<?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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000087475</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="3.6491"
                        y3="-1.4936"
                        z3="0.0562"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="2.6132"
                        y3="1.0733"
                        z3="-1.6950"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="2.6505"
                        y3="1.2304"
                        z3="1.5765"/>
                  <atom elementType="Si"
                        id="a4"
                        x3="2.2962"
                        y3="0.0116"
                        z3="-0.0006"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.8713"
                        y3="0.7663"
                        z3="-0.0001"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.1637"
                        y3="-1.4296"
                        z3="0.0025"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.5516"
                        y3="-0.6571"
                        z3="0.0514"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.5572"
                        y3="0.3979"
                        z3="0.0136"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.9343"
                        y3="-0.2280"
                        z3="0.0054"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.2341"
                        y3="0.3288"
                        z3="-0.0099"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.4357"
                        y3="-1.2659"
                        z3="0.9567"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.4217"
                        y3="-1.3453"
                        z3="-0.7933"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.4675"
                        y3="1.0137"
                        z3="-0.8891"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.4885"
                        y3="1.0499"
                        z3="0.8923"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-4.4499"
                        y3="-0.2578"
                        z3="0.8881"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.4375"
                        y3="-0.2557"
                        z3="-0.9122"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.8754"
                        y3="1.2142"
                        z3="-0.0134"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
               </bondArray>
               <formula concise="C 4 H 7 Cl 3 O 2 Si 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">214.48609999999996</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/C4H7Cl3O2Si/c1-9-4(8)2-3-10(5,6)7/h2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,7,9,1,2,3,6,5,4/E:(5,6,7)/CRV:4.3,8.1/rA:17ClClClSiOO1CCC3CHHHHHHH/rB:;;s1s2s3;;;s4;s7;s5s6s8;s5;s7;s7;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23437.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=000087475.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000087475</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">35 35 35 28 16 16 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">34.9688527 34.9688527 34.9688527 27.9769284 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">3 3 3 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="16">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="16">1 2 3 4 5 5 6 7 7 7 8 8 8 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="16">4 4 4 7 9 10 9 8 11 12 9 13 14 15 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="16">2.0246 2.0245 2.0244 1.8691 1.3662 1.4313 1.2233 1.531 1.0971 1.0973 1.5127 1.0964 1.0963 1.0941 1.0941 1.0933</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="16">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 1 2 2 3 9 4 4 4 8 8 11 7 7 7 9 9 13 5 5 6 5 5 5 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">4 4 4 4 4 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">2 3 7 3 7 7 10 8 11 12 11 12 12 9 13 14 13 14 14 6 8 8 15 16 17 16 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="28">107.9824 107.9861 110.913 107.9916 110.9195 110.9209 115.5033 115.3902 108.6686 108.2685 109.0417 109.1142 105.9434 111.9831 110.3717 110.1601 107.6023 107.9065 108.7076 125.8899 108.8594 125.2507 110.246 110.2384 108.1186 110.7181 108.7317 108.7205</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="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">1 1 1 2 2 2 3 3 3 10 10 9 9 9 4 4 4 11 11 11 12 12 12 7 7 13 13 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">4 4 4 4 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="29">7 7 7 7 7 7 7 7 7 9 9 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="29">8 11 12 8 11 12 8 11 12 6 8 15 16 17 9 13 14 9 13 14 9 13 14 5 6 5 6 5 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="29">179.9926 57.2029 -57.434 -60.0148 177.1954 62.5586 59.9945 -62.7952 -177.4321 0.01 179.9248 61.2565 -61.282 179.9962 177.7988 57.9457 -62.1073 -59.61 -179.4632 60.4839 55.6772 -64.176 175.7711 178.7373 -1.3472 -59.8017 120.1138 57.3364 -122.7481</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">83</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">102</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">17</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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= 4095 NPrTT= 18755 LenC2= 3468 LenP2D= 10640.