<?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-KIMIK2111</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000008368</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Apr-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">#popt=(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="-2.7261"
                        y3="-0.8612"
                        z3="0.0001"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="2.7264"
                        y3="-0.8607"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.0001"
                        y3="-0.7355"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.2080"
                        y3="-0.0382"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.2080"
                        y3="-0.0380"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.0002"
                        y3="-2.2339"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.2082"
                        y3="1.3567"
                        z3="-0.0001"/>
                  <atom elementType="C" id="a8" x3="1.2079" y3="1.3568" z3="0.0001"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.0002"
                        y3="2.0541"
                        z3="-0.0001"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.0000"
                        y3="-2.6073"
                        z3="-1.0294"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.8621"
                        y3="-2.6560"
                        z3="0.5253"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.8613"
                        y3="-2.6562"
                        z3="0.5256"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.1407"
                        y3="1.9154"
                        z3="-0.0003"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.1403"
                        y3="1.9157"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.0003"
                        y3="3.1402"
                        z3="-0.0002"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
               </bondArray>
               <formula concise="C 7 H 6 Cl 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">154.98089999999996</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/C7H6Cl2/c1-5-6(8)3-2-4-7(5)9/h2-4H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,9,7,8,3,4,5,1,2/E:(3,4)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15ClClC3C3C3CC3C3C3HHHHHH/rB:;;s1s3;s2s3;s3;s4;s5;s7s8;s6;s6;s6;s7;s8;s9;/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-13354.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=000008368.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 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">000008368</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">35 35 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">3 3 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">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="15">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="15">1 2 3 3 3 4 5 6 6 6 7 7 8 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="15">4 5 4 5 6 7 8 10 11 12 9 13 9 14 15</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="15">1.7268 1.727 1.3949 1.3948 1.4984 1.3949 1.3948 1.0948 1.0942 1.0941 1.3949 1.0871 1.3949 1.0871 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="15">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">4 4 5 1 1 3 2 2 3 3 3 3 10 10 11 4 4 9 5 5 9 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="24">5 6 6 3 7 7 3 8 8 10 11 12 11 12 12 9 13 13 9 14 14 8 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="24">120.0028 119.9968 120.0004 121.5438 118.455 120.0012 121.546 118.4538 120.0001 109.9564 112.6871 112.694 108.6662 108.6623 103.9193 119.9904 120.9358 119.0738 119.9971 120.9352 119.0677 120.0084 119.9933 119.9983</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="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">5 5 6 6 4 4 6 6 4 4 4 5 5 5 1 1 3 3 2 2 3 3 4 4 13 13 5 5 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="30">4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="30">1 7 1 7 2 8 2 8 10 11 12 10 11 12 9 13 9 13 9 14 9 14 8 15 8 15 7 15 7 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="30">179.9907 -0.0047 0.0226 -179.9729 -179.9956 0.019 -0.0274 179.9871 89.9739 -148.6366 -31.4152 -89.9942 31.3953 148.6167 179.9997 -0.0029 -0.0047 179.9926 179.9904 0.0108 -0.0237 179.9967 0.0 -179.9966 -179.9974 0.006 0.0142 -179.9892 179.9941 -0.0092</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">79</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">15</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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= 2775 NPrTT= 13408 LenC2= 2610 LenP2D= 9016.</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= 118 RedAO= T EigKep= 6.05D-04 NBF= 118</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118</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 4 out of a maximum of 79</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="39">0.00787 0.01579 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02162 0.07197 0.07353 0.14276 0.16000 0.16000 0.16000 0.16012 0.16041 0.16434 0.22153 0.23512 0.24998 0.25000 0.25223 0.28162 0.32839 0.33146 0.34261 0.34341 0.34538 0.35153 0.35221 0.35301 0.42332 0.42977 0.46442 0.46481 0.46485 0.50585</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.04055272D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00069130 0.00000059</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000100 0.00000082</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="69">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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="69">3.45770 3.45771 2.68554 2.68555 2.86021 2.66147 2.66148 2.09206 2.08134 2.08135 2.66747 2.06619 2.66747 2.06619 2.06828 1.99854 2.14227 2.14231 2.07837 2.04285 2.16194 2.07839 2.04284 2.16194 1.93119 1.93636 1.93634 1.87390 1.87389 1.91005 2.07409 2.09541 2.11368 2.07408 2.09541 2.11369 2.09575 2.09372 2.09372 3.12855 -0.00669 -0.00141 -3.13665 -3.12858 0.00669 0.00138 3.13665 1.56427 -2.64085 -0.51376 -1.56474 0.51333 2.64041 -3.13316 0.00813 0.00220 -3.13970 3.13318 -0.00810 -0.00221 3.13969 0.00283 -3.13996 -3.13845 0.00194 -0.00283 3.13996 3.13845 -0.00194</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="69">0.00016 0.00016 -0.00057 -0.00057 -0.00052 -0.00033 -0.00033 -0.00018 -0.00004 -0.00005 0.00000 -0.00012 0.00000 -0.00012 -0.00011 0.00005 -0.00002 -0.00003 0.00000 -0.00011 0.00011 0.00000 -0.00010 0.00011 -0.00004 0.00014 0.00014 0.00005 0.00005 -0.00033 -0.00005 0.00015 -0.00010 -0.00005 0.00015 -0.00010 -0.00016 0.00008 0.00008 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00011 -0.00012 0.00000 0.00012 -0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="69">0.00146 0.00146 -0.00028 -0.00028 -0.00045 -0.00045 -0.00046 -0.00008 -0.00030 -0.00030 -0.00007 -0.00023 -0.00007 -0.00023 -0.00010 -0.00103 0.00052 0.00052 -0.00033 -0.00050 0.00083 -0.00033 -0.00050 0.00083 -0.00028 0.00002 0.00002 0.00007 0.00007 0.00010 -0.00026 0.00004 0.00023 -0.00026 0.00003 0.00023 -0.00011 0.00006 0.00006 0.00032 0.00018 -0.00042 -0.00056 -0.00033 -0.00018 0.00042 0.00057 0.00039 0.00032 0.00047 -0.00040 -0.00047 -0.00032 -0.00018 -0.00013 -0.00004 0.00000 0.00018 0.00014 0.00003 -0.00001 -0.00012 0.00005 -0.00016 0.00001 0.00012 -0.00005 0.00016 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="69">-0.00024 -0.00024 -0.00099 -0.00100 -0.00123 -0.00030 -0.00031 -0.00045 0.00015 0.00014 0.00020 -0.00014 0.00021 -0.00014 -0.00021 0.00063 -0.00032 -0.00033 0.00025 -0.00005 -0.00020 0.00024 -0.00004 -0.00020 0.00060 0.00053 0.00054 0.00075 0.00075 -0.00320 0.00007 0.00084 -0.00091 0.00008 0.00084 -0.00091 -0.00038 0.00019 0.00019 -0.00053 0.00011 0.00093 0.00157 0.00056 -0.00012 -0.00090 -0.00158 -0.00081 0.00086 -0.00248 0.00076 0.00243 -0.00091 0.00021 0.00007 -0.00042 -0.00055 -0.00022 -0.00011 0.00045 0.00056 0.00072 -0.00040 0.00086 -0.00027 -0.00074 0.00039 -0.00086 0.00027</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="69">0.00122 0.00121 -0.00127 -0.00128 -0.00169 -0.00076 -0.00076 -0.00053 -0.00015 -0.00016 0.00013 -0.00037 0.00013 -0.00037 -0.00031 -0.00040 0.00020 0.00019 -0.00009 -0.00055 0.00064 -0.00009 -0.00055 0.00064 0.00032 0.00055 0.00056 0.00082 0.00082 -0.00311 -0.00019 0.00087 -0.00068 -0.00019 0.00087 -0.00068 -0.00050 0.00025 0.00025 -0.00021 0.00029 0.00051 0.00101 0.00023 -0.00030 -0.00048 -0.00101 -0.00041 0.00118 -0.00200 0.00037 0.00196 -0.00123 0.00003 -0.00006 -0.00046 -0.00055 -0.00005 0.00004 0.00047 0.00056 0.00061 -0.00035 0.00070 -0.00026 -0.00061 0.00034 -0.00070 0.00026</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="69">3.45892 3.45893 2.68427 2.68427 2.85852 2.66071 2.66072 2.09153 2.08119 2.08119 2.66760 2.06582 2.66760 2.06582 2.06798 1.99814 2.14247 2.14250 2.07828 2.04230 2.16258 2.07830 2.04229 2.16258 1.93151 1.93691 1.93690 1.87472 1.87470 1.90694 2.07390 2.09629 2.11300 2.07390 2.09628 2.11300 2.09525 2.09397 2.09397 3.12835 -0.00639 -0.00090 -3.13564 -3.12835 0.00639 0.00090 3.13563 1.56386 -2.63967 -0.51577 -1.56437 0.51529 2.63919 -3.13313 0.00807 0.00174 -3.14024 3.13313 -0.00807 -0.00173 3.14025 0.00344 -3.14031 -3.13775 0.00168 -0.00345 3.14030 3.13775 -0.00168</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">0.000572 0.000154 0.002570 0.000692</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.167968e-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="15">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="15">1 2 3 3 3 4 5 6 6 6 7 7 8 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="15">4 5 4 5 6 7 8 10 11 12 9 13 9 14 15</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="15">1.8297 1.8297 1.4211 1.4211 1.5136 1.4084 1.4084 1.1071 1.1014 1.1014 1.4116 1.0934 1.4116 1.0934 1.0945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="15">-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0006|-DE/DX =   -0.0006|-DE/DX =   -0.0005|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001</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">4 4 5 1 1 3 2 2 3 3 3 3 10 10 11 4 4 9 5 5 9 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="24">5 6 6 3 7 7 3 8 8 10 11 12 11 12 12 9 13 13 9 14 14 8 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="24">114.508 122.7432 122.7453 119.0819 117.047 123.8702 119.0828 117.046 123.8702 110.6492 110.9452 110.9441 107.3667 107.3657 109.4376 118.8366 120.0584 121.105 118.8363 120.0583 121.1054 120.0774 119.9614 119.9612</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001</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">5 5 6 6 4 4 6 6 4 4 4 5 5 5 1 1 3 3 2 2 3 3 4 4 13 13 5 5 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="29">4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="29">1 7 1 7 2 8 2 8 10 11 12 10 11 12 9 13 9 13 9 14 9 14 8 15 8 15 7 15 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="29">179.2529 -0.3831 -0.0805 -179.7166 -179.2544 0.3833 0.079 179.7167 89.6262 -151.3094 -29.4365 -89.6528 29.4117 151.2845 -179.5168 0.4658 0.1261 -179.8913 179.5181 -0.4643 -0.1264 179.8912 0.1624 -179.9063 -179.82 0.1113 -0.1622 179.9065 179.82</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 =   -0.0001|-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="-2.7261"
                                 y3="-0.8612"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="2.7264"
                                 y3="-0.8607"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.0001"
                                 y3="-0.7355"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.2080"
                                 y3="-0.0382"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.2080"
                                 y3="-0.0380"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.0002"
                                 y3="-2.2339"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.2082"
                                 y3="1.3567"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="1.2079" y3="1.3568" z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.0002"
                                 y3="2.0541"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.0000"
                                 y3="-2.6073"
                                 z3="-1.0294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.8621"
                                 y3="-2.6560"
                                 z3="0.5253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.8613"
                                 y3="-2.6562"
                                 z3="0.5256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.1407"
                                 y3="1.9154"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.1403"
                                 y3="1.9157"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.0003"
                                 y3="3.1402"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 6 Cl 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">154.98089999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H6Cl2/c1-5-6(8)3-2-4-7(5)9/h2-4H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,9,7,8,3,4,5,1,2/E:(3,4)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15ClClC3C3C3CC3C3C3HHHHHH/rB:;;s1s3;s2s3;s3;s4;s5;s7s8;s6;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 5.452500 0.000000 2.729096 2.729173 0.000000 1.726834 4.019454 1.394895 0.000000 4.019304 1.726955 1.394822 2.416000 0.000000 3.052379 3.052514 1.498400 2.506162 2.506144 0.000000 2.687583 4.516408 2.416048 1.394900 2.789841 3.788488 0.000000 4.516180 2.687592 2.415885 2.789731 1.394800 3.788359 2.416100 0.000000 3.991178 3.991291 2.789600 2.415885 2.415912 4.288000 1.394859 1.394895 0.000000 3.397110 3.397578 2.136284 3.019836 3.019972 1.094843 4.269953 4.270010 4.773689 0.000000 4.046273 2.640958 2.169584 3.378465 2.692492 1.094162 4.545762 4.061770 4.817120 1.778393 0.000000 2.641146 4.046192 2.169595 2.692633 3.378347 1.094068 4.062027 4.545537 4.817134 1.778273 1.723400 0.000000 2.837640 5.603159 3.407388 2.164828 3.876798 4.669062 1.087061 3.394872 2.144989 5.108469 5.494612 4.776292 0.000000 5.602948 2.837589 3.407245 3.876705 2.164746 4.668962 3.394839 1.087078 2.144970 5.108628 4.776000 5.494372 4.281000 0.000000 4.841610 4.841704 3.875700 3.400113 3.400139 5.374100 2.154041 2.154127 1.086100 5.838922 5.883521 5.883540 2.466059 2.466084 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.0811547 0.8392050 0.6003562</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="36">-9.91941 -9.91881 -9.91869 -9.89293 -9.19643 -9.19641 -7.02176 -7.02175 -7.00842 -7.00841 -7.00763 -7.00762 -0.84981 -0.82340 -0.76651 -0.71801 -0.67162 -0.63359 -0.55600 -0.54783 -0.47308 -0.45513 -0.42364 -0.40395 -0.40249 -0.38529 -0.35431 -0.35230 -0.33522 -0.33336 -0.32636 -0.28880 -0.28132 -0.27371 -0.22878 -0.22269</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="77">-0.05057 -0.04639 -0.00412 0.04037 0.08809 0.10798 0.12851 0.12862 0.14230 0.15339 0.15847 0.19596 0.20542 0.21508 0.23965 0.24182 0.26012 0.27570 0.27687 0.32844 0.33463 0.35492 0.35918 0.36153 0.37731 0.37736 0.38996 0.39695 0.40655 0.41533 0.42425 0.47304 0.51224 0.51654 0.52317 0.55227 0.59981 0.62256 0.67895 0.68346 0.68775 0.69405 0.72041 0.75391 0.76006 0.80181 0.89800 0.89802 0.91570 0.94681 1.02697 1.05146 1.07582 1.10503 1.14483 1.16003 1.17808 1.24301 1.29559 1.42848 5.86883 5.87256 5.89413 5.90228 5.91525 5.92053 8.86128 8.89198 22.25564 22.53356 22.56045 22.62175 22.64800 22.67805 22.79389 217.77665 217.81675</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="118">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                        <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   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">4   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">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  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                     </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="118">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="118">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  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  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="118">0.74381 1.22404 0.97445 1.00961 1.08910 0.92179 1.78722 1.79948 1.80219 0.22802 0.22707 0.22751 0.73229 0.88744 0.91484 0.61378 0.85760 0.95766 0.74381 1.22404 0.97445 1.00961 1.08910 0.92180 1.78722 1.79949 1.80219 0.22802 0.22707 0.22751 0.73221 0.88748 0.91484 0.61375 0.85772 0.95769 1.17432 0.81393 0.75607 0.29604 0.90110 0.92235 0.79139 -0.37906 -0.09140 0.18149 1.17433 0.81387 0.74527 0.67200 0.83258 0.92736 0.85005 -0.03595 0.09362 0.26070 1.17433 0.81387 0.74526 0.67199 0.83253 0.92741 0.85005 -0.03600 0.09356 0.26068 1.17413 0.81432 0.72183 0.70943 0.95830 0.86597 0.93660 0.24407 0.12442 0.24457 1.17435 0.81407 0.75428 0.49068 0.94967 0.90872 0.77618 0.14376 -0.00806 0.22812 1.17435 0.81407 0.75428 0.49067 0.94966 0.90876 0.77619 0.14375 -0.00809 0.22811 1.17437 0.81416 0.75650 0.50662 0.91418 0.94862 0.76486 -0.05617 0.15062 0.23945 0.50951 0.23489 0.51065 0.24568 0.51069 0.24561 0.51577 0.22669 0.51576 0.22671 0.51828 0.23974</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0007 0.9708 -0.0247</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.9711</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-68.9745 -58.7934 -68.4901</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0007 0.0007 -0.0785</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.5552 6.6259 -3.0707 -0.0007 0.0007 -0.0785</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0154 49.8451 -0.9370 -0.0042 22.5849 0.5968 -0.0033 8.6260 0.4414 0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1399.5402 -689.9557 -80.5942 -0.0260 0.0113 -0.0188 -1.5884 0.0067 2.3823 -339.1137 -254.0831 -142.8410 -1.9690 0.0048 -0.0048</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="-2.808076"
                                 y3="-0.874564"
                                 z3="-0.007027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="2.808303"
                                 y3="-0.873986"
                                 z3="-0.006921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.000092"
                                 y3="-0.779077"
                                 z3="0.013024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.195261"
                                 y3="-0.010513"
                                 z3="0.006296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.195297"
                                 y3="-0.010276"
                                 z3="0.006323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.000214"
                                 y3="-2.292633"
                                 z3="0.011434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.223045"
                                 y3="1.397595"
                                 z3="0.001816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.222806"
                                 y3="1.397842"
                                 z3="0.001847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.000191"
                                 y3="2.102674"
                                 z3="0.001339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.000017"
                                 y3="-2.681948"
                                 z3="-1.024924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.899446"
                                 y3="-2.686806"
                                 z3="0.510519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.89876"
                                 y3="-2.686935"
                                 z3="0.510894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.180001"
                                 y3="1.926467"
                                 z3="-0.001506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.179658"
                                 y3="1.926899"
                                 z3="-0.001452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.000299"
                                 y3="3.197161"
                                 z3="-0.000562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 6 Cl 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">154.98089999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H6Cl2/c1-5-6(8)3-2-4-7(5)9/h2-4H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,9,7,8,3,4,5,1,2/E:(3,4)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15ClClC3C3C3CC3C3C3HHHHHH/rB:;;s1s3;s2s3;s3;s4;s5;s7s8;s6;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 5.616379 0.000000 2.809863 2.809885 0.000000 1.829736 4.095642 1.421128 0.000000 4.095628 1.829743 1.421131 2.390558 0.000000 3.146070 3.146149 1.513557 2.576288 2.576316 0.000000 2.770398 4.627303 2.496816 1.408389 2.798304 3.887704 0.000000 4.627301 2.770394 2.496823 2.798308 1.408394 3.887728 2.445851 0.000000 4.092461 4.092458 2.881774 2.427710 2.427710 4.395318 1.411563 1.411563 0.000000 3.491151 3.491637 2.167546 3.103010 3.103224 1.107071 4.380953 4.381114 4.893447 0.000000 4.159062 2.682870 2.166972 3.435780 2.739626 1.101397 4.630991 4.128881 4.899768 1.779489 0.000000 2.682987 4.158994 2.166964 2.739666 3.435720 1.101404 4.128887 4.630937 4.899737 1.779484 1.798206 0.000000 2.870589 5.720642 3.474620 2.172939 3.891488 4.749138 1.093381 3.443625 2.186923 5.199745 5.570229 4.815351 0.000000 5.720640 2.870572 3.474625 3.891491 2.172942 4.749168 3.443627 1.093380 2.186926 5.199982 4.815323 5.570155 4.359659 0.000000 4.945968 4.945961 3.976261 3.423033 3.423032 5.489807 2.175673 2.175670 1.094489 5.967683 5.974262 5.974228 2.523047 2.523049 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9843009 0.7964933 0.5703995</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= 116 116 116 116 116 MxSgAt= 15 MxSgA2= 15.</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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= 2775 NPrTT= 13408 LenC2= 2598 LenP2D= 8941.</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= 118 RedAO= T EigKep= 7.02D-04 NBF= 118</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118</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= 116 116 116 116 116 MxSgAt= 15 MxSgA2= 15.