;s1s5;s2s5;s5;s6;s7;s3s9s10;s4s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="136">0.000000 5.602938 0.000000 5.532043 5.532014 0.000000 4.445506 4.446177 7.616152 0.000000 2.803715 2.803750 4.658945 3.543754 0.000000 1.822203 4.093649 4.082640 4.289811 1.417768 0.000000 4.093632 1.822203 4.082641 4.290017 1.417776 2.398289 0.000000 3.137652 3.137835 6.183256 2.671141 1.524316 2.576702 2.576773 0.000000 2.764014 4.630129 2.782765 5.455419 2.489319 1.407427 2.808405 3.887880 0.000000 4.630127 2.763990 2.782763 5.455582 2.489323 2.808402 1.407428 3.887929 2.462704 0.000000 4.072023 4.072011 1.815060 5.926903 2.843886 2.407408 2.407412 4.368201 1.406851 1.406854 0.000000 3.681979 3.684922 6.884163 1.192663 2.493926 3.372681 3.373984 1.478483 4.630525 4.631497 5.117058 0.000000 2.673318 4.141523 6.640945 3.193501 2.166206 2.727561 3.423796 1.104049 4.112791 4.616588 4.856856 2.103585 0.000000 4.142065 2.672498 6.641083 3.192237 2.166257 3.424142 2.727294 1.104030 4.616902 4.112670 4.856980 2.103872 1.786567 0.000000 2.883261 5.721754 2.927874 6.194499 3.473232 2.180633 3.900031 4.757147 1.091645 3.453632 2.184172 5.436721 4.810938 5.561887 0.000000 5.721752 2.883214 2.927877 6.194753 3.473236 3.900029 2.180630 4.757215 3.453635 1.091646 2.184179 5.438185 5.561472 4.810693 4.359391 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7226657 0.4508768 0.3001956</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= 143 143 143 143 143 MxSgAt= 16 MxSgA2= 16.</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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= 4278 NPrTT= 20764 LenC2= 3782 LenP2D= 12442.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 152 RedAO= T EigKep= 5.68D-04 NBF= 152</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 144 144 144 144 144 MxSgAt= 16 MxSgA2= 16.</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">-1741.18066841178</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.19954789389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018879482111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.32506184005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125513946155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1740.79140027968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.533661560371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.33001331414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.538613034458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.39763151162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067618197486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.39782580665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000194295029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.39791735265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000091545997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.39793238268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015030035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.39796303435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030651664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.39796327174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000237389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.39796305768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000214055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.39796330593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000248246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.39796331996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.39796332023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.39796332023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.39796332025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-1741.39796332</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.736580689533e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.923959738268e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.543425970960e+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=69491436.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       89718 IEndB=       89718 NGot=   939524096 MDV=   871823373</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   871823373 LenY=   871799828</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  11628 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-9.41281482e-01 6.07571880e-04 -1.16251109e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="16">17 17 17 7 6 6 6 6 6 6 6 6 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018338145 0.034362888 -0.004231674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018383820 -0.034403035 -0.004249762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040168397 -0.000031639 0.010222538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042493337 -0.000041080 0.058147059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023164029 0.000092860 -0.007518727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024372922 -0.024467778 0.006098931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024342356 0.024418076 0.006087702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013850030 0.000096861 -0.007631882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009193188 0.014693396 0.002304570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009392862 -0.014747188 0.002383890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031953632 0.000033970 -0.008043625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039203162 0.000030718 -0.057952813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000999925 0.009259411 