<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000035361</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="2.3945"
                        y3="2.6986"
                        z3="0.0013"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="2.3955"
                        y3="-2.6989"
                        z3="-0.0006"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-2.5966"
                        y3="-1.2519"
                        z3="-0.0010"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-2.5963"
                        y3="0.6262"
                        z3="1.0837"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-2.5731"
                        y3="0.6297"
                        z3="-1.0907"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.5574"
                        y3="-0.0008"
                        z3="0.0017"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.1402"
                        y3="-1.2086"
                        z3="0.0009"/>
                  <atom elementType="C" id="a8" x3="0.1399" y3="1.2073" z3="0.0017"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.0489"
                        y3="-0.0006"
                        z3="0.0005"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.5347"
                        y3="1.2076"
                        z3="0.0013"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.5351"
                        y3="-1.2084"
                        z3="0.0005"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.2323"
                        y3="-0.0002"
                        z3="0.0007"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.3986"
                        y3="-2.1530"
                        z3="0.0005"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.4086"
                        y3="2.1467"
                        z3="0.0019"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.3203"
                        y3="-0.0001"
                        z3="0.0003"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
               </bondArray>
               <formula concise="C 7 H 3 Cl 2 F 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">211.97610959999992</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/C7H3Cl2F3/c8-5-1-4(7(10,11)12)2-6(9)3-5/h1-3H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,12,6,11,10,9,2,1,3,4,5/E:(1,2)(5,6)(8,9)(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClFFFC3C3C3CC3C3C3HHH/rB:;;;;;s6;s6;s3s4s5s6;s1s8;s2s7;s10s11;s7;s8;s12;/rC:;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2758.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=000035361.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000035361</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 19 19 19 12 12 12 12 12 12 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">3 3 1 1 1 0 0 0 0 0 0 0 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 4 5 6 6 6 7 7 8 8 10 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="15">10 11 9 9 9 7 8 9 11 13 10 14 12 12 15</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="15">1.7211 1.721 1.3659 1.366 1.3648 1.3948 1.3949 1.4915 1.3949 1.0873 1.3948 1.0878 1.3948 1.3949 1.088</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">7 7 8 6 6 11 6 6 10 3 3 3 4 4 5 1 1 8 2 2 7 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="24">8 9 9 11 13 13 10 14 14 4 5 6 5 6 6 8 12 12 7 12 12 11 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="24">119.9972 120.0175 119.9853 120.0016 120.2845 119.7139 120.0053 119.7271 120.2676 105.1026 105.5559 113.6316 105.5559 113.5886 112.6301 119.9826 120.0198 119.9975 119.9877 120.0167 119.9956 120.0028 120.0046 119.9926</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">8 8 9 9 7 7 9 9 7 7 7 8 8 8 6 6 13 13 6 6 14 14 1 1 8 8 2 2 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="30">7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="30">11 13 11 13 10 14 10 14 3 4 5 3 4 5 2 12 2 12 1 12 1 12 11 15 11 15 10 15 10 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="30">0.019 -179.9758 179.9278 -0.067 -0.019 179.9742 -179.9278 0.0654 0.0161 120.1077 -119.9539 179.9249 -59.9835 59.9549 -179.9957 -0.0095 -0.0008 179.9853 180.0 0.0095 0.0069 -179.9836 -179.9905 0.0041 0.0 179.9947 179.9862 -0.0085 0.0 -179.9947</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= 3741 NPrTT= 18787 LenC2= 3315 LenP2D= 11316.</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= 142 RedAO= T EigKep= 6.36D-04 NBF= 142</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142</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">0.00878 0.01660 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.10561 0.10777 0.15345 0.16000 0.16006 0.16263 0.23514 0.23902 0.24997 0.25000 0.25000 0.25003 0.25182 0.27158 0.31724 0.33468 0.35030 0.35076 0.35118 0.37048 0.42441 0.42624 0.46305 0.46481 0.46501 0.48669 0.51507 0.51883 0.52550</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.33271760D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00118212 0.00000131 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000098 0.00000022 0.00000022</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">3.42583 3.42604 2.66854 2.68527 2.68543 2.66680 2.67432 2.84564 2.66085 2.06459 2.65703 2.06612 2.66512 2.66106 2.06537 2.12467 2.09773 2.06079 2.05939 2.10987 2.11392 2.05935 2.11488 2.10896 1.86225 1.86177 1.96940 1.84336 1.95903 1.95958 2.07948 2.07027 2.13343 2.07714 2.07181 2.13424 2.05530 2.11369 2.11419 0.00019 -3.14159 -3.14127 0.00014 -0.00015 -3.14159 3.14131 -0.00013 -0.00006 2.10488 -2.10477 -3.14152 -1.03659 1.03696 3.14151 -0.00014 0.00011 -3.14154 -3.14150 0.00006 -0.00007 3.14149 3.14155 -0.00010 -0.00001 3.14153 3.14158 0.00005 0.00005 -3.14149</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="69">0.00015 0.00017 -0.00122 -0.00087 -0.00091 0.00036 0.00022 0.00020 -0.00020 -0.00022 -0.00027 -0.00014 -0.00009 -0.00014 -0.00020 -0.00060 0.00027 0.00034 0.00025 -0.00010 -0.00015 0.00027 -0.00024 -0.00003 -0.00036 -0.00028 0.00069 -0.00030 0.00014 0.00002 -0.00009 -0.00008 0.00017 -0.00010 -0.00003 0.00014 -0.00022 0.00010 0.00012 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00013 -0.00014 0.00001 0.00013 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="69">-0.00039 -0.00039 0.00003 -0.00010 -0.00009 0.00007 0.00001 0.00039 0.00014 0.00005 0.00013 0.00007 0.00008 0.00010 0.00009 -0.00011 0.00010 0.00001 0.00016 -0.00004 -0.00012 0.00018 -0.00006 -0.00012 -0.00007 -0.00007 0.00015 -0.00010 0.00003 0.00004 0.00011 0.00014 -0.00025 0.00013 0.00012 -0.00025 0.00027 -0.00014 -0.00013 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 0.00004 -0.00005 0.00000 0.00003 -0.00006 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="69">0.00126 0.00132 -0.00230 -0.00136 -0.00145 0.00068 0.00048 -0.00040 -0.00065 -0.00069 -0.00081 -0.00054 -0.00030 -0.00044 -0.00076 -0.00204 0.00072 0.00132 0.00082 -0.00032 -0.00050 0.00079 -0.00108 0.00029 -0.00048 -0.00012 0.00237 -0.00139 -0.00010 -0.00051 -0.00054 -0.00050 0.00104 -0.00064 -0.00030 0.00094 -0.00155 0.00071 0.00084 -0.00016 0.00006 -0.00025 -0.00003 0.00013 -0.00004 0.00022 0.00005 0.00015 0.00117 -0.00104 0.00006 0.00108 -0.00113 0.00008 0.00012 -0.00014 -0.00010 -0.00012 -0.00006 0.00005 0.00011 0.00008 0.00011 0.00003 0.00005 -0.00002 -0.00004 -0.00006 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="69">0.00087 0.00093 -0.00227 -0.00146 -0.00154 0.00074 0.00049 -0.00001 -0.00052 -0.00064 -0.00067 -0.00047 -0.00022 -0.00034 -0.00067 -0.00215 