</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">-1189.70028336112</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1189.74767086257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047387501450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1189.90201327899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.154342416424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1189.89737946363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.004633815362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1189.90929186196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011912398335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1189.91152915328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002237291315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1189.91154362270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014469419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1189.91154727948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003656783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1189.91157456145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027281970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1189.91157481484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000253393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1189.91157473182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000083021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1189.91157483613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000104304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1189.91157483656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1189.91157483664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1189.91157483666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</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">-1189.91157484</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.186569600770e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.935735001782e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.979632552598e+02</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=25664807.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       62004 IEndB=       62004 NGot=  2818572288 MDV=  2793859554</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2793859554 LenY=  2793845189</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=   7021 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.66620645e-04 3.81934204e-01 -9.72551539e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="15">17 17 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037102294 -0.020558851 -0.000366037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037050842 -0.020521206 -0.000370392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000053546 -0.033664786 0.003702269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024657315 0.027417750 -0.000035521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024576800 0.027346970 -0.000001613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000053165 -0.009821156 0.006451729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011909718 0.011095288 -0.000253070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011919382 0.011217424 -0.000280697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000011849 0.005245304 -0.000004710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003570 -0.005631524 -0.005513505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008400123 0.000559675 -0.001722858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008451959 0.000543805 -0.001683460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005696110 0.000660690 0.000022999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005687454 0.000656071 0.000026467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000006729 0.005454546 0.000028397</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.037102294</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013708511</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1189.92420893438</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1189.92427328425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064349862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1189.92426566777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007616477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1189.92428608721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020419439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1189.92428628707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000199866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1189.92428631444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1189.92428631967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1189.92428631994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1189.92428632007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1189.92428632007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-1189.92428632</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.185902022937e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.908107067103e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.845703832731e+02</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=25664031.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       62004 IEndB=       62004 NGot=  2818572288 MDV=  2793859554</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2793859554 LenY=  2793845189</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=   7021 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="118">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="118">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="118">-100.711593 -100.711592 -9.979811 -9.979795 -9.950304 -9.931424 -9.930753 -9.930673 -9.902781 -9.190634 -9.190621 -7.016315 -7.016314 -7.002765 -7.002764 -7.002294 -7.002292 -0.832266 -0.795743 -0.757369 -0.717366 -0.674721 -0.637075 -0.553071 -0.552408 -0.471807 -0.450777 -0.418930 -0.396502 -0.395012 -0.388710 -0.360938 -0.347497 -0.339048 -0.331631 -0.318603 -0.285269 -0.280239 -0.272424 -0.233636 -0.228692 -0.058589 -0.058222 -0.043389 0.000892 0.073175 0.101108 0.120231 0.120620 0.132759 0.147192 0.157732 0.183282 0.199286 0.207552 0.230003 0.240183 0.250756 0.267885 0.272220 0.325227 0.334041 0.339880 0.347520 0.352325 0.354505 0.363466 0.389932 0.392356 0.401939 0.416280 0.419541 0.460012 0.505906 0.513901 0.523000 0.541460 0.588234 0.592487 0.656058 0.678002 0.680738 0.692666 0.711937 0.746303 0.759104 0.800371 0.881308 0.887798 0.912168 0.936764 1.014707 1.030368 1.077783 1.100810 1.123131 1.155217 1.155290 1.230719 1.274020 1.407092 5.870225 5.874785 5.898534 5.908329 5.916089 5.922016 8.793235 8.843273 22.244934 22.521847 22.539109 22.611372 22.625749 22.657514 22.759759 217.691275 217.753016</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="118">137.016859 137.016867 15.955106 15.956882 15.955676 15.955853 15.954417 15.955539 15.955768 21.398109 21.398066 20.479186 20.479197 20.497376 20.497380 20.497479 20.497496 1.826409 2.576866 2.373011 1.837409 2.107594 1.533770 1.804760 1.580997 1.259758 1.323765 1.850083 1.722527 0.965165 1.393758 1.274817 1.103039 1.587830 1.637191 1.786920 1.915596 2.353441 2.429855 1.504902 1.734292 1.568339 1.500119 2.720375 2.731227 1.751037 1.272471 1.248310 1.286717 1.223358 1.054192 1.097099 1.155553 1.267371 1.089573 1.075293 1.358764 1.263922 1.439441 1.309232 1.398747 2.248335 1.644415 1.514520 2.105854 1.409705 1.936398 2.312374 2.207246 1.616564 1.643299 1.977544 1.852664 1.683547 2.736492 2.043723 2.778909 1.848913 3.299201 3.218177 3.176591 2.747335 3.219525 2.653950 2.906833 2.731583 3.082304 2.847364 2.957757 3.088605 3.005506 3.243946 3.017701 2.705955 2.787255 2.745628 3.035516 3.369959 3.053416 2.869082 2.994422 16.519439 16.517346 16.581472 16.578089 16.512995 16.512978 34.849399 34.889564 57.408901 57.407163 57.407490 57.399084 57.394983 57.389540 57.383194 561.909670 561.977734</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.185902022937D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT225.