0.001772291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001022839 -0.009324614 0.001712837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001781465 0.003677180 0.000458084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001751405 -0.003650025 0.000440582</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.058147059</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020458736</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">-1741.41065261975</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.41421013059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003557510840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.41426135500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051224414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.41427077477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009419763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.41427923797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008463203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.41435029008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071052113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.41435043067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000140590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.41435013529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000295388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.41435050791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000372619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.41435054559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.41435054580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.41435054595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.41435054593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1741.41435055</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.735693890791e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.880241709461e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.522104695969e+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=69491436.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       89718 IEndB=       89718 NGot=   939524096 MDV=   871823373</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   871823373 LenY=   871799828</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  11628 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="152">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152</array>
                     <array dataType="xsd:string" dictRef="x:label" size="152">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="152">-100.737889 -100.737889 -100.732935 -14.025566 -10.010917 -10.010902 -10.007876 -9.980817 -9.974222 -9.962189 -9.960221 -9.960205 -9.216797 -9.216784 -9.211834 -7.042723 -7.042722 -7.037901 -7.028783 -7.028783 -7.028326 -7.028325 -7.023762 -7.023298 -0.870085 -0.847443 -0.824525 -0.823683 -0.771750 -0.753862 -0.707876 -0.680777 -0.587997 -0.577419 -0.507648 -0.494590 -0.480694 -0.445957 -0.429946 -0.428073 -0.420399 -0.400032 -0.381487 -0.370827 -0.345622 -0.341360 -0.311969 -0.311208 -0.304451 -0.300557 -0.298898 -0.293168 -0.291644 -0.255866 -0.253472 -0.088415 -0.087541 -0.081756 -0.027786 -0.023372 -0.018768 -0.013882 0.043586 0.064637 0.107874 0.113172 0.136098 0.140214 0.147309 0.148716 0.169903 0.171135 0.236756 0.242132 0.244332 0.259626 0.275595 0.298784 0.302217 0.307756 0.318524 0.319741 0.322601 0.346224 0.353014 0.369130 0.385040 0.389556 0.403124 0.418178 0.434211 0.453863 0.456753 0.473920 0.490229 0.504878 0.519798 0.535950 0.567525 0.601707 0.601900 0.617085 0.624077 0.653418 0.665456 0.690724 0.696273 0.718112 0.723627 0.741869 0.749518 0.774060 0.839742 0.863054 0.887439 0.912530 0.934357 0.967807 0.986088 1.012032 1.066747 1.092652 1.140440 1.142767 1.231616 1.280770 1.300603 1.359505 5.842041 5.852334 5.857028 5.872855 5.873048 5.878194 5.886355 5.901583 5.902619 8.723447 8.839137 8.840769 22.206892 22.463861 22.488476 22.519263 22.593087 22.622527 22.627021 22.738923 31.470816 217.612790 217.751685 217.754074</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="152">137.016817 137.016850 137.016879 22.047918 15.954912 15.956536 15.956508 15.955132 15.956217 15.950118 15.952919 15.954572 21.398323 21.398275 21.398235 20.479099 20.479113 20.478850 20.497739 20.497743 20.497819 20.497824 20.497848 20.497996 1.782090 2.201642 2.545979 2.465894 2.732795 1.861677 2.109143 1.945630 1.839477 1.882288 1.397650 1.291257 1.329355 2.097968 1.593493 1.544858 1.342798 1.168099 1.955270 1.784359 1.748083 1.786905 1.995689 1.988919 2.054630 1.912984 1.906124 2.375895 2.266158 1.784413 1.801182 1.699876 1.587761 2.740064 2.398497 2.761404 1.740069 2.266326 1.866200 1.490402 1.475298 1.542616 1.619883 1.209945 1.446355 1.032309 1.106095 1.324292 1.368522 1.468990 1.241681 1.664116 1.396935 1.322620 1.821473 1.492786 1.707683 2.106027 1.681871 1.923393 2.239748 2.261043 1.785083 1.832349 1.717465 1.845422 1.607734 1.828128 2.086492 2.202554 2.339022 2.527752 1.843758 3.598508 2.141879 2.445237 2.697628 2.973695 2.526972 2.746391 3.086442 3.059941 3.026392 2.921547 3.007004 2.773059 2.737409 3.467605 3.051942 2.794078 3.064017 3.011783 3.742710 3.262383 3.169609 3.001218 3.312771 2.732568 3.635478 3.609282 2.978537 3.696747 2.901827 3.460653 16.517814 16.514539 16.515231 16.580353 16.529845 16.569420 16.562103 16.521187 16.508181 34.818450 34.902078 34.903475 57.409020 57.410013 57.410365 57.407250 57.393712 57.396483 57.390005 57.385981 80.061539 561.849513 562.005099 562.004995</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.735693890791D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT607.