0.00082 0.00133 0.00098 -0.00036 -0.00062 0.00097 -0.00114 0.00017 -0.00056 -0.00018 0.00252 -0.00149 -0.00007 -0.00048 -0.00043 -0.00036 0.00079 -0.00051 -0.00019 0.00070 -0.00128 0.00058 0.00070 -0.00018 0.00005 -0.00028 -0.00005 0.00014 -0.00003 0.00024 0.00006 0.00015 0.00121 -0.00109 0.00005 0.00111 -0.00119 0.00009 0.00013 -0.00014 -0.00009 -0.00012 -0.00006 0.00006 0.00011 0.00008 0.00011 0.00002 0.00005 -0.00001 -0.00004 -0.00006 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="69">3.42670 3.42697 2.66628 2.68381 2.68389 2.66754 2.67481 2.84563 2.66034 2.06394 2.65636 2.06565 2.66490 2.66072 2.06470 2.12252 2.09855 2.06212 2.06037 2.10951 2.11331 2.06032 2.11374 2.10913 1.86169 1.86159 1.97192 1.84186 1.95896 1.95910 2.07905 2.06991 2.13422 2.07663 2.07162 2.13493 2.05402 2.11427 2.11490 0.00001 -3.14154 -3.14154 0.00008 -0.00001 3.14156 3.14155 -0.00006 0.00010 2.10608 -2.10586 -3.14146 -1.03548 1.03577 -3.14158 -0.00001 -0.00003 3.14155 3.14156 -0.00001 -0.00001 -3.14158 -3.14155 0.00001 0.00001 3.14158 3.14157 0.00000 -0.00001 -3.14157</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">0.001220 0.000280 0.006001 0.001182</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">-6.749190e-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 4 5 6 6 6 7 7 8 8 10 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="15">10 11 9 9 9 7 8 9 11 13 10 14 12 12 15</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="15">1.8129 1.813 1.4121 1.421 1.4211 1.4112 1.4152 1.5058 1.4081 1.0925 1.406 1.0933 1.4103 1.4082 1.0929</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="15">-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0012|-DE/DX =   -0.0009|-DE/DX =   -0.0009|-DE/DX =    0.0004|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">7 7 8 6 6 11 6 6 10 3 3 3 4 4 5 1 1 8 2 2 7 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="24">8 9 9 11 13 13 10 14 14 4 5 6 5 6 6 8 12 12 7 12 12 11 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="24">121.7347 120.1908 118.0744 117.9943 120.8868 121.119 117.9918 121.1736 120.8346 106.6988 106.6716 112.8382 105.6165 112.2442 112.2754 119.1456 118.6179 122.2366 119.0115 118.7058 122.2827 117.7599 121.1057 121.1343</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =   -0.0006|-DE/DX =    0.0003|-DE/DX =    0.0003|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0004|-DE/DX =   -0.0003|-DE/DX =    0.0007|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-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">8 8 9 9 7 7 9 9 7 7 7 8 8 8 6 6 13 13 6 6 14 14 1 1 8 8 2 2 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="29">7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="29">11 13 11 13 10 14 10 14 3 4 5 3 4 5 2 12 2 12 1 12 1 12 11 15 11 15 10 15 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="29">0.011 -179.9999 -179.9813 0.0078 -0.0087 180.0003 179.9837 -0.0074 -0.0032 120.6005 -120.5943 -179.9957 -59.392 59.4132 -180.0045 -0.008 0.0064 180.0029 180.0051 0.0033 -0.0039 -180.0056 -180.0022 -0.0055 -0.0005 179.9963 179.9994 0.0027 0.0029</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="2.3945"
                                 y3="2.6986"
                                 z3="0.0013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="2.3955"
                                 y3="-2.6989"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-2.5966"
                                 y3="-1.2519"
                                 z3="-0.0010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-2.5963"
                                 y3="0.6262"
                                 z3="1.0837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-2.5731"
                                 y3="0.6297"
                                 z3="-1.0907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.5574"
                                 y3="-0.0008"
                                 z3="0.0017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.1402"
                                 y3="-1.2086"
                                 z3="0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="0.1399" y3="1.2073" z3="0.0017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.0489"
                                 y3="-0.0006"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.5347"
                                 y3="1.2076"
                                 z3="0.0013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.5351"
                                 y3="-1.2084"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.2323"
                                 y3="-0.0002"
                                 z3="0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.3986"
                                 y3="-2.1530"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.4086"
                                 y3="2.1467"
                                 z3="0.0019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.3203"
                                 y3="-0.0001"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 3 Cl 2 F 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">211.97610959999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H3Cl2F3/c8-5-1-4(7(10,11)12)2-6(9)3-5/h1-3H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,12,6,11,10,9,2,1,3,4,5/E:(1,2)(5,6)(8,9)(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClFFFC3C3C3CC3C3C3HHH/rB:;;;;;s6;s6;s3s4s5s6;s1s8;s2s7;s10s11;s7;s8;s12;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 5.397500 0.000000 6.365339 5.197583 0.000000 5.511308 6.095085 2.168832 0.000000 5.490889 6.079053 2.174492 2.174527 0.000000 4.000059 3.999921 2.392404 2.391854 2.377796 0.000000 4.510885 2.703216 2.737143 3.468051 3.454408 1.394786 0.000000 2.703183 4.510669 3.679144 2.999199 2.981162 1.394895 2.415900 0.000000 5.198989 5.199376 1.365917 1.365960 1.364837 1.491500 2.500285 2.499974 0.000000 1.721144 4.000215 4.807992 4.309846 4.289575 2.416012 2.789741 1.394800 3.781790 0.000000 4.000402 1.721011 4.131929 4.648392 4.631051 2.415958 1.394900 2.789658 3.782041 2.416000 0.000000 2.703670 2.703630 4.988490 4.988050 4.967877 2.789700 2.416012 2.415822 4.281200 1.394786 1.394932 0.000000 5.598163 2.846929 2.375539 3.705018 3.696294 2.158051 1.087289 3.403175 2.712253 3.877020 2.152084 3.399439 0.000000 2.856915 5.598466 4.042009 2.875455 2.860092 2.152649 3.399885 1.087807 2.702126 2.158315 3.877456 3.403459 4.299712 0.000000 2.853084 2.852854 6.047868 6.047492 6.026532 3.877700 3.401986 3.401876 5.369200 2.155669 2.155673 1.088000 4.297115 4.302726 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7449538 0.5081528 0.3192300</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="48">-10.16551 -9.99733 -9.99658 -9.96785 -9.95278 -9.95217 -9.95075 -9.21664 -9.21655 -7.04222 -7.04212 -7.02846 -7.02838 -7.02775 -7.02766 -1.23617 -1.14178 -1.13913 -0.87470 -0.84638 -0.80743 -0.73977 -0.70341 -0.66679 -0.59917 -0.58530 -0.54198 -0.54067 -0.53278 -0.48867 -0.47680 -0.44454 -0.42961 -0.41329 -0.41003 -0.40564 -0.38837 -0.37586 -0.37376 -0.36855 -0.35734 -0.35639 -0.35467 -0.31487 -0.30341 -0.29612 -0.26348 -0.24861</array>