</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= 146 RedAO= T EigKep= 3.66D-03 NBF= 146</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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 6 out of a maximum of 83</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="45">0.00353 0.00558 0.01156 0.01269 0.02135 0.03725 0.03762 0.04562 0.04921 0.05137 0.08315 0.08747 0.09166 0.09276 0.10193 0.10763 0.11282 0.12445 0.12959 0.15908 0.16033 0.17096 0.20453 0.21549 0.22374 0.22695 0.25001 0.25003 0.25105 0.25389 0.27499 0.29785 0.31697 0.31931 0.32423 0.33986 0.34027 0.34106 0.34183 0.34340 0.34391 0.36183 0.41296 0.50879 0.93261</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.59278802D-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">0.00215757 0.00000417 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000300 0.00000196 0.00000196</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="73">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 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:double" dictRef="g:lastval" size="73">4.10659 4.11936 4.11953 3.56310 2.63053 2.80808 2.36377 2.91485 2.08877 2.08873 2.88129 2.09151 2.09050 2.08343 2.08345 2.07516 1.89799 1.89749 1.92871 1.88691 1.92640 1.92543 2.02025 1.98509 1.87950 1.88099 1.92800 1.92840 1.85649 1.93692 1.94880 1.95050 1.88393 1.88701 1.85296 2.15946 1.92084 2.20286 1.92214 1.92211 1.82719 1.90875 1.94137 1.94119 3.13351 0.99091 -1.00547 -1.04956 3.09103 1.09464 1.03465 -1.10795 -3.10433 -0.00085 3.13402 1.04770 -1.05881 3.13615 3.12883 1.02609 -1.04653 -1.03860 -3.14135 1.06922 1.01085 -1.09189 3.11867 3.10400 -0.04452 -1.03842 2.09624 0.95908 -2.18945</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="73">-0.00039 -0.00028 -0.00025 0.00008 0.00009 0.00001 0.00045 0.00014 0.00013 0.00014 0.00032 0.00008 0.00008 0.00008 0.00009 0.00022 0.00007 0.00006 -0.00001 0.00014 -0.00014 -0.00011 0.00031 -0.00011 0.00005 0.00009 0.00002 -0.00001 -0.00005 -0.00017 0.00012 0.00006 0.00000 0.00009 -0.00011 -0.00019 0.00003 0.00017 0.00003 -0.00001 0.00001 -0.00010 0.00004 0.00005 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00002 -0.00010 0.00010 -0.00007 0.00005 -0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00002 0.00004 -0.00006 -0.00003 -0.00001 -0.00013 0.00008 -0.00008 0.00013 -0.00016 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="73">-0.00098 -0.00145 -0.00147 0.00030 0.00061 -0.00109 0.00053 -0.00004 0.00029 0.00027 0.00013 0.00024 0.00029 0.00036 0.00036 0.00028 0.00073 0.00075 -0.00148 0.00107 -0.00061 -0.00039 0.00055 0.00041 0.00002 0.00026 -0.00013 -0.00005 -0.00055 -0.00020 0.00096 0.00058 -0.00009 -0.00001 -0.00132 -0.00072 0.00002 0.00070 0.00047 0.00044 0.00001 -0.00140 0.00027 0.00031 0.00047 0.00035 0.00086 0.00003 -0.00009 0.00042 0.00073 0.00061 0.00112 -0.00217 0.00254 -0.00001 0.00115 0.00055 -0.00074 -0.00114 -0.00050 -0.00053 -0.00093 -0.00029 -0.00133 -0.00172 -0.00108 -0.00102 0.00384 -0.00001 0.00484 -0.00160 0.00325</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="73">-0.00102 -0.00050 -0.00041 0.00000 -0.00038 0.00047 -0.00009 0.00034 0.00007 0.00010 0.00066 -0.00001 -0.00009 -0.00009 -0.00008 0.00030 -0.00035 -0.00032 0.00095 -0.00027 -0.00001 -0.00003 0.00057 -0.00049 0.00037 0.00049 -0.00009 -0.00016 -0.00006 -0.00030 -0.00018 -0.00001 0.00011 0.00028 0.00013 -0.00003 0.00001 0.00001 -0.00027 -0.00033 0.00028 0.00034 0.00000 -0.00004 -0.00078 -0.00060 -0.00095 -0.00061 -0.00043 -0.00078 -0.00097 -0.00080 -0.00114 -0.00032 -0.00029 -0.00096 -0.00100 -0.00094 -0.00033 -0.00015 -0.00019 -0.00027 -0.00009 -0.00012 -0.00050 -0.00032 -0.00035 -0.00256 -0.00253 -0.00289 -0.00287 -0.00255 -0.00252</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="73">-0.00200 -0.00194 -0.00188 0.00030 0.00023 -0.00062 0.00044 0.00030 0.00036 0.00038 0.00079 0.00024 0.00020 0.00028 0.00028 0.00058 0.00038 0.00044 -0.00053 0.00080 -0.00062 -0.00042 0.00112 -0.00008 0.00039 0.00074 -0.00023 -0.00021 -0.00062 -0.00049 0.00078 0.00057 0.00002 0.00027 -0.00119 -0.00074 0.00004 0.00072 0.00020 0.00011 0.00029 -0.00106 0.00026 0.00027 -0.00031 -0.00025 -0.00009 -0.00058 -0.00052 -0.00036 -0.00024 -0.00018 -0.00003 -0.00248 0.00225 -0.00097 0.00015 -0.00039 -0.00108 -0.00129 -0.00069 -0.00080 -0.00102 -0.00041 -0.00183 -0.00205 -0.00144 -0.00358 0.00130 -0.00290 0.00198 -0.00415 0.00073</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="73">4.10460 4.11742 4.11764 3.56340 2.63076 2.80746 2.36421 2.91515 2.08913 2.08911 2.88208 2.09175 2.09070 2.08370 2.08373 2.07574 1.89837 