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-28T21:11:57.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">Cl Cl Cl N C C C C C C C C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">0.033043 0.033142 0.027542 0.024179 0.720668 -0.337724 -0.337574 -0.610427 -0.200287 -0.200159 -0.155843 -0.122556 0.282359 0.282433 0.280628 0.280576</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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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2   Cl 1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3   Cl 1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="152">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="152">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="152">0.74385 1.22400 0.97498 1.00969 1.09301 0.93194 1.79901 1.78599 1.80219 0.22736 0.22852 0.22760 0.87809 0.71122 0.91343 0.87144 0.63616 0.96007 0.74385 1.22400 0.97498 1.00969 1.09301 0.93195 1.79901 1.78600 1.80219 0.22736 0.22852 0.22760 0.87804 0.71130 0.91340 0.87139 0.63632 0.96002 0.74384 1.22400 0.97479 1.01013 1.09264 0.92712 1.78239 1.80361 1.80126 0.22882 0.22699 0.22778 0.66520 0.93697 0.90049 0.56482 0.96093 0.94514 1.16046 0.82960 0.95658 0.75131 0.90332 0.82528 0.97340 0.19747 0.21749 0.18382 1.17434 0.81398 0.75240 0.33084 0.88664 0.88689 0.82037 -0.10648 -0.38246 0.17252 1.17449 0.81386 0.74460 0.72312 0.90297 0.79618 0.83500 0.06468 -0.03433 0.24680 1.17449 0.81386 0.74460 0.72314 0.90293 0.79624 0.83497 0.06473 -0.03433 0.24683 1.17417 0.81422 0.72198 0.70601 0.84817 0.98844 0.88057 0.05547 0.25468 0.13243 1.17434 0.81406 0.75223 0.51029 0.89277 0.94173 0.79642 0.02763 0.10961 0.19708 1.17434 0.81406 0.75223 0.51029 0.89275 0.94176 0.79642 0.02756 0.10968 0.19706 1.17449 0.81400 0.75081 0.65598 0.76839 0.95053 0.81806 -0.03114 -0.04200 0.23084 1.17466 0.81388 0.78636 0.31286 0.83868 0.78028 0.88331 0.16500 0.21750 0.13315 0.50026 0.21911 0.50025 0.21900 0.50549 0.20481 0.50549 0.20481</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">Cl Cl Cl N C C C C C C C C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.018529 -0.018595 -0.016940 0.001272 0.650939 -0.267364 -0.267451 -0.576155 -0.216172 -0.216143 -0.089972 -0.105669 0.280630 0.280752 0.289697 0.289701</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">-9.42078184e-01 -9.24761355e-05 -1.14136989e+00</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">-2.3945 -0.0002 -2.9011</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7616</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-100.8134 -87.5588 -92.4347</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0026 -10.5491 -0.0012</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.2111 6.0435 1.1676 -0.0026 -10.5491 -0.0012</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">17.6032 -0.0207 1.2306 10.1248 -0.0105 -33.2730 14.3789 -0.0017 4.5271 -0.0093</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2837.3340 -1456.6659 -286.1951 -0.2905 -48.3703 -0.2163 -0.2169 56.5543 -0.2415 -644.8189 -522.2802 -299.3108 -0.0747 16.9555 -0.0831</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">-1741.4143505</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.904E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.027E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-5.3612718,4.4931889,0.8680829,-0.0019218,-7.8429967,-0.0008911</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H4Cl3N1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.9420782 -0.0000925 -1.1413699</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="0.59406524"
                        y3="2.80163743"
                        z3="-0.46664614">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000268774 -0.000507681 0.000068587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000266744 0.000500870 0.000073171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000646620 0.000000550 -0.000151171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000232541 0.000089926 -0.000296516</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000283025 -0.000005406 -0.000031481</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000769729 0.000955338 -0.000185253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000778750 -0.000946926 -0.000200022</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000305203 0.000126555 0.000881469</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000187562 -0.000207494 -0.000035975</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000186240 0.000211059 -0.000035560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.001374167 -0.000003059 0.000318473</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000094171 -0.000201724 0.000085534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000117378 0.000105556 -0.000301643</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000153347 -0.000118043 -0.000254772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000101421 0.000132849 0.000032751</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000101921 -0.000132370 0.000032408</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="0.59477836"
                        y3="-2.80130024"
                        z3="-0.46870907"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-4.03454879"
                        y3="-0.00087334"
                        z3="0.68459677"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.55623302"
                        y3="0.00042522"
                        z3="1.30572328"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.48224974"