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                        <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="142">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="142">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   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="142">0.74382 1.22403 0.97455 1.00965 1.09189 0.92393 1.79855 1.78776 1.80237 0.22705 0.22786 0.22742 0.87682 0.74035 0.91792 0.83487 0.61405 0.95310 0.74382 1.22403 0.97455 1.00965 1.09185 0.92397 1.79855 1.78778 1.80235 0.22705 0.22786 0.22742 0.87684 0.74066 0.91762 0.83453 0.61469 0.95290 1.13097 0.86126 1.02896 0.90108 1.36071 1.16401 1.41129 0.45783 0.33466 0.49817 1.13098 0.86126 1.02922 0.90423 1.36290 1.34641 1.22370 0.45638 0.45528 0.37313 1.13098 0.86126 1.02921 0.90398 1.36908 1.34432 1.22012 0.45926 0.45435 0.37045 1.17425 0.81405 0.75943 0.36112 0.87836 0.94555 0.82947 -0.10197 -0.23067 0.22894 1.17431 0.81399 0.74917 0.55639 0.91715 0.95461 0.77205 0.02918 0.19692 0.21177 1.17430 0.81399 0.75057 0.53336 0.91615 0.95089 0.77741 0.03747 0.15999 0.20668 1.17469 0.81379 0.82301 0.26017 0.93362 0.70984 0.71594 0.11190 0.10701 0.08006 1.17435 0.81399 0.75413 0.58851 0.92705 0.84722 0.83182 -0.03055 -0.05500 0.24989 1.17435 0.81399 0.75358 0.59219 0.92862 0.84670 0.83115 -0.01900 -0.07022 0.25046 1.17433 0.81402 0.75304 0.50422 0.96054 0.89647 0.78015 0.18246 -0.08195 0.20122 0.51009 0.19790 0.51132 0.20351 0.51013 0.20680</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.0769 -0.0210 0.0058</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0770</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-85.0901 -80.3753 -83.2052</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0311 0.0033 0.0073</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.1999 2.5149 -0.3150 0.0311 0.0033 0.0073</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-78.1190 1.4119 -0.0181 -43.1475 0.0241 -0.0909 -35.2884 -1.5842 -0.0044 -0.0064</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2047.7168 -1417.6800 -151.2123 0.1652 0.2878 -3.1815 -0.1161 -0.0877 -0.1288 -598.4123 -382.2694 -272.0398 -0.0600 -0.0476 3.5947</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="2.428662"
                                 y3="2.774242"
                                 z3="0.003136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="2.459341"
                                 y3="-2.771706"
                                 z3="0.001423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-2.632913"
                                 y3="-1.293989"
                                 z3="-0.002537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-2.599345"
                                 y3="0.676396"
                                 z3="1.13013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-2.598443"
                                 y3="0.676745"
                                 z3="-1.133897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.563135"
                                 y3="-0.017904"
                                 z3="-0.00063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.131491"
                                 y3="-1.24632"
                                 z3="-0.000434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.118174"
                                 y3="1.22249"
                                 z3="0.000345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.068867"
                                 y3="0.000603"
                                 z3="-0.001725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.524081"
                                 y3="1.203181"
                                 z3="0.00172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.539077"
                                 y3="-1.209649"
                                 z3="0.00101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.259917"
                                 y3="0.000038"
                                 z3="0.002076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.408596"
                                 y3="-2.196021"
                                 z3="-0.001196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.429285"
                                 y3="2.168895"
                                 z3="0.000187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.352841"
                                 y3="0.0066"
                                 z3="0.003092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 3 Cl 2 F 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">211.97610959999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H3Cl2F3/c8-5-1-4(7(10,11)12)2-6(9)3-5/h1-3H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,12,6,11,10,9,2,1,3,4,5/E:(1,2)(5,6)(8,9)(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClFFFC3C3C3CC3C3C3HHH/rB:;;;;;s6;s6;s3s4s5s6;s1s8;s2s7;s10s11;s7;s8;s12;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 5.546033 0.000000 6.493849 5.302331 0.000000 5.563446 6.225246 2.272989 0.000000 5.564542 6.225910 2.272654 2.264027 0.000000 4.092303 4.088862 2.431538 2.430395 2.430907 0.000000 4.630543 2.783108 2.764816 3.525972 3.526395 1.411210 0.000000 2.783217 4.629758 3.728425 2.993250 2.994053 1.415189 2.468846 0.000000 5.284020 5.309462 1.412132 1.420984 1.421067 1.505846 2.529110 2.505227 0.000000 1.812871 4.083435 4.849378 4.307372 4.308360 2.418165 2.817688 1.406039 3.788863 0.000000 4.082003 1.812984 4.172843 4.686002 4.686744 2.416517 1.408064 2.816782 3.805519 2.412877 0.000000 2.779332 2.778909 5.061058 5.034123 5.035080 2.823110 2.466498 2.466060 4.328786 1.410322 1.408174 0.000000 5.723073 2.925147 2.400259 3.785506 3.785660 2.183592 1.092532 3.458858 2.753481 3.910220 2.183200 3.455958 0.000000 2.921355 5.723085 4.104577 2.865917 2.866689 2.190892 3.460949 1.093341 2.718404 2.179047 3.910116 3.454816 4.364965 0.000000 2.917867 2.918447 6.125423 6.094864 6.095870 3.916055 3.456431 3.455642 5.421714 2.185446 2.183806 1.092944 4.358895 4.356605 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7051645 0.4940682 0.3077463</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= 135 135 135 135 135 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= 3741 NPrTT= 18787 LenC2= 3300 LenP2D= 11207.</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= 142 RedAO= T EigKep= 8.01D-04 NBF= 142</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142</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= 135 135 135 135 135 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">-1487.17483767116</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.21070647394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035868802780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.39180411161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.181097637667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.39116091429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000643197313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.39617169664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005010782341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.39621984519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048148551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.39626952369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049678505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.39640956265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000140038959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.39640968320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000120549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.39640975943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.39640988641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000126971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.39640989972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.39640989983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.39640989986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.39640989987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-1487.39640990</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">1.483246185911e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.262002149572e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.421540061735e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=53089589.