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-16T18:06:51.000+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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">Cl Cl C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">0.002075 0.001996 0.633770 -0.333821 -0.333699 -0.793634 -0.231770 -0.231737 -0.213207 0.255600 0.243662 0.243705 0.257544 0.257531 0.241986</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="36">-9.93142 -9.93075 -9.93067 -9.90278 -9.19063 -9.19062 -7.01632 -7.01631 -7.00276 -7.00276 -7.00229 -7.00229 -0.83227 -0.79574 -0.75737 -0.71737 -0.67472 -0.63708 -0.55307 -0.55241 -0.47181 -0.45078 -0.41893 -0.39650 -0.39501 -0.38871 -0.36094 -0.34750 -0.33905 -0.33163 -0.31860 -0.28527 -0.28024 -0.27242 -0.23364 -0.22869</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="77">-0.05859 -0.05822 -0.04339 0.00089 0.07318 0.10111 0.12023 0.12062 0.13276 0.14719 0.15773 0.18328 0.19929 0.20755 0.23000 0.24018 0.25076 0.26788 0.27222 0.32523 0.33404 0.33988 0.34752 0.35233 0.35451 0.36347 0.38993 0.39236 0.40194 0.41628 0.41954 0.46001 0.50591 0.51390 0.52300 0.54146 0.58823 0.59249 0.65606 0.67800 0.68074 0.69267 0.71194 0.74630 0.75910 0.80037 0.88131 0.88780 0.91217 0.93676 1.01471 1.03037 1.07778 1.10081 1.12313 1.15522 1.15529 1.23072 1.27402 1.40709 5.87023 5.87479 5.89853 5.90833 5.91609 5.92202 8.79323 8.84327 22.24493 22.52185 22.53911 22.61137 22.62575 22.65751 22.75976 217.69127 217.75302</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="118">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="118">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="118">-100.71159 -100.71159 -9.97981 -9.97980 -9.95030 -9.93142 -9.93075 -9.93067 -9.90278 -9.19063 -9.19062 -7.01632 -7.01631 -7.00276 -7.00276 -7.00229 -7.00229 -0.83227 -0.79574 -0.75737 -0.71737 -0.67472 -0.63708 -0.55307 -0.55241 -0.47181 -0.45078 -0.41893 -0.39650 -0.39501 -0.38871 -0.36094 -0.34750 -0.33905 -0.33163 -0.31860 -0.28527 -0.28024 -0.27242 -0.23364 -0.22869 -0.05859 -0.05822 -0.04339 0.00089 0.07318 0.10111 0.12023 0.12062 0.13276 0.14719 0.15773 0.18328 0.19929 0.20755 0.23000 0.24018 0.25076 0.26788 0.27222 0.32523 0.33404 0.33988 0.34752 0.35233 0.35451 0.36347 0.38993 0.39236 0.40194 0.41628 0.41954 0.46001 0.50591 0.51390 0.52300 0.54146 0.58823 0.59249 0.65606 0.67800 0.68074 0.69267 0.71194 0.74630 0.75910 0.80037 0.88131 0.88780 0.91217 0.93676 1.01471 1.03037 1.07778 1.10081 1.12313 1.15522 1.15529 1.23072 1.27402 1.40709 5.87023 5.87479 5.89853 5.90833 5.91609 5.92202 8.79323 8.84327 22.24493 22.52185 22.53911 22.61137 22.62575 22.65751 22.75976 217.69127 217.75302</array>
                        <matrix cols="118"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">Cl Cl C C C C C C C H H H H H H</array>
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               <property>
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                            dictRef="x:d"
                            size="3">-8.35503034e-05 4.98044121e-01 -2.24347292e-02</array>
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               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0002 1.2659 -0.0570</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.2672</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-70.6116 -57.9689 -69.1405</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0011 -0.0001 0.0697</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.7046 7.9381 -3.2335 -0.0011 -0.0001 0.0697</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.0109 50.3142 -1.0906 -0.0012 24.8366 0.5828 -0.0027 8.8388 -0.2515 0.0003</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1485.9804 -712.5759 -81.6816 -0.0449 -0.0113 -0.0373 0.3290 -0.0130 2.3631 -354.7626 -268.4977 -149.0964 -2.1798 -0.0041 -0.0113</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">-1189.9242863</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.034E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.602E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.4977449,5.9017688,-2.4040239,-0.0008159,-0.0000432,0.0518277</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H6Cl2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0000836 0.4980441 -0.0224347</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="-2.80807596"
                        y3="-0.87456391"
                        z3="-0.00702702">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000157008 -0.000049955 0.000002232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000155059 -0.000049689 0.000001607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000002550 0.000074589 0.000000962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000792463 0.000087652 0.000023566</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000791996 0.000086923 0.000025760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000001491 0.000647252 -0.000566819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000262939 -0.000473327 -0.000026580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000260645 -0.000477104 -0.000027136</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000000589 0.000290718 0.000060970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000000252 0.000105114 0.000153803</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000211999 -0.000116405 0.000192472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000214445 -0.000116034 0.000191347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000163908 0.000049283 -0.000010464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000163678 0.000049663 -0.000010315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000297 -0.000108681 -0.000011405</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="2.80830302"
                        y3="-0.8739865"
                        z3="-0.00692105"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.00009246"
                        y3="-0.77907665"
                        z3="0.01302369"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.19526086"
                        y3="-0.01051289"
                        z3="0.00629573"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.19529728"
                        y3="-0.01027603"
                        z3="0.00632329"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.00021432"
                        y3="-2.29263284"
                        z3="0.01143428"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.22304538"
                        y3="1.39759505"
                        z3="0.00181608"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.22280566"
                        y3="1.39784193"
                        z3="0.00184685"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.00019074"
                        y3="2.10267401"
                        z3="0.00133918"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.00001675"
                        y3="-2.68194829"
                        z3="-1.02492414"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.89944611"