                        y3="0.00016849"
                        z3="-0.45746015"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.2502682"
                        y3="1.19913821"
                        z3="-0.2678436"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.24991111"
                        y3="-1.1991508"
                        z3="-0.26861169"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.95900311"
                        y3="0.00058034"
                        z3="-0.83526914"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.61451"
                        y3="1.2310346"
                        z3="0.07665242"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.61414249"
                        y3="-1.23166949"
                        z3="0.07587353"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.27436838"
                        y3="-0.00046683"
                        z3="0.24164378"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.84152222"
                        y3="0.00208776"
                        z3="0.35093025"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.19322292"
                        y3="0.8936177"
                        z3="-1.4407032"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.19409102"
                        y3="-0.89294864"
                        z3="-1.43960587"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.13828487"
                        y3="2.1792553"
                        z3="0.21165849"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.13763179"
                        y3="-2.1801357"
                        z3="0.21027035"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.4512999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H4Cl3N/c9-5-3-7(10)6(1-2-12)8(11)4-5/h3-4H,1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,12,9,10,11,5,6,7,3,1,2,4/E:(3,4)(7,8)(10,11)/CRV:2.2,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:16ClClClN1C3C3C3CC3C3C3C2HHHH/rB:;;;;s1s5;s2s5;s5;s6;s7;s3s9s10;s4s8;s8;s8;s9;s10;/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-KIMIK2119</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000116900</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Aug-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">42</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H4Cl3N)]</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="0.59407"
                        y3="2.80164"
                        z3="-0.46665"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="0.59478"
                        y3="-2.8013"
                        z3="-0.46871"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-4.03455"
                        y3="-0.00087"
                        z3="0.6846"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.55623"
                        y3="0.00043"
                        z3="1.30572"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.48225"
                        y3="0.00017"
                        z3="-0.45746"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.25027"
                        y3="1.19914"
                        z3="-0.26784"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.24991"
                        y3="-1.19915"
                        z3="-0.26861"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.9590"
                        y3="0.00058"
                        z3="-0.83527"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.61451"
                        y3="1.23104"
                        z3="0.07665"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.61414"
                        y3="-1.23167"
                        z3="0.07587"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.27437"
                        y3="-0.00047"
                        z3="0.24164"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.84152"
                        y3="0.00209"
                        z3="0.35093"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.19322"
                        y3="0.89362"
                        z3="-1.4407"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.19409"
                        y3="-0.89295"
                        z3="-1.43961"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.13829"
                        y3="2.17925"
                        z3="0.21166"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.13763"
                        y3="-2.18014"
                        z3="0.21027"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
               </bondArray>
               <formula concise="C 8 H 4 Cl 3 N 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.4512999999999</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/C8H4Cl3N/c9-5-3-7(10)6(1-2-12)8(11)4-5/h3-4H,1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,12,9,10,11,5,6,7,3,1,2,4/E:(3,4)(7,8)(10,11)/CRV:2.2,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:16ClClClN1C3C3C3CC3C3C3C2HHHH/rB:;;;;s1s5;s2s5;s5;s6;s7;s3s9s10;s4s8;s8;s8;s9;s10;/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-1183.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=000116900-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=21GB</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">000116900</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">35 35 35 14 12 12 12 12 12 12 12 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">34.9688527 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">3 3 3 2 0 0 0 0 0 0 0 0 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">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">0.001354 0.000409 0.007505 0.002318</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.919144e-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">881.0288222083</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">152</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">340</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">152</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">55</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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="0.594065"