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       80776 IEndB=       80776 NGot=   939524096 MDV=   887896540</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   887896540 LenY=   887875935</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=  10153 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">8.17105676e-01 -8.25091867e-03 2.29761076e-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 9 9 9 6 6 6 6 6 6 6 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020891145 0.035474467 0.000002637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020882848 -0.035563154 -0.000024291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009394123 -0.041006020 -0.000573842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010747249 0.023713802 0.037055139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012099544 0.023584293 -0.037919968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004939711 -0.004975873 0.001042987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007805658 -0.015689790 0.000089053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009836514 0.016413224 0.000062059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019889401 -0.004210346 0.000289286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018072284 -0.026011601 -0.000023959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016264120 0.027903107 -0.000042093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017050062 -0.001002496 0.000006170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002627382 -0.003574312 0.000025838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001322253 0.004898442 0.000010575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004515960 0.000046257 0.000000410</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.041006020</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016929927</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.41148271679</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.41155081696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068100172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.41153927736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011539598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.41156100534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021727984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.41168542382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000124418473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.41168535429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000069521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.41168554098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000186689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.41168574241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000201429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.41168575728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.41168575730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.41168575735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.41168575734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</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">-1487.41168576</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.482317390519e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.223457576024e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.402897685505e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=53089589.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       80776 IEndB=       80776 NGot=   939524096 MDV=   887896540</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   887896540 LenY=   887875935</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=  10153 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="142">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142</array>
                     <array dataType="xsd:string" dictRef="x:label" size="142">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="142">-100.733820 -100.733795 -24.323785 -24.316878 -24.316847 -10.171531 -10.009156 -10.008900 -9.980916 -9.965023 -9.963921 -9.963421 -9.212779 -9.212748 -7.038818 -7.038801 -7.024713 -7.024678 -7.024223 -7.024200 -1.203964 -1.130361 -1.123201 -0.862234 -0.822176 -0.798359 -0.740731 -0.708167 -0.669509 -0.593858 -0.586651 -0.532419 -0.530434 -0.526767 -0.490355 -0.473383 -0.437633 -0.427520 -0.406854 -0.403681 -0.400576 -0.392974 -0.374672 -0.373815 -0.371076 -0.358473 -0.358285 -0.343224 -0.312499 -0.300998 -0.295173 -0.268308 -0.255305 -0.105261 -0.086660 -0.061140 -0.024698 0.018816 0.022284 0.028000 0.084992 0.092478 0.114254 0.124975 0.149490 0.150853 0.184614 0.228245 0.228827 0.231263 0.267258 0.268110 0.278643 0.301848 0.314739 0.317455 0.327072 0.344735 0.361410 0.363786 0.373519 0.376598 0.404697 0.409856 0.412253 0.453493 0.479571 0.489447 0.530479 0.560592 0.578960 0.595571 0.620206 0.650465 0.664359 0.675476 0.721979 0.726118 0.744511 0.755266 0.782427 0.794420 0.845983 0.859475 0.867936 0.917819 0.938815 0.946585 0.982077 1.016941 1.035151 1.052130 1.069078 1.102311 1.119843 1.168365 1.226246 1.281594 1.371932 1.750876 1.845166 2.170031 5.841614 5.851105 5.869309 5.877537 5.880527 5.888778 8.749056 8.822497 22.169429 22.370545 22.471027 22.507653 22.608884 22.635832 22.727095 52.881219 52.919919 53.045434 217.644946 217.732711</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="142">137.016856 137.016857 37.166595 37.166856 37.167105 15.965117 15.956386 15.956323 15.953747 15.954015 15.953736 15.953836 21.398184 21.398154 20.478786 20.478775 20.497767 20.497782 20.497957 20.497956 3.296752 3.866544 3.881141 1.781719 2.545144 2.300596 2.272710 2.106064 2.213846 2.292722 1.922017 2.511434 2.714357 1.752466 1.469713 1.616269 2.029668 1.709709 2.472141 3.011743 1.900120 1.951521 3.291520 3.088392 1.885408 3.507554 2.670408 1.737500 1.904798 2.417241 2.429935 1.826484 1.808271 1.715153 1.620565 2.766857 2.831056 2.396930 3.162854 4.142039 2.568637 1.525026 1.473079 1.462062 1.474537 1.318624 2.363117 1.102709 1.419802 1.184233 1.448091 1.280312 1.850442 1.416439 2.222851 1.365654 2.080219 1.502760 2.394449 2.593175 1.592246 1.881361 2.271431 2.336201 1.600952 1.604529 2.095730 2.469457 3.274875 2.146361 2.351226 3.091550 2.968134 3.259782 3.121271 3.212285 2.960907 2.865386 2.864542 3.365090 2.845069 3.054756 2.835149 3.347058 2.951728 2.907737 3.472848 3.138991 3.182093 3.144819 3.271713 3.399722 3.431091 3.756986 3.376926 3.341186 2.774959 2.989670 3.096490 6.302311 6.365811 6.473484 16.517663 16.516287 16.540770 16.561165 16.555547 16.527926 34.840148 34.891573 57.405941 57.395555 57.404607 57.404514 57.395055 57.398748 57.384101 135.443210 135.437263 135.431922 561.883377 561.979790</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.482317390519D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT308.