1.89793 1.92819 1.88771 1.92578 1.92501 2.02136 1.98500 1.87989 1.88173 1.92777 1.92819 1.85588 1.93642 1.94958 1.95106 1.88395 1.88727 1.85177 2.15872 1.92088 2.20358 1.92234 1.92222 1.82748 1.90769 1.94163 1.94146 3.13320 0.99066 -1.00556 -1.05014 3.09051 1.09428 1.03441 -1.10813 -3.10436 -0.00333 3.13627 1.04673 -1.05866 3.13576 3.12776 1.02480 -1.04722 -1.03940 3.14082 1.06881 1.00902 -1.09394 3.11723 3.10043 -0.04322 -1.04133 2.09821 0.95493 -2.18872</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">0.000455 0.000128 0.008796 0.002158</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.400115e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="16">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="16">1 2 3 4 5 5 6 7 7 7 8 8 8 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="16">4 4 4 7 9 10 9 8 11 12 9 13 14 15 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="16">2.1731 2.1799 2.18 1.8855 1.392 1.486 1.2509 1.5425 1.1053 1.1053 1.5247 1.1068 1.1062 1.1025 1.1025 1.0981</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="16">-DE/DX =   -0.0004|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0005|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 1 2 2 3 9 4 4 4 8 8 11 7 7 7 9 9 13 5 5 6 5 5 5 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">4 4 4 4 4 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">2 3 7 3 7 7 10 8 11 12 11 12 12 9 13 14 13 14 14 6 8 8 15 16 17 16 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="28">108.7467 108.7183 110.5072 108.1121 110.3748 110.3191 115.7516 113.7372 107.6873 107.7727 110.466 110.4892 106.3693 110.9771 111.6577 111.7552 107.9412 108.1175 106.1669 123.7282 110.0561 126.2144 110.1305 110.1288 104.6904 109.3635 111.2321 111.2221</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 1 2 2 2 3 3 3 10 10 9 9 9 4 4 4 11 11 11 12 12 12 7 7 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">4 4 4 4 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">7 7 7 7 7 7 7 7 7 9 9 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="28">8 11 12 8 11 12 8 11 12 6 8 15 16 17 9 13 14 9 13 14 9 13 14 5 6 5 6 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="28">179.5371 56.7752 -57.609 -60.1354 177.1027 62.7185 59.2812 -63.4807 -177.865 -0.0488 179.5659 60.0286 -60.6654 179.6879 179.269 58.7906 -59.9617 -59.5076 180.0141 61.2617 57.9174 -62.561 178.6867 177.8463 -2.5509 -59.4972 120.1056 54.9512</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="3.6491"
                                 y3="-1.4936"
                                 z3="0.0562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="2.6132"
                                 y3="1.0733"
                                 z3="-1.6950">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="2.6505"
                                 y3="1.2304"
                                 z3="1.5765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Si"
                                 id="a4"
                                 x3="2.2962"
                                 y3="0.0116"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.8713"
                                 y3="0.7663"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.1637"
                                 y3="-1.4296"
                                 z3="0.0025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.5516"
                                 y3="-0.6571"
                                 z3="0.0514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.5572"
                                 y3="0.3979"
                                 z3="0.0136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.9343"
                                 y3="-0.2280"
                                 z3="0.0054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.2341"
                                 y3="0.3288"
                                 z3="-0.0099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.4357"
                                 y3="-1.2659"
                                 z3="0.9567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.4217"
                                 y3="-1.3453"
                                 z3="-0.7933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.4675"
                                 y3="1.0137"
                                 z3="-0.8891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.4885"
                                 y3="1.0499"
                                 z3="0.8923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-4.4499"
                                 y3="-0.2578"
                                 z3="0.8881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.4375"
                                 y3="-0.2557"
                                 z3="-0.9122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.8754"
                                 y3="1.2142"