                                 y3="2.801637"
                                 z3="-0.466646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="0.594778"
                                 y3="-2.8013"
                                 z3="-0.468709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-4.034549"
                                 y3="-0.000873"
                                 z3="0.684597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.556233"
                                 y3="0.000425"
                                 z3="1.305723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.48225"
                                 y3="0.000168"
                                 z3="-0.45746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.250268"
                                 y3="1.199138"
                                 z3="-0.267844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.249911"
                                 y3="-1.199151"
                                 z3="-0.268612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.959003"
                                 y3="0.00058"
                                 z3="-0.835269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.61451"
                                 y3="1.231035"
                                 z3="0.076652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.614142"
                                 y3="-1.231669"
                                 z3="0.075874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.274368"
                                 y3="-0.000467"
                                 z3="0.241644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.841522"
                                 y3="0.002088"
                                 z3="0.35093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.193223"
                                 y3="0.893618"
                                 z3="-1.440703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.194091"
                                 y3="-0.892949"
                                 z3="-1.439606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.138285"
                                 y3="2.179255"
                                 z3="0.211658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.137632"
                                 y3="-2.180136"
                                 z3="0.21027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 4 Cl 3 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.4512999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H4Cl3N/c9-5-3-7(10)6(1-2-12)8(11)4-5/h3-4H,1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,12,9,10,11,5,6,7,3,1,2,4/E:(3,4)(7,8)(10,11)/CRV:2.2,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:16ClClClN1C3C3C3CC3C3C3C2HHHH/rB:;;;;s1s5;s2s5;s5;s6;s7;s3s9s10;s4s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="136">0.000000 5.602937 0.000000 5.532042 5.532014 0.000000 4.445506 4.446177 7.616152 0.000000 2.803715 2.803750 4.658945 3.543753 0.000000 1.822203 4.093648 4.082640 4.289811 1.417768 0.000000 4.093631 1.822202 4.082642 4.290017 1.417776 2.398289 0.000000 3.137652 3.137835 6.183256 2.671140 1.524316 2.576702 2.576772 0.000000 2.764013 4.630129 2.782765 5.455419 2.489320 1.407427 2.808406 3.887880 0.000000 4.630126 2.763990 2.782763 5.455581 2.489323 2.808401 1.407428 3.887928 2.462704 0.000000 4.072023 4.072010 1.815061 5.926902 2.843886 2.407408 2.407412 4.368200 1.406852 1.406853 0.000000 3.681979 3.684922 6.884163 1.192663 2.493925 3.372681 3.373984 1.478482 4.630525 4.631496 5.117058 0.000000 2.673318 4.141524 6.640946 3.193501 2.166206 2.727561 3.423797 1.104050 4.112791 4.616587 4.856856 2.103584 0.000000 4.142065 2.672498 6.641084 3.192237 2.166257 3.424142 2.727294 1.104031 4.616902 4.112669 4.856980 2.103872 1.786568 0.000000 2.883261 5.721753 2.927874 6.194499 3.473232 2.180633 3.900031 4.757147 1.091645 3.453631 2.184172 5.436721 4.810938 5.561887 0.000000 5.721752 2.883214 2.927878 6.194753 3.473236 3.900029 2.180631 4.757215 3.453635 1.091647 2.184179 5.438185 5.561473 4.810693 4.359391 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H4Cl3N</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="-0.880015"
                                 y3="-2.80112"
                                 z3="-0.358017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-0.878728"
                                 y3="2.801818"
                                 z3="-0.357814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="3.830046"
                                 y3="-0.000732"
                                 z3="0.401359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-3.681709"
                                 y3="0.000387"
                                 z3="1.658066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.766738"
                                 y3="0.000305"
                                 z3="-0.357159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.021343"
                                 y3="-1.199003"