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri May  5 16:12:45 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 F F F C C C C C C C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">0.024001 0.023866 -0.148935 -0.143505 -0.143021 0.341464 -0.375539 -0.320808 0.269967 -0.101413 -0.101818 -0.184508 0.292009 0.285168 0.283073</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="48">-10.17153 -10.00916 -10.00890 -9.98092 -9.96502 -9.96392 -9.96342 -9.21278 -9.21275 -7.03882 -7.03880 -7.02471 -7.02468 -7.02422 -7.02420 -1.20396 -1.13036 -1.12320 -0.86223 -0.82218 -0.79836 -0.74073 -0.70817 -0.66951 -0.59386 -0.58665 -0.53242 -0.53043 -0.52677 -0.49036 -0.47338 -0.43763 -0.42752 -0.40685 -0.40368 -0.40058 -0.39297 -0.37467 -0.37381 -0.37108 -0.35847 -0.35829 -0.34322 -0.31250 -0.30100 -0.29517 -0.26831 -0.25530</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="89">-0.10526 -0.08666 -0.06114 -0.02470 0.01882 0.02228 0.02800 0.08499 0.09248 0.11425 0.12498 0.14949 0.15085 0.18461 0.22825 0.22883 0.23126 0.26726 0.26811 0.27864 0.30185 0.31474 0.31746 0.32707 0.34473 0.36141 0.36379 0.37352 0.37660 0.40470 0.40986 0.41225 0.45349 0.47957 0.48945 0.53048 0.56059 0.57896 0.59557 0.62021 0.65046 0.66436 0.67548 0.72198 0.72612 0.74451 0.75527 0.78243 0.79442 0.84598 0.85947 0.86794 0.91782 0.93881 0.94659 0.98208 1.01694 1.03515 1.05213 1.06908 1.10231 1.11984 1.16837 1.22625 1.28159 1.37193 1.75088 1.84517 2.17003 5.84161 5.85110 5.86931 5.87754 5.88053 5.88878 8.74906 8.82250 22.16943 22.37055 22.47103 22.50765 22.60888 22.63583 22.72709 52.88122 52.91992 53.04543 217.64495 217.73271</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="142">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="142">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="142">-100.73382 -100.73379 -24.32379 -24.31688 -24.31685 -10.17153 -10.00916 -10.00890 -9.98092 -9.96502 -9.96392 -9.96342 -9.21278 -9.21275 -7.03882 -7.03880 -7.02471 -7.02468 -7.02422 -7.02420 -1.20396 -1.13036 -1.12320 -0.86223 -0.82218 -0.79836 -0.74073 -0.70817 -0.66951 -0.59386 -0.58665 -0.53242 -0.53043 -0.52677 -0.49036 -0.47338 -0.43763 -0.42752 -0.40685 -0.40368 -0.40058 -0.39297 -0.37467 -0.37381 -0.37108 -0.35847 -0.35829 -0.34322 -0.31250 -0.30100 -0.29517 -0.26831 -0.25530 -0.10526 -0.08666 -0.06114 -0.02470 0.01882 0.02228 0.02800 0.08499 0.09248 0.11425 0.12498 0.14949 0.15085 0.18461 0.22825 0.22883 0.23126 0.26726 0.26811 0.27864 0.30185 0.31474 0.31746 0.32707 0.34473 0.36141 0.36379 0.37352 0.37660 0.40470 0.40986 0.41225 0.45349 0.47957 0.48945 0.53048 0.56059 0.57896 0.59557 0.62021 0.65046 0.66436 0.67548 0.72198 0.72612 0.74451 0.75527 0.78243 0.79442 0.84598 0.85947 0.86794 0.91782 0.93881 0.94659 0.98208 1.01694 1.03515 1.05213 1.06908 1.10231 1.11984 1.16837 1.22625 1.28159 1.37193 1.75088 1.84517 2.17003 5.84161 5.85110 5.86931 5.87754 5.88053 5.88878 8.74906 8.82250 22.16943 22.37055 22.47103 22.50765 22.60888 22.63583 22.72709 52.88122 52.91992 53.04543 217.64495 217.73271</array>
                        <matrix cols="142"
                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="142">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="142">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   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="142">0.74384 1.22400 0.97482 1.01003 1.09273 0.92886 1.79803 1.78673 1.80252 0.22746 0.22840 0.22769 0.86577 0.72127 0.91640 0.85639 0.64532 0.96984 0.74384 1.22400 0.97482 1.01003 1.09271 0.92901 1.79785 1.78693 1.80250 0.22747 0.22839 0.22770 0.86341 0.72380 0.91617 0.85264 0.64958 0.96976 1.13103 0.86123 1.03130 0.91107 1.36315 1.14005 1.40708 0.46497 0.34993 0.50121 1.13104 0.86123 1.03152 0.91484 1.37105 1.33061 1.20321 0.46954 0.46045 0.38678 1.13104 0.86123 1.03152 0.91484 1.37115 1.33061 1.20309 0.46964 0.46044 0.38675 1.17430 0.81408 0.75951 0.38324 0.86444 0.93520 0.82642 -0.11636 -0.21536 0.23755 1.17435 0.81402 0.75078 0.56742 0.90895 0.94934 0.76673 0.02996 0.18529 0.21165 1.17435 0.81402 0.75225 0.54775 0.90898 0.94504 0.77039 0.03720 0.15317 0.20675 1.17489 0.81373 0.81651 0.34872 0.90697 0.68462 0.69185 0.10788 0.10033 0.07763 1.17449 0.81399 0.75250 0.62590 0.90820 0.81029 0.81988 -0.05753 -0.04751 0.24966 1.17449 0.81399 0.75194 0.62908 0.90670 0.81234 0.82004 -0.04881 -0.06075 0.24989 1.17437 0.81405 0.75497 0.52343 0.96174 0.88442 0.77360 0.17873 -0.06852 0.20405 0.50531 0.19894 0.50628 0.20307 0.50533 0.20459</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 F F F C C C C C C C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.020116 -0.020628 -0.161003 -0.160263 -0.160309 0.336988 -0.358496 -0.309897 0.276873 -0.049884 -0.048911 -0.200832 0.295755 0.290641 0.290082</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">7.52183202e-01 -3.97167641e-02 6.32492414e-04</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.9119 -0.1009 0.0016</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9145</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-86.0097 -81.5046 -83.8365</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.2614 -0.0026 0.0008</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.2261 2.2790 -0.0529 0.2614 -0.0026 0.0008</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-79.6796 1.0227 -0.1125 -47.0222 -0.3051 -0.0053 -36.3608 -1.7349 -0.0463 -0.0020</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2107.1114 -1497.3472 -158.1244 6.6694 -0.8470 2.4559 -0.2012 -0.9201 -0.2125 -627.5632 -395.2090 -287.3999 -0.0768 -0.3061 5.5851</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">-1487.4116858</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.224E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.153E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.6550528,1.6943661,-0.0393134,0.1943304,-0.0019355,0.0005986</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H3Cl2F3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.7521832 -0.0397168 0.0006325</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="2.4286625"
                        y3="2.77424166"
                        z3="0.00313591">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000067758 0.000135058 -0.000001594</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000069280 -0.000150667 0.000000054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000129323 0.001271801 0.000032138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000152615 -0.000374678 -0.000801166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000222356 -0.000358366 0.000831281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000951878 0.000463142 -0.000031307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000641876 -0.000205967 0.000014578</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000859053 0.000090862 0.000011603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000705050 -0.000853348 -0.000039165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000475714 -0.000303825 -0.000003605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000355223 0.000310555 -0.000010054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000432217 -0.000039294 -0.000002406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000135931 0.000177582 -0.000002207</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000017808 -0.000175587 -0.000001597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000204734 0.000012732 0.000003445</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="2.45934093"
                        y3="-2.77170645"
                        z3="0.00142301"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-2.63291257"
                        y3="-1.29398903"
                        z3="-0.00253664"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-2.59934496"