                        y3="-2.68680588"
                        z3="0.51051906"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.89876031"
                        y3="-2.68693494"
                        z3="0.51089426"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.18000149"
                        y3="1.9264667"
                        z3="-0.00150637"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.17965796"
                        y3="1.92689938"
                        z3="-0.00145195"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.00029883"
                        y3="3.19716087"
                        z3="-0.00056188"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">154.98089999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H6Cl2/c1-5-6(8)3-2-4-7(5)9/h2-4H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,9,7,8,3,4,5,1,2/E:(3,4)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15ClClC3C3C3CC3C3C3HHHHHH/rB:;;s1s3;s2s3;s3;s4;s5;s7s8;s6;s6;s6;s7;s8;s9;/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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000008368</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Apr-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">39</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H6Cl2)]</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">#pfreq=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="-2.80808"
                        y3="-0.87456"
                        z3="-0.00703"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="2.8083"
                        y3="-0.87399"
                        z3="-0.00692"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.00009"
                        y3="-0.77908"
                        z3="0.01302"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.19526"
                        y3="-0.01051"
                        z3="0.0063"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.1953"
                        y3="-0.01028"
                        z3="0.00632"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.00021"
                        y3="-2.29263"
                        z3="0.01143"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.22305"
                        y3="1.3976"
                        z3="0.00182"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.22281"
                        y3="1.39784"
                        z3="0.00185"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.00019"
                        y3="2.10267"
                        z3="0.00134"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.00002"
                        y3="-2.68195"
                        z3="-1.02492"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.89945"
                        y3="-2.68681"
                        z3="0.51052"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.89876"
                        y3="-2.68694"
                        z3="0.51089"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.1800"
                        y3="1.92647"
                        z3="-0.00151"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.17966"
                        y3="1.9269"
                        z3="-0.00145"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.0003"
                        y3="3.19716"
                        z3="-0.00056"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
               </bondArray>
               <formula concise="C 7 H 6 Cl 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">154.98089999999996</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/C7H6Cl2/c1-5-6(8)3-2-4-7(5)9/h2-4H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,9,7,8,3,4,5,1,2/E:(3,4)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15ClClC3C3C3CC3C3C3HHHHHH/rB:;;s1s3;s2s3;s3;s4;s5;s7s8;s6;s6;s6;s7;s8;s9;/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-29883.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=000008368-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000008368</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">35 35 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">3 3 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">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">0.000792 0.000260 0.002870 0.001065</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.837421e-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">547.7103790802</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">118</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">264</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">118</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">41</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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="-2.808076"
                                 y3="-0.874564"
                                 z3="-0.007027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="2.808303"
                                 y3="-0.873986"
                                 z3="-0.006921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.000092"
                                 y3="-0.779077"
                                 z3="0.013024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.195261"
                                 y3="-0.010513"
                                 z3="0.006296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.195297"
                                 y3="-0.010276"
                                 z3="0.006323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.000214"
                                 y3="-2.292633"
                                 z3="0.011434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.223045"
                                 y3="1.397595"
                                 z3="0.001816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.222806"
                                 y3="1.397842"
                                 z3="0.001847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.000191"
                                 y3="2.102674"
                                 z3="0.001339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.000017"
                                 y3="-2.681948"
                                 z3="-1.024924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.899446"
                                 y3="-2.686806"
                                 z3="0.510519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.89876"
                                 y3="-2.686935"
                                 z3="0.510894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.180001"
                                 y3="1.926467"
                                 z3="-0.001506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.179658"
                                 y3="1.926899"
                                 z3="-0.001452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.000299"
                                 y3="3.197161"