                                 z3="-0.23023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.020834"
                                 y3="1.199286"
                                 z3="-0.230024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.270013"
                                 y3="0.000575"
                                 z3="-0.609555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.367007"
                                 y3="-1.231528"
                                 z3="-0.001588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.367529"
                                 y3="1.231176"
                                 z3="-0.001366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.038872"
                                 y3="-0.000329"
                                 z3="0.107862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.049747"
                                 y3="-0.001124"
                                 z3="0.646598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.554619"
                                 y3="-0.892124"
                                 z3="-1.19352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.5547"
                                 y3="0.894443"
                                 z3="-1.191652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.899906"
                                 y3="-2.17999"
                                 z3="0.088561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.900828"
                                 y3="2.179401"
                                 z3="0.088943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 4 Cl 3 N 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.4512999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H4Cl3N/c9-5-3-7(10)6(1-2-12)8(11)4-5/h3-4H,1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,12,9,10,11,5,6,7,3,1,2,4/E:(3,4)(7,8)(10,11)/CRV:2.2,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:16ClClClN1C3C3C3CC3C3C3C2HHHH/rB:;;;;s1s5;s2s5;s5;s6;s7;s3s9s10;s4s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7226659 0.4508768 0.3001957</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= 4278 NPrTT= 20764 LenC2= 3782 LenP2D= 12442.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 152 RedAO= T EigKep= 5.68D-04 NBF= 152</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 144 144 144 144 144 MxSgAt= 16 MxSgA2= 16.</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">-1741.23151764254</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.23065045057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000867191970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.32207341705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091422966480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.02164460710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.300428809955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.38811216537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.366467558270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.41383088156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025718716189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.41418764089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000356759330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.41427392546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000086284577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.41429086278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016937316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.41429306304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002200260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.41436211675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069053711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.41436235205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000235296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.41436230774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000044303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.41436236211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.41436236568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.41436236600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.41436236602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1741.41436236604</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">-1741.41436237</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.735693794891e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.880241534873e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.522104555407e+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=69491984.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       90266 IEndB=       90266 NGot=  2818572288 MDV=  2750871017</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2750871017 LenY=  2750847472</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  11628 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    16.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     17 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=1111111111111111</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= 2818571972 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=69406841.