                                 z3="-0.0134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 7 Cl 3 O 2 Si 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">214.48609999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H7Cl3O2Si/c1-9-4(8)2-3-10(5,6)7/h2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,7,9,1,2,3,6,5,4/E:(5,6,7)/CRV:4.3,8.1/rA:17ClClClSiOO1CCC3CHHHHHHH/rB:;;s1s2s3;;;s4;s7;s5s6s8;s5;s7;s7;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 3.275479 0.000000 3.275468 3.275482 0.000000 2.024646 2.024521 2.024413 0.000000 6.901155 5.748624 5.761192 5.222320 0.000000 5.813400 5.653741 5.720979 4.686979 2.307094 0.000000 3.208467 3.208487 3.208421 1.869089 3.707420 2.823473 0.000000 4.612217 3.664276 3.664021 2.879465 2.343281 2.433253 1.530977 0.000000 5.725267 5.026380 5.061193 4.237284 1.366247 1.223305 2.523082 1.512687 0.000000 8.091375 7.090794 7.122308 6.538006 1.431337 2.716373 4.886582 3.677624 2.366293 0.000000 3.344949 4.152695 3.394261 2.451508 3.997693 2.773838 1.097105 2.154882 2.756648 5.028361 0.000000 3.340622 3.386054 4.149425 2.446079 3.991475 2.706418 1.097275 2.155940 2.727089 5.009271 1.751856 0.000000 4.911878 3.184924 3.980963 3.071103 2.574836 3.105118 2.171331 1.096414 2.119776 3.928022 3.069092 2.522843 0.000000 4.928305 4.039209 3.217768 3.103207 2.560184 3.121852 2.168587 1.096329 2.123666 3.919626 2.494238 3.067033 1.781892 0.000000 8.234869 7.637514 7.287271 6.809716 2.080783 2.717372 5.086699 4.043242 2.666138 1.094108 4.988994 5.267091 4.542539 4.171665 0.000000 8.237918 7.217436 7.657798 6.800381 2.080719 2.717514 5.097133 4.042404 2.666227 1.094147 5.316142 4.981284 4.168070 4.533808 1.800344 0.000000 8.944503 7.676377 7.692023 7.271744 2.053584 3.787248 5.740931 4.394761 3.275723 1.093257 5.941361 5.934522 4.498515 4.482430 1.777790 1.777696 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2015286 0.3094380 0.3027569</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">7PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2   Cl 1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3   Cl 1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4   Si 1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5   O  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6   O  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="146">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="146">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  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  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="146">0.74383 1.22403 0.97420 1.01150 1.07269 0.96310 1.79528 1.79353 1.80052 0.22744 0.22759 0.22703 0.83295 0.81067 0.89940 0.85704 0.81348 0.92881 0.74382 1.22404 0.97412 1.01165 1.07189 0.96065 1.80039 1.79724 1.79178 0.22727 0.22731 0.22762 0.89512 0.85765 0.78979 0.94803 0.87929 0.78027 0.74382 1.22404 0.97411 1.01168 1.07170 0.96093 1.80033 1.79617 1.79292 0.22727 0.22736 0.22757 0.89444 0.84435 0.80379 0.94721 0.86020 0.80063 0.74964 1.22043 0.89608 1.08305 0.91859 0.27185 1.97942 1.97446 1.97374 0.00578 0.00739 0.00765 0.52239 0.47161 0.46328 0.28561 0.20660 0.20564 1.13232 0.85934 0.95017 0.86937 0.99829 1.18994 1.26444 0.12762 0.36981 0.46657 1.13249 0.85919 0.97633 0.84178 1.30978 1.07523 1.01151 0.42480 0.20984 0.37181 1.17416 0.81434 0.70260 0.76714 0.87877 0.90679 0.94482 0.13134 0.17006 0.31157 1.17419 0.81418 0.72495 0.63310 0.84222 0.90987 0.95370 0.06061 0.13332 0.19050 1.17457 0.81398 0.80545 0.21385 0.89062 0.84765 0.72854 0.04573 0.07012 0.17271 1.17427 0.81435 0.75096 0.65971 0.71461 0.96789 0.98725 0.06960 0.18832 0.19715 0.50474 0.20498 0.50418 0.20329 0.50912 0.23075 0.50908 0.22983 0.51412 0.24401 0.51409 0.24391 0.51533 0.24361</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.4837 0.7572 0.0623</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5656</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-86.5345 -94.7617 -88.3904</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.6594 0.0785 -0.0501</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.3610 -4.8662 1.5051 -4.6594 0.0785 -0.0501</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-331.0141 -12.0341 1.9512 -71.8858 7.4570 -0.0384 -87.7562 -11.0964 0.0029 -0.1146</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3702.8157 -619.1720 -519.9109 -36.8753 0.2913 -23.4163 -0.2961 2.1649 -0.8542 -805.4752 -756.5975 -185.4807 -0.6851 -0.5732 -8.1680</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="3.758839"
                                 y3="-1.623187"
                                 z3="0.094872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="2.652624"
                                 y3="1.143972"
                                 z3="-1.812556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="2.640965"
                                 y3="1.31752"
                                 z3="1.712841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Si"
                                 id="a4"
                                 x3="2.312978"
                                 y3="-0.003104"