                        y3="0.67639623"
                        z3="1.13012952"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-2.59844328"
                        y3="0.676745"
                        z3="-1.13389709"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.56313514"
                        y3="-0.01790409"
                        z3="-0.00062998"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.13149133"
                        y3="-1.24632044"
                        z3="-0.00043366"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.11817447"
                        y3="1.22248961"
                        z3="0.00034478"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.0688673"
                        y3="0.00060348"
                        z3="-0.00172467"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.52408067"
                        y3="1.20318105"
                        z3="0.00171986"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.53907661"
                        y3="-1.20964903"
                        z3="0.00100995"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.2599169"
                        y3="0.00003756"
                        z3="0.00207634"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.40859635"
                        y3="-2.19602057"
                        z3="-0.00119648"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.42928504"
                        y3="2.16889518"
                        z3="0.00018746"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.35284122"
                        y3="0.00659982"
                        z3="0.00309168"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">211.97610959999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H3Cl2F3/c8-5-1-4(7(10,11)12)2-6(9)3-5/h1-3H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,12,6,11,10,9,2,1,3,4,5/E:(1,2)(5,6)(8,9)(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClFFFC3C3C3CC3C3C3HHH/rB:;;;;;s6;s6;s3s4s5s6;s1s8;s2s7;s10s11;s7;s8;s12;/rC:;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000035361</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-May-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(C7H3Cl2F3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="2.42866"
                        y3="2.77424"
                        z3="0.00314"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="2.45934"
                        y3="-2.77171"
                        z3="0.00142"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-2.63291"
                        y3="-1.29399"
                        z3="-0.00254"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-2.59935"
                        y3="0.6764"
                        z3="1.13013"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-2.59844"
                        y3="0.67675"
                        z3="-1.1339"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.56314"
                        y3="-0.0179"
                        z3="-0.00063"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.13149"
                        y3="-1.24632"
                        z3="-0.00043"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.11817"
                        y3="1.22249"
                        z3="0.00035"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.06887"
                        y3="0.0006"
                        z3="-0.00173"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.52408"
                        y3="1.20318"
                        z3="0.00172"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.53908"
                        y3="-1.20965"
                        z3="0.00101"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.25992"
                        y3="0.00004"
                        z3="0.00208"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.4086"
                        y3="-2.19602"
                        z3="-0.0012"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.42929"
                        y3="2.1689"
                        z3="0.00019"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.35284"
                        y3="0.0066"
                        z3="0.00309"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
               </bondArray>
               <formula concise="C 7 H 3 Cl 2 F 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">211.97610959999992</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/C7H3Cl2F3/c8-5-1-4(7(10,11)12)2-6(9)3-5/h1-3H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,12,6,11,10,9,2,1,3,4,5/E:(1,2)(5,6)(8,9)(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClFFFC3C3C3CC3C3C3HHH/rB:;;;;;s6;s6;s3s4s5s6;s1s8;s2s7;s10s11;s7;s8;s12;/rC:;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3094.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=000035361-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">000035361</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 19 19 19 12 12 12 12 12 12 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">3 3 1 1 1 0 0 0 0 0 0 0 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">0.001295 0.000417 0.006507 0.001825</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.358748e-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">850.8308124479</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">142</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">324</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">142</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">53</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="2.428662"
                                 y3="2.774242"
                                 z3="0.003136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="2.459341"
                                 y3="-2.771706"
                                 z3="0.001423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-2.632913"
                                 y3="-1.293989"
                                 z3="-0.002537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-2.599345"
                                 y3="0.676396"
                                 z3="1.13013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-2.598443"
                                 y3="0.676745"
                                 z3="-1.133897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.563135"
                                 y3="-0.017904"
                                 z3="-0.00063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.131491"
                                 y3="-1.24632"
                                 z3="-0.000434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.118174"
                                 y3="1.22249"
                                 z3="0.000345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.068867"
                                 y3="0.000603"
                                 z3="-0.001725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.524081"
                                 y3="1.203181"
                                 z3="0.00172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.539077"
                                 y3="-1.209649"
                                 z3="0.00101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.259917"
                                 y3="0.000038"
                                 z3="0.002076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.408596"