                                 z3="-0.000562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 6 Cl 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">154.98089999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H6Cl2/c1-5-6(8)3-2-4-7(5)9/h2-4H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,9,7,8,3,4,5,1,2/E:(3,4)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15ClClC3C3C3CC3C3C3HHHHHH/rB:;;s1s3;s2s3;s3;s4;s5;s7s8;s6;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 5.616379 0.000000 2.809863 2.809885 0.000000 1.829736 4.095642 1.421128 0.000000 4.095628 1.829743 1.421132 2.390558 0.000000 3.146069 3.146150 1.513557 2.576288 2.576316 0.000000 2.770399 4.627302 2.496816 1.408389 2.798303 3.887703 0.000000 4.627301 2.770393 2.496824 2.798309 1.408394 3.887728 2.445851 0.000000 4.092461 4.092458 2.881775 2.427710 2.427710 4.395319 1.411562 1.411563 0.000000 3.491151 3.491637 2.167546 3.103010 3.103223 1.107070 4.380953 4.381114 4.893447 0.000000 4.159062 2.682871 2.166972 3.435780 2.739627 1.101397 4.630991 4.128881 4.899768 1.779489 0.000000 2.682987 4.158994 2.166964 2.739665 3.435720 1.101403 4.128887 4.630937 4.899737 1.779484 1.798206 0.000000 2.870589 5.720642 3.474620 2.172939 3.891487 4.749138 1.093381 3.443625 2.186922 5.199745 5.570229 4.815352 0.000000 5.720640 2.870572 3.474626 3.891491 2.172941 4.749168 3.443626 1.093379 2.186926 5.199981 4.815323 5.570154 4.359659 0.000000 4.945968 4.945960 3.976261 3.423033 3.423032 5.489807 2.175673 2.175670 1.094489 5.967683 5.974263 5.974228 2.523047 2.523050 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H6Cl2</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="2.808186"
                                 y3="-0.631616"
                                 z3="0.006925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-2.808193"
                                 y3="-0.631648"
                                 z3="0.00692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.000007"
                                 y3="-0.536429"
                                 z3="-0.013052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.195277"
                                 y3="0.232263"
                                 z3="-0.00616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.195281"
                                 y3="0.23224"
                                 z3="-0.006144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.00005"
                                 y3="-2.049986"
                                 z3="-0.011829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.222908"
                                 y3="1.640373"
                                 z3="-0.001339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.222943"
                                 y3="1.640354"
                                 z3="-0.001326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.000022"
                                 y3="2.345319"
                                 z3="-0.000669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.000307"
                                 y3="-2.439552"
                                 z3="1.024435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.899148"
                                 y3="-2.444136"
                                 z3="-0.510993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.899058"
                                 y3="-2.444069"
                                 z3="-0.5114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.179807"
                                 y3="2.169348"
                                 z3="0.002094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.179852"
                                 y3="2.169306"
                                 z3="0.002118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.000033"
                                 y3="3.439805"
                                 z3="0.001497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 6 Cl 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">154.98089999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H6Cl2/c1-5-6(8)3-2-4-7(5)9/h2-4H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,9,7,8,3,4,5,1,2/E:(3,4)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15ClClC3C3C3CC3C3C3HHHHHH/rB:;;s1s3;s2s3;s3;s4;s5;s7s8;s6;s6;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9843009 0.7964933 0.5703995</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= 2775 NPrTT= 13408 LenC2= 2598 LenP2D= 8941.</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= 118 RedAO= T EigKep= 7.02D-04 NBF= 118</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118</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= 116 116 116 116 116 MxSgAt= 15 MxSgA2= 15.</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">-1189.74417947653</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1189.77796406239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033784585867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1189.91208057920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.134116516809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1189.90506836207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.007012217134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1189.92088115156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015812789489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1189.92428404709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003402895534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1189.92430007206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016024967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1189.92430509045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005018390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1189.92428605327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000019037176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1189.92428624781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000194532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1189.92428614399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000103819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1189.92428629626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000152274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1189.92428629929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1189.92428629970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1189.92428629973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1189.92428629973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1189.92428630</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.185902024547e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.908107076690e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.845703867628e+02</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=25663987.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       61960 IEndB=       61960 NGot=   939524096 MDV=   914811406</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   914811406 LenY=   914797041</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=   7021 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=    15.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     16 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=111111111111111</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= 939523824 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=25651021.