                                 z3="0.009724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.895025"
                                 y3="0.788016"
                                 z3="0.007245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.193046"
                                 y3="-1.435272"
                                 z3="-0.006389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.555097"
                                 y3="-0.684408"
                                 z3="0.038495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.534438"
                                 y3="0.406459"
                                 z3="-0.007762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.927658"
                                 y3="-0.212913"
                                 z3="0.000224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.306079"
                                 y3="0.322152"
                                 z3="0.005361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.448063"
                                 y3="-1.299102"
                                 z3="0.950882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.447104"
                                 y3="-1.375616"
                                 z3="-0.817235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.445625"
                                 y3="1.034267"
                                 z3="-0.91492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.460037"
                                 y3="1.097042"
                                 z3="0.853246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-4.503595"
                                 y3="-0.293497"
                                 z3="0.898374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.508038"
                                 y3="-0.272678"
                                 z3="-0.900691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.903528"
                                 y3="1.243449"
                                 z3="0.017391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 7 Cl 3 O 2 Si 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">214.48609999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H7Cl3O2Si/c1-9-4(8)2-3-10(5,6)7/h2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,7,9,1,2,3,6,5,4/E:(5,6,7)/CRV:4.3,8.1/rA:17ClClClSiOO1CCC3CHHHHHHH/rB:;;s1s2s3;;;s4;s7;s5s6s8;s5;s7;s7;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 3.538242 0.000000 3.537686 3.529686 0.000000 2.173116 2.179873 2.179961 0.000000 7.077816 5.849341 5.816925 5.267748 0.000000 5.955712 5.778863 5.822481 4.728173 2.331516 0.000000 3.338929 3.342002 3.340957 1.885510 3.751313 2.849229 0.000000 4.749970 3.736117 3.724740 2.876773 2.391272 2.478499 1.542471 0.000000 5.859529 5.109432 5.113472 4.245833 1.392015 1.250855 2.527419 1.524712 0.000000 8.296701 7.239043 7.222719 6.627044 1.485969 2.748378 4.964402 3.772606 2.437869 0.000000 3.434971 4.297126 3.498015 2.458312 4.052498 2.812538 1.105330 2.189347 2.779857 5.111197 0.000000 3.443954 3.493323 4.297359 2.459499 4.065820 2.762503 1.105308 2.189626 2.767601 5.113885 1.769772 0.000000 5.075358 3.227528 4.063545 3.088850 2.628800 3.158723 2.205513 1.106782 2.142281 4.032012 3.118414 2.571779 0.000000 5.076779 4.098458 3.225481 3.100235 2.596225 3.186677 2.206327 1.106244 2.144188 4.013901 2.564309 3.118886 1.769339 0.000000 8.407229 7.786330 7.369089 6.880385 2.133373 2.731462 5.146122 4.131009 2.729216 1.102502 5.053010 5.350114 4.638762 4.276213 0.000000 8.435418 7.356186 7.776087 6.886783 2.133361 2.740545 5.165939 4.128928 2.733785 1.102515 5.389323 5.077092 4.267494 4.619388 1.799192 0.000000 9.124703 7.775219 7.733008 7.323381 2.059516 3.810883 5.789099 4.448611 3.313169 1.098126 5.997957 6.015428 4.559151 4.523794 1.816117 1.816020 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0536494 0.2964777 0.2905999</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= 141 141 141 141 141 MxSgAt= 17 MxSgA2= 17.</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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= 4095 NPrTT= 18755 LenC2= 3438 LenP2D= 10510.</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= 146 RedAO= T EigKep= 4.07D-03 NBF= 146</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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= 140 140 141 141 141 MxSgAt= 17 MxSgA2= 17.