                                 y3="-2.196021"
                                 z3="-0.001196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.429285"
                                 y3="2.168895"
                                 z3="0.000187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.352841"
                                 y3="0.0066"
                                 z3="0.003092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 3 Cl 2 F 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">211.97610959999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H3Cl2F3/c8-5-1-4(7(10,11)12)2-6(9)3-5/h1-3H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,12,6,11,10,9,2,1,3,4,5/E:(1,2)(5,6)(8,9)(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClFFFC3C3C3CC3C3C3HHH/rB:;;;;;s6;s6;s3s4s5s6;s1s8;s2s7;s10s11;s7;s8;s12;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 5.546033 0.000000 6.493849 5.302331 0.000000 5.563446 6.225246 2.272989 0.000000 5.564542 6.225909 2.272654 2.264027 0.000000 4.092303 4.088862 2.431538 2.430395 2.430907 0.000000 4.630543 2.783108 2.764816 3.525972 3.526394 1.411209 0.000000 2.783217 4.629759 3.728425 2.993249 2.994053 1.415189 2.468846 0.000000 5.284020 5.309461 1.412132 1.420985 1.421067 1.505846 2.529109 2.505227 0.000000 1.812871 4.083435 4.849379 4.307372 4.308360 2.418166 2.817688 1.406040 3.788863 0.000000 4.082004 1.812983 4.172844 4.686002 4.686744 2.416517 1.408064 2.816783 3.805519 2.412877 0.000000 2.779332 2.778909 5.061058 5.034123 5.035080 2.823110 2.466498 2.466061 4.328786 1.410322 1.408174 0.000000 5.723073 2.925147 2.400260 3.785506 3.785661 2.183593 1.092532 3.458859 2.753481 3.910220 2.183201 3.455958 0.000000 2.921355 5.723085 4.104577 2.865918 2.866689 2.190892 3.460948 1.093341 2.718404 2.179047 3.910116 3.454816 4.364965 0.000000 2.917867 2.918446 6.125424 6.094863 6.095869 3.916054 3.456431 3.455643 5.421713 2.185445 2.183805 1.092944 4.358895 4.356605 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H3Cl2F3</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="2.068382"
                                 y3="2.809996"
                                 z3="-0.000016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="2.200481"
                                 y3="-2.734464"
                                 z3="0.000053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="-2.917948"
                                 y3="-1.350122"
                                 z3="0.000172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-2.919413"
                                 y3="0.620935"
                                 z3="1.132165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-2.920532"
                                 y3="0.620525"
                                 z3="-1.131861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.871853"
                                 y3="-0.036398"
                                 z3="-0.000191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.154877"
                                 y3="-1.251905"
                                 z3="-0.000217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.213342"
                                 y3="1.216248"
                                 z3="-0.000231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.377672"
                                 y3="-0.045431"
                                 z3="0.000056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.192684"
                                 y3="1.222654"
                                 z3="-0.000109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.251803"
                                 y3="-1.189498"
                                 z3="-0.000045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.9504"
                                 y3="0.03317"
                                 z3="-0.00002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.677506"
                                 y3="-2.211325"
                                 z3="-0.000185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.778017"
                                 y3="2.152483"
                                 z3="-0.000208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.043022"
                                 y3="0.059718"
                                 z3="0.000015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 3 Cl 2 F 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">211.97610959999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H3Cl2F3/c8-5-1-4(7(10,11)12)2-6(9)3-5/h1-3H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,12,6,11,10,9,2,1,3,4,5/E:(1,2)(5,6)(8,9)(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClFFFC3C3C3CC3C3C3HHH/rB:;;;;;s6;s6;s3s4s5s6;s1s8;s2s7;s10s11;s7;s8;s12;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7051645 0.4940682 0.3077464</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= 3741 NPrTT= 18787 LenC2= 3300 LenP2D= 11207.</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= 142 RedAO= T EigKep= 8.01D-04 NBF= 142</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142</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= 133 134 135 135 135 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">-1487.20216960913</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.21604251912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013872909999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.40503005253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.188987533407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.40154942281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.003480629724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.40984617524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008296752435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.41149725116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001651075919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.41156430374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067052574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.41156509038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000786641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.41169078671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000125696337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.41169098728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000200562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.41169095555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000031725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.41169104247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000086920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.41169104757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.41169104802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.41169104805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1487.41169104806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-1487.41169105</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">1.482317368459e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.223457564193e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.402897692238e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=53089817.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       81004 IEndB=       81004 NGot=   939524096 MDV=   887896312</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   887896312 LenY=   887875707</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=  10153 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= 939523800 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=53013625.