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 0 Test12= 1.05D-14 1.96D-09 XBig12= 2.78D+02 9.91D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 48 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 1 Test12= 1.05D-14 1.96D-09 XBig12= 8.24D+01 2.15D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 2 Test12= 1.05D-14 1.96D-09 XBig12= 5.93D-01 1.52D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 3 Test12= 1.05D-14 1.96D-09 XBig12= 1.14D-03 1.01D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">47 vectors produced by pass 4 Test12= 1.05D-14 1.96D-09 XBig12= 5.65D-07 1.13D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 1.05D-14 1.96D-09 XBig12= 1.55D-10 2.47D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.05D-14 1.96D-09 XBig12= 4.34D-14 3.58D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 254 with 51 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 115.53 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">154.030 -0.006 129.894 2.284 0.009 62.677</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">273.644 -0.028 254.828 4.783 0.061 113.745</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">PT388.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-28T21:12:51.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-100.73790 -100.73790 -100.73293 -14.02556 -10.01092 -10.01091 -10.00788 -9.98082 -9.97422 -9.96219 -9.96023 -9.96021 -9.21680 -9.21679 -9.21183 -7.04273 -7.04273 -7.03789 -7.02879 -7.02879 -7.02833 -7.02833 -7.02376 -7.02329 -0.87009 -0.84744 -0.82453 -0.82368 -0.77175 -0.75386 -0.70788 -0.68078 -0.58800 -0.57742 -0.50765 -0.49459 -0.48069 -0.44596 -0.42995 -0.42808 -0.42040 -0.40004 -0.38149 -0.37083 -0.34563 -0.34136 -0.31197 -0.31121 -0.30445 -0.30056 -0.29890 -0.29317 -0.29164 -0.25587 -0.25347</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="97">-0.08841 -0.08755 -0.08176 -0.02779 -0.02338 -0.01876 -0.01388 0.04359 0.06463 0.10787 0.11317 0.13610 0.14022 0.14731 0.14871 0.16987 0.17113 0.23675 0.24209 0.24432 0.25958 0.27555 0.29877 0.30219 0.30774 0.31851 0.31974 0.32259 0.34621 0.35301 0.36911 0.38501 0.38955 0.40309 0.41816 0.43417 0.45387 0.45673 0.47394 0.49023 0.50486 0.51987 0.53594 0.56751 0.60169 0.60189 0.61709 0.62406 0.65342 0.66547 0.69072 0.69626 0.71811 0.72364 0.74185 0.74951 0.77406 0.83974 0.86307 0.88743 0.91254 0.93436 0.96777 0.98610 1.01201 1.06674 1.09265 1.14043 1.14276 1.23162 1.28075 1.30062 1.35950 5.84204 5.85235 5.85703 5.87285 5.87304 5.87821 5.88635 5.90159 5.90262 8.72346 8.83913 8.84078 22.20689 22.46386 22.48847 22.51926 22.59309 22.62252 22.62702 22.73892 31.47082 217.61279 217.75168 217.75407</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="16">Cl Cl Cl N C C C C C C C C H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="16">-0.018494 -0.018561 -0.016935 0.001307 0.651074 -0.267483 -0.267569 -0.576098 -0.216166 -0.216135 -0.089930 -0.105741 0.280615 0.280737 0.289687 0.289691</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">Cl Cl Cl N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.018494 -0.018561 -0.016935 0.001307 0.651074 -0.267483 -0.267569 -0.014745 0.073522 0.073556 -0.089930 -0.105741</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">8.42947942e-01 2.44633850e-04 -1.21656591e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.54029890e+02 -5.81665154e-03 1.29894221e+02 2.28442693e+00 9.30491206e-03 6.26771299e+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">-7.9500 0.0022 0.0024 0.0031 6.2852 6.6123 19.4021 52.1709 111.3835</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="42">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="42">19.3705 52.1699 111.3832 150.0457 176.2329 196.5889 196.9563 280.7604 323.7142 340.5229 345.3858 360.3955 409.7952 490.2873 498.0620 517.4271 561.3946 675.3249 739.4002 747.6359 828.6245 858.9519 866.9164 917.8816 927.8699 1044.9532 1110.8163 1161.9699 1210.4703 1226.2256 1306.8060 1362.8900 1370.5034 1431.2121 1438.4243 1558.3600 1585.3317 2203.6430 3018.3591 3078.6434 3193.0979 3194.6650</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="42">10.7899 16.1805 14.2447 9.8211 24.0758 4.7090 21.4994 5.0149 8.0177 11.1053 32.8120 2.5194 8.2618 4.3174 9.7820 5.1662 4.4433 5.0396 8.9080 8.6906 6.5791 1.4506 1.3659 1.9180 4.8266 3.3834 2.8694 1.4396 2.8101 1.1832 1.4220 3.4578 6.2922 2.4042 1.2440 8.7770 8.9466 12.4433 1.0588 1.1008 1.0934 1.0943</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="42">0.0024 0.0259 0.1041 0.1303 0.4406 0.1072 0.4914 0.2329 0.4950 0.7587 2.3062 0.1928 0.8174 0.6115 1.4297 0.8149 0.8251 1.3542 2.8694 2.8621 2.6616 0.6306 0.6048 0.9521 2.4483 2.1767 2.0860 1.1452 2.4260 1.0482 1.4308 3.7841 6.9632 2.9016 1.5166 12.5583 13.2479 35.6014 5.6835 6.1473 6.5684 6.5803</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="42">2.9793 1.6564 1.2639 0.4242 0.4341 0.0063 1.2822 4.9268 2.9152 8.0188 0.0165 1.1480 6.8513 0.7630 10.7294 0.0005 12.2111 14.8467 62.5989 17.0654 48.9854 41.3103 0.0073 22.4327 3.4913 3.5923 8.7944 16.7134 1.3441 1.2315 0.1893 34.4123 12.1892 91.9554 11.3636 93.9121 104.4209 5.8566 2.9200 0.5516 3.8567 1.0860</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="16">17 17 17 7 6 6 6 6 6 6 6 6 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2016">0.12 -0.12 -0.11 -0.12 -0.12 0.11 0.00 0.05 0.00 0.00 0.64 0.00 0.00 -0.10 0.00 0.04 -0.08 -0.05 -0.04 -0.08 0.05 0.00 -0.12 0.00 0.05 -0.03 -0.05 -0.05 -0.03 0.05 0.00 -0.01 0.00 0.00 0.31 0.00 -0.04 -0.29 0.28 0.04 -0.29 -0.28 0.08 -0.01 -0.08 -0.08 -0.01 0.08 -0.02 0.00 -0.24 -0.02 0.00 -0.24 -0.10 0.00 0.28 0.48 0.00 0.47 -0.04 0.00 -0.09 -0.03 0.00 -0.12 -0.03 0.00 -0.12 -0.07 0.00 0.12 -0.05 0.00 -0.05 -0.05 0.00 -0.05 -0.06 0.00 0.03 0.20 0.00 0.29 -0.18 0.00 0.18 -0.18 0.00 0.18 -0.05 0.00 -0.03 -0.05 0.00 -0.03 -0.11 0.03 0.25 -0.11 -0.03 0.25 -0.05 0.00 0.10 0.49 0.00 -0.05 0.04 0.00 -0.31 0.00 0.00 -0.18 0.00 0.00 -0.18 0.04 0.00 -0.32 -0.01 0.00 -0.13 -0.01 0.00 -0.13 -0.01 0.00 -0.13 0.20 0.00 -0.23 0.02 0.00 -0.30 0.02 0.00 -0.30 -0.02 0.00 -0.02 -0.02 0.00 -0.02 0.05 -0.02 0.07 0.05 0.02 0.07 -0.01 0.00 0.21 -0.35 0.00 0.01 0.00 0.00 -0.02 0.04 0.00 -0.18 0.04 0.00 -0.18 -0.04 0.00 0.19 0.07 0.01 -0.34 0.07 -0.01 -0.34 0.07 0.00 -0.31 -0.09 0.00 0.17 -0.09 0.00 0.20 -0.09 0.00 0.20 0.07 0.00 -0.34 0.07 0.00 -0.34 -0.35 -0.06 -0.06 0.35 -0.06 0.06 0.00 0.57 0.00 0.00 0.04 0.00 0.00 -0.17 0.00 -0.02 -0.19 -0.01 0.02 -0.19 0.01 0.00 -0.06 0.00 0.02 -0.24 0.00 -0.02 -0.24 0.00 0.00 -0.20 0.00 0.00 -0.03 0.00 -0.08 0.00 -0.04 0.08 0.00 0.04 0.00 -0.25 -0.01 0.00 -0.25 0.01 0.01 0.00 -0.09 -0.02 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.16 0.03 0.00 -0.16 0.00 0.01 0.00 -0.06 0.00 0.34 0.06 0.00 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.10 0.00 0.58 0.10 0.00 -0.58 0.34 -0.32 0.08 0.34 0.32 0.08 -0.24 0.00 -0.06 0.12 0.00 0.06 -0.19 0.00 -0.11 -0.16 -0.01 -0.03 -0.16 0.01 -0.04 -0.20 0.00 -0.14 -0.18 0.03 0.03 -0.18 -0.03 0.02 -0.19 0.00 0.02 -0.12 0.00 -0.08 -0.20 -0.01 -0.13 -0.20 0.01 -0.13 -0.19 0.03 0.07 -0.18 -0.03 0.04 -0.05 0.10 -0.01 0.05 0.10 0.01 0.00 -0.04 0.00 0.00 0.15 0.00 0.00 -0.02 0.00 0.05 0.02 0.01 -0.05 0.02 -0.01 0.00 -0.38 0.00 0.04 0.02 0.01 -0.04 0.02 -0.01 0.00 0.04 0.00 0.00 -0.30 0.00 0.21 -0.53 0.14 -0.21 -0.53 -0.14 0.06 0.04 0.02 -0.06 0.04 -0.02 -0.01 -0.02 -0.03 -0.01 0.02 -0.03 -0.02 0.00 0.06 0.22 0.00 0.02 -0.05 0.00 0.43 -0.04 -0.01 0.26 -0.04 0.01 0.26 0.03 0.00 -0.06 0.03 -0.01 -0.16 0.03 0.01 -0.16 0.04 0.00 -0.27 -0.21 0.00 -0.25 0.24 0.00 -0.16 0.24 0.00 -0.16 0.07 0.00 -0.32 0.07 0.00 -0.32 0.06 0.12 0.01 0.06 -0.12 0.01 0.30 0.00 0.04 0.06 0.00 0.19 -0.26 0.00 -0.12 -0.09 0.11 -0.06 -0.09 -0.11 -0.06 -0.36 0.00 -0.13 -0.06 0.09 0.01 -0.06 -0.09 0.01 0.11 0.00 0.06 -0.40 0.00 -0.11 -0.33 0.00 -0.14 -0.33 0.00 -0.15 -0.20 0.01 0.02 -0.20 0.00 0.02 0.27 0.50 0.03 0.27 -0.50 0.03 -0.51 0.00 -0.08 0.02 0.00 0.00 0.00 0.00 0.05 0.05 0.14 0.04 0.05 -0.14 0.04 0.02 0.00 0.00 -0.03 0.04 -0.01 -0.03 -0.04 -0.01 -0.14 0.00 -0.04 -0.01 0.00 -0.02 0.03 0.00 -0.01 0.03 0.00 -0.01 -0.04 0.04 -0.03 -0.04 -0.04 -0.03 0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 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                        <array dataType="xsd:double" id="a1.22" size="3">0.000836940 -0.000959113 -0.000229765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000243243 0.000126962 0.000909299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000143550 -0.000225529 -0.000015108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000140096 0.000227881 -0.000014253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.001354317 -0.000002845 0.000296880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000088457 -0.000202012 0.000062937</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000097266 0.000108333 -0.000303174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000134110 -0.000121233 -0.000256005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000110526 0.000136273 0.000049952</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000109928 -0.000133607 0.000049084</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="0.594778"
                        y3="-2.8013"
                        z3="-0.468709"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-4.034549"
                        y3="-0.000873"
                        z3="0.684597"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.556233"
                        y3="0.000425"
                        z3="1.305723"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.48225"
                        y3="0.000168"
                        z3="-0.45746"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.250268"
                        y3="1.199138"
                        z3="-0.267844"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.249911"
                        y3="-1.199151"
                        z3="-0.268612"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.959003"
                        y3="0.00058"
                        z3="-0.835269"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.61451"
                        y3="1.231035"
                        z3="0.076652"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.614142"
                        y3="-1.231669"
                        z3="0.075874"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.274368"
                        y3="-0.000467"
                        z3="0.241644"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.841522"
                        y3="0.002088"
                        z3="0.35093"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.193223"
                        y3="0.893618"
                        z3="-1.440703"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.194091"
                        y3="-0.892949"
                        z3="-1.439606"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.138285"
                        y3="2.179255"
                        z3="0.211658"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.137632"
                        y3="-2.180136"
                        z3="0.21027"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.4512999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H4Cl3N/c9-5-3-7(10)6(1-2-12)8(11)4-5/h3-4H,1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,12,9,10,11,5,6,7,3,1,2,4/E:(3,4)(7,8)(10,11)/CRV:2.2,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:16ClClClN1C3C3C3CC3C3C3C2HHHH/rB:;;;;s1s5;s2s5;s5;s6;s7;s3s9s10;s4s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