</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">-1975.80059728298</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1975.25963719909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.540960083892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1975.91263714244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.652999943350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1976.01474313608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102105993634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1976.03198608507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017242948997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1976.04544529805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013459212973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1976.04697572420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001530426160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1976.04705539507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000079670870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1976.04705747297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002077894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1976.04720443464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000146961670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1976.04720342046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001014178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1976.04720478044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001359977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1976.04720480705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1976.04720483705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1976.04720483749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1976.04720483756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1976.04720483757</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">-1976.04720484</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.970836357477e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.511466730857e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.651797319835e+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=59255018.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84284 IEndB=       84284 NGot=   402653184 MDV=   344986355</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   344986355 LenY=   344964598</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=  10731 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">-1.37060669e+00 2.97899022e-01 2.45119473e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="17">17 17 17 14 8 8 6 6 6 6 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036226170 -0.044471462 0.001725461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006846247 0.030787634 -0.050257408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008045729 0.035622400 0.046975807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.046714146 -0.019373860 0.001828169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005855513 0.018611205 0.000135496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014054733 -0.038983112 -0.000181514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002518077 -0.002858369 -0.000405267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007286613 -0.001024120 0.000247570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027023733 0.024645032 0.000466216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025133590 -0.002206724 -0.000274417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001256668 -0.004184146 0.004473704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000709492 -0.004634419 -0.004063040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000373117 0.007359211 -0.002886504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000647142 0.007486599 0.002220482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002383730 -0.006527522 0.002998507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002355429 -0.006520386 -0.003023263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000929799 0.006272038 0.000020001</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.050257408</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018477615</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">-1976.07426685017</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1976.07434937415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082523981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1976.07434888517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000488979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1976.07434995583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001070657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1976.07457668841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000226732582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1976.07457638410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000304313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1976.07457679762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000413521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1976.07457692433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000126714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1976.07457697587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1976.07457697633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1976.07457697636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1976.07457697637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-1976.07457698</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">1.969793397436e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.443231524629e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.618397702514e+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=59255018.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84284 IEndB=       84284 NGot=   402653184 MDV=   344986355</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   344986355 LenY=   344964598</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=  10731 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="146">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146</array>