</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= 10153 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= 9.83D-15 2.08D-09 XBig12= 2.56D+02 9.58D+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= 9.83D-15 2.08D-09 XBig12= 4.26D+01 1.31D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 2 Test12= 9.83D-15 2.08D-09 XBig12= 6.33D-01 1.90D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 3 Test12= 9.83D-15 2.08D-09 XBig12= 1.12D-03 5.35D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">44 vectors produced by pass 4 Test12= 9.83D-15 2.08D-09 XBig12= 2.66D-07 7.62D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 9.83D-15 2.08D-09 XBig12= 5.80D-11 1.23D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 9.83D-15 2.08D-09 XBig12= 3.39D-14 2.91D-08.</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 239 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 92.89 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">110.469 -1.111 126.161 0.006 0.000 42.048</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">202.842 -2.838 249.388 0.017 0.002 64.864</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">PT435.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri May  5 16:14:40 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="53">-100.73382 -100.73380 -24.32379 -24.31688 -24.31685 -10.17153 -10.00916 -10.00890 -9.98092 -9.96502 -9.96392 -9.96342 -9.21278 -9.21275 -7.03881 -7.03880 -7.02471 -7.02468 -7.02422 -7.02420 -1.20396 -1.13036 -1.12320 -0.86223 -0.82218 -0.79836 -0.74073 -0.70817 -0.66951 -0.59386 -0.58665 -0.53242 -0.53043 -0.52677 -0.49036 -0.47338 -0.43763 -0.42752 -0.40685 -0.40368 -0.40058 -0.39297 -0.37467 -0.37381 -0.37108 -0.35847 -0.35828 -0.34322 -0.31250 -0.30100 -0.29517 -0.26831 -0.25530</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="89">-0.10526 -0.08666 -0.06114 -0.02470 0.01882 0.02228 0.02800 0.08499 0.09248 0.11425 0.12497 0.14949 0.15085 0.18461 0.22825 0.22883 0.23126 0.26726 0.26810 0.27864 0.30185 0.31474 0.31746 0.32707 0.34474 0.36141 0.36379 0.37352 0.37660 0.40470 0.40985 0.41225 0.45349 0.47957 0.48944 0.53048 0.56059 0.57896 0.59557 0.62020 0.65047 0.66436 0.67548 0.72199 0.72611 0.74452 0.75527 0.78243 0.79442 0.84599 0.85948 0.86794 0.91782 0.93882 0.94658 0.98208 1.01694 1.03515 1.05213 1.06908 1.10231 1.11983 1.16837 1.22625 1.28159 1.37193 1.75088 1.84517 2.17004 5.84161 5.85111 5.86931 5.87753 5.88053 5.88878 8.74906 8.82250 22.16943 22.37055 22.47103 22.50765 22.60888 22.63583 22.72709 52.88122 52.91992 53.04543 217.64495 217.73271</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 F F F C C C C C C C H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="15">-0.020122 -0.020615 -0.161006 -0.160266 -0.160311 0.337000 -0.358501 -0.309959 0.276897 -0.049887 -0.048909 -0.200829 0.295762 0.290665 0.290083</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">Cl Cl F F F C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.020122 -0.020615 -0.161006 -0.160266 -0.160311 0.337000 -0.062739 -0.019295 0.276897 -0.049887 -0.048909 0.089254</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">7.52808941e-01 -2.60082194e-02 -2.99135342e-05</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.10468584e+02 -1.11104797e+00 1.26161355e+02 6.49815181e-03 2.96767636e-04 4.20477224e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.3099 -3.8962 -1.7546 -0.0022 -0.0022 -0.0013 16.9135 98.3374 126.9971</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>
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                        id="a1"
                        x3="2.428662"
                        y3="2.774242"
                        z3="0.003136">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000049322 0.000128929 -0.000001570</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000077210 -0.000162812 0.000000074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000104022 0.001294824 0.000031904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000159714 -0.000385811 -0.000804004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000229178 -0.000369466 0.000834012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000966591 0.000435863 -0.000031791</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000668368 -0.000205306 0.000014695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000838112 0.000098642 0.000011778</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000700497 -0.000852289 -0.000038493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000500698 -0.000292070 -0.000004006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000345643 0.000309094 -0.000010502</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000424724 -0.000024040 -0.000002363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000155805 0.000178759 -0.000001841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000004929 -0.000154238 -0.000001355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000197953 -0.000000081 0.000003463</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="2.459341"
                        y3="-2.771706"
                        z3="0.001423"/>
                  <atom elementType="F"
                        id="a3"
                        x3="-2.632913"
                        y3="-1.293989"
                        z3="-0.002537"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-2.599345"
                        y3="0.676396"
                        z3="1.13013"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-2.598443"
                        y3="0.676745"
                        z3="-1.133897"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.563135"
                        y3="-0.017904"
                        z3="-0.00063"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.131491"
                        y3="-1.24632"
                        z3="-0.000434"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.118174"
                        y3="1.22249"
                        z3="0.000345"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.068867"
                        y3="0.000603"
                        z3="-0.001725"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.524081"
                        y3="1.203181"
                        z3="0.00172"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.539077"
                        y3="-1.209649"
                        z3="0.00101"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.259917"
                        y3="0.000038"
                        z3="0.002076"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.408596"
                        y3="-2.196021"
                        z3="-0.001196"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.429285"
                        y3="2.168895"
                        z3="0.000187"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.352841"
                        y3="0.0066"
                        z3="0.003092"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">211.97610959999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H3Cl2F3/c8-5-1-4(7(10,11)12)2-6(9)3-5/h1-3H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,12,6,11,10,9,2,1,3,4,5/E:(1,2)(5,6)(8,9)(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClFFFC3C3C3CC3C3C3HHH/rB:;;;;;s6;s6;s3s4s5s6;s1s8;s2s7;s10s11;s7;s8;s12;/rC:;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