</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= 7021 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 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 0 Test12= 6.58D-15 2.08D-09 XBig12= 2.40D+02 9.21D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 45 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 1 Test12= 6.58D-15 2.08D-09 XBig12= 3.61D+01 1.12D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 2 Test12= 6.58D-15 2.08D-09 XBig12= 3.40D-01 1.12D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 3 Test12= 6.58D-15 2.08D-09 XBig12= 4.90D-04 4.35D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">34 vectors produced by pass 4 Test12= 6.58D-15 2.08D-09 XBig12= 1.21D-07 5.34D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 6.58D-15 2.08D-09 XBig12= 1.29D-11 4.97D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.58D-15 2.08D-09 XBig12= 1.57D-15 6.02D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 224 with 48 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 89.73 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">123.603 -0.001 105.623 0.000 -0.491 39.954</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">240.376 -0.002 200.367 0.000 -1.085 57.951</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">PT330.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-17T07:05:58.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="41">-100.71159 -100.71159 -9.97981 -9.97980 -9.95030 -9.93142 -9.93075 -9.93067 -9.90278 -9.19063 -9.19062 -7.01632 -7.01631 -7.00276 -7.00276 -7.00229 -7.00229 -0.83227 -0.79574 -0.75737 -0.71737 -0.67472 -0.63708 -0.55307 -0.55241 -0.47181 -0.45078 -0.41893 -0.39650 -0.39501 -0.38871 -0.36094 -0.34750 -0.33905 -0.33163 -0.31860 -0.28527 -0.28024 -0.27242 -0.23364 -0.22869</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="77">-0.05859 -0.05822 -0.04339 0.00089 0.07318 0.10111 0.12023 0.12062 0.13276 0.14719 0.15773 0.18328 0.19929 0.20755 0.23000 0.24018 0.25076 0.26788 0.27222 0.32523 0.33404 0.33988 0.34752 0.35232 0.35451 0.36347 0.38993 0.39236 0.40194 0.41628 0.41954 0.46001 0.50591 0.51390 0.52300 0.54146 0.58823 0.59249 0.65606 0.67800 0.68074 0.69267 0.71194 0.74630 0.75910 0.80037 0.88131 0.88780 0.91217 0.93676 1.01471 1.03037 1.07778 1.10081 1.12313 1.15522 1.15529 1.23072 1.27402 1.40709 5.87023 5.87479 5.89853 5.90833 5.91609 5.92202 8.79323 8.84327 22.24493 22.52185 22.53911 22.61137 22.62575 22.65751 22.75976 217.69127 217.75302</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="15">Cl Cl C C C C C C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="15">-0.056138 -0.056149 0.565131 -0.255554 -0.255581 -0.767387 -0.234150 -0.234153 -0.211019 0.253506 0.244381 0.244383 0.260820 0.260822 0.241086</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="9">1 2 3 4 5 6 7 8 9</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="9">Cl Cl C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="9">-0.056138 -0.056149 0.565131 -0.255554 -0.255581 -0.025116 0.026671 0.026669 0.030066</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.02127977e-05 4.98038011e-01 2.25549227e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.23602675e+02 -6.59533485e-04 1.05622941e+02 -8.31839543e-05 -4.90645844e-01 3.99538385e+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">-66.8624 -10.7603 -7.4062 -0.0023 -0.0015 0.0005 8.1868 98.9206 195.6175</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="39">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="39">-66.7652 98.9205 195.6171 203.8944 245.4786 294.6841 348.3407 380.6435 472.6770 504.2256 519.9992 566.3637 695.2022 719.1861 774.0293 793.4152 892.8399 965.5809 999.7245 1038.3785 1042.0205 1069.3667 1155.4429 1204.9412 1217.0376 1356.1469 1400.7078 1412.5505 1435.2933 1464.2621 1469.8881 1562.2048 1593.4645 2990.3694 3078.4944 3119.3369 3149.6950 3170.3018 3181.7081</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="39">1.0676 5.6777 4.5580 15.5332 3.9596 3.3227 14.3805 6.1177 4.3241 3.2448 5.4760 6.3352 2.9326 7.2474 1.3895 4.8899 1.3582 1.3297 1.4859 1.5556 4.7268 2.5400 1.2760 1.4929 2.5737 7.3401 1.2527 2.1654 2.7575 1.0837 1.1109 5.9034 7.9986 1.0416 1.0912 1.1005 1.0873 1.0930 1.0999</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="39">0.0028 0.0327 0.1028 0.3805 0.1406 0.1700 1.0281 0.5222 0.5692 0.4861 0.8724 1.1973 0.8351 2.2086 0.4905 1.8136 0.6379 0.7304 0.8750 0.9883 3.0239 1.7113 1.0037 1.2771 2.2460 7.9536 1.4481 2.5456 3.3469 1.3690 1.4141 8.4885 11.9660 5.4876 6.0932 6.3090 6.3552 6.4726 6.5601</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="39">0.7656 1.1239 0.0007 0.8017 7.5966 0.9711 4.0187 6.6441 1.6678 0.2579 0.0282 0.8940 15.4413 74.3790 63.1890 0.1179 0.0005 0.4759 52.5517 11.3569 13.0624 17.9727 1.9698 4.0006 0.4271 8.2124 25.8346 43.2018 14.9162 21.3913 21.4904 57.5800 7.5241 10.8594 12.6540 3.6135 3.8982 1.3619 6.4428</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="15">17 17 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="1755">-0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.66 0.00 0.00 -0.19 -0.04 0.49 -0.19 0.04 -0.49 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.01 0.18 0.01 -0.01 0.18 0.00 0.01 -0.17 0.00 0.01 -0.07 0.00 0.01 -0.07 0.00 0.01 -0.40 0.00 0.01 -0.06 0.00 0.01 -0.06 0.00 0.01 -0.11 0.00 -0.17 -0.47 0.00 0.10 -0.47 0.00 0.10 -0.47 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.12 0.00 0.00 -0.09 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.16 0.00 0.00 -0.16 -0.01 0.00 0.00 0.00 0.00 0.34 0.00 0.00 -0.34 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.60 0.00 0.00 -0.60 0.00 0.00 0.00 0.30 0.27 0.01 -0.30 0.27 0.01 0.00 -0.25 0.01 0.00 -0.19 0.02 0.00 -0.19 0.02 0.00 -0.26 -0.05 -0.03 -0.20 -0.01 0.03 -0.20 -0.01 0.00 -0.18 -0.03 0.00 -0.32 -0.08 -0.01 -0.23 -0.08 0.01 -0.23 -0.08 -0.02 -0.21 -0.02 0.02 -0.21 -0.02 0.00 -0.18 -0.05 -0.01 -0.01 -0.05 0.01 -0.01 -0.05 0.00 0.01 0.28 0.00 0.01 0.24 0.00 0.01 0.24 0.00 0.00 -0.15 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.19 0.00 -0.37 -0.29 0.00 0.18 -0.29 0.00 0.18 -0.29 0.00 0.01 -0.16 0.00 0.01 -0.16 0.00 0.01 -0.48 -0.07 -0.08 -0.01 -0.07 0.08 0.01 0.06 0.00 0.00 0.02 0.07 0.00 0.02 -0.07 0.00 0.33 0.00 0.00 -0.02 0.07 0.00 -0.02 -0.07 0.00 -0.06 0.00 0.00 0.12 0.00 0.00 0.54 -0.17 -0.25 0.54 0.17 0.25 -0.04 0.11 0.00 -0.04 -0.11 0.00 -0.13 0.00 0.00 0.33 -0.20 0.00 -0.33 -0.20 0.00 0.00 0.26 -0.01 0.17 0.10 0.00 -0.17 0.10 0.00 0.00 0.31 0.00 0.10 0.11 0.00 -0.10 0.11 0.00 0.00 0.02 -0.01 0.00 0.32 0.00 0.00 0.30 0.01 0.00 0.30 0.01 0.03 0.24 0.00 -0.03 0.24 0.00 0.00 0.02 -0.01 0.13 -0.13 0.00 0.13 0.13 0.00 0.09 0.00 0.00 0.07 0.05 0.00 0.07 -0.05 0.00 -0.13 0.00 0.00 -0.21 0.09 0.00 -0.21 -0.09 0.00 -0.31 0.00 0.00 -0.13 0.00 0.00 -0.24 0.16 0.07 -0.24 -0.16 -0.07 -0.31 0.27 -0.01 -0.31 -0.27 0.01 -0.38 0.00 0.00 0.09 -0.02 0.00 0.09 0.02 0.00 -0.20 0.00 0.00 -0.13 -0.16 0.00 -0.13 0.16 0.00 0.14 0.00 0.00 -0.12 -0.19 0.00 -0.12 0.19 0.00 -0.02 0.00 0.00 0.26 0.00 0.00 0.33 -0.35 -0.06 0.33 0.35 0.06 -0.09 -0.26 -0.01 -0.09 0.26 0.01 0.21 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.25 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 -0.01 -0.01 0.00 0.01 -0.18 0.00 0.01 -0.18 0.00 0.01 0.25 0.00 -0.34 -0.14 0.00 0.15 -0.15 0.00 0.15 -0.15 0.00 0.01 -0.34 0.00 0.01 -0.34 0.00 0.01 0.58 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.43 0.00 0.00 0.43 0.00 0.00 0.00 0.00 0.00 0.14 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.55 0.00 0.00 -0.55 0.00 0.00 0.00 -0.06 0.05 0.00 0.06 0.05 0.00 0.00 0.19 0.01 0.09 -0.08 0.00 -0.09 -0.08 0.00 0.00 0.37 0.00 0.09 -0.18 -0.01 -0.09 -0.18 -0.01 0.00 -0.40 0.01 0.00 0.35 -0.01 0.01 0.36 0.00 -0.01 0.36 0.00 0.01 -0.04 -0.03 -0.01 -0.04 -0.03 0.00 -0.40 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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               <property>
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      </module>
   </module>
</module>