                     <array dataType="xsd:string" dictRef="x:label" size="146">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="146">-100.724571 -100.724257 -100.724161 -65.587783 -18.825696 -18.781159 -10.049523 -9.964540 -9.948917 -9.942596 -9.203759 -9.203449 -9.203353 -7.027419 -7.027004 -7.026907 -7.016779 -7.016590 -7.016494 -7.016400 -7.016379 -7.016287 -5.204804 -3.616896 -3.616817 -3.612336 -1.027778 -0.950565 -0.799638 -0.767489 -0.766880 -0.751528 -0.681942 -0.619082 -0.522258 -0.502365 -0.468041 -0.464811 -0.430379 -0.429567 -0.398269 -0.393401 -0.391322 -0.369515 -0.367942 -0.358388 -0.339055 -0.321837 -0.312983 -0.312680 -0.299731 -0.298918 -0.298373 -0.290585 -0.275715 -0.248614 -0.107117 -0.064964 -0.041635 -0.037018 0.024407 0.032027 0.080229 0.091107 0.095422 0.119651 0.134696 0.149469 0.156761 0.171758 0.188665 0.191821 0.213901 0.222960 0.242177 0.253859 0.257197 0.282036 0.292897 0.308463 0.323027 0.327711 0.365572 0.372914 0.378776 0.406472 0.454656 0.482619 0.493988 0.570969 0.571753 0.596901 0.625460 0.653323 0.675525 0.677880 0.687519 0.691050 0.722157 0.729663 0.730788 0.738343 0.772653 0.803475 0.825274 0.825604 0.839890 0.894737 0.900409 0.979891 1.018552 1.028588 1.048145 1.050760 1.098659 1.118936 1.210908 1.356405 1.620401 1.679492 4.669895 4.684721 4.778349 5.341983 5.841881 5.850839 5.875579 5.881579 5.881946 5.887269 5.895164 5.916465 5.921937 8.599728 8.622056 8.715877 22.373035 22.488142 22.532685 22.619473 41.481145 41.514616 142.666843 217.465090 217.487194 217.601191</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="146">137.016908 137.016927 137.016928 92.155596 29.116051 29.117120 15.957378 15.958498 15.956234 15.956054 21.397561 21.397550 21.397530 20.480656 20.480800 20.480801 20.496249 20.496458 20.496191 20.496188 20.496319 20.496304 13.063831 12.101685 12.102505 12.104979 2.493735 2.823426 2.708161 3.174810 3.190714 1.579930 1.631740 1.582623 1.866970 1.958742 1.652726 1.057212 1.862637 1.372634 1.613619 1.889924 1.750049 1.776868 1.672008 1.632030 1.432207 2.190605 2.267740 2.258834 2.292884 2.395978 2.295843 2.486176 2.305046 2.427525 3.140676 2.255069 2.261255 2.244625 1.901498 1.704333 1.355360 1.304457 1.300156 1.177942 1.351750 1.937741 1.064172 1.408347 1.826191 1.631278 1.219672 1.616081 1.632110 1.260606 1.587698 2.121475 1.686287 1.984890 2.329995 1.713028 1.336710 1.979256 2.533448 2.595792 1.895245 2.704393 2.846588 3.313863 3.381291 3.151931 2.501849 2.980719 3.028235 3.261755 3.172534 2.844520 3.038843 3.252847 2.914341 3.038724 3.215839 3.202657 2.960533 2.993746 2.885360 3.029275 3.013793 3.313613 2.917495 2.509270 2.628751 2.670106 2.782706 2.772251 2.921998 2.862630 5.062658 5.345556 9.715323 9.756965 10.372496 21.195154 16.518839 16.515141 16.513936 16.508979 16.511943 16.594356 16.695901 16.486928 16.478006 34.731900 34.728172 34.798622 57.407042 57.391336 57.404916 57.379375 105.849779 105.842156 369.685496 561.675320 561.699713 561.824775</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.969793397436D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT431.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-15T14:38:22.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">Cl Cl Cl Si O O C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.203091 -0.207928 -0.208512 0.756772 -0.227878 -0.212752 -0.801569 -0.436633 0.236768 -0.524114 0.290276 0.292523 0.260125 0.261087 0.241874 0.242002 0.241051</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="51">-18.78116 -10.04952 -9.96454 -9.94892 -9.94260 -9.20376 -9.20345 -9.20335 -7.02742 -7.02700 -7.02691 -7.01678 -7.01659 -7.01649 -7.01640 -7.01638 -7.01629 -5.20480 -3.61690 -3.61682 -3.61234 -1.02778 -0.95056 -0.79964 -0.76749 -0.76688 -0.75153 -0.68194 -0.61908 -0.52226 -0.50237 -0.46804 -0.46481 -0.43038 -0.42957 -0.39827 -0.39340 -0.39132 -0.36952 -0.36794 -0.35839 -0.33906 -0.32184 -0.31298 -0.31268 -0.29973 -0.29892 -0.29837 -0.29059 -0.27571 -0.24861</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="90">-0.10712 -0.06496 -0.04164 -0.03702 0.02441 0.03203 0.08023 0.09111 0.09542 0.11965 0.13470 0.14947 0.15676 0.17176 0.18867 0.19182 0.21390 0.22296 0.24218 0.25386 0.25720 0.28204 0.29290 0.30846 0.32303 0.32771 0.36557 0.37291 0.37878 0.40647 0.45466 0.48262 0.49399 0.57097 0.57175 0.59690 0.62546 0.65332 0.67553 0.67788 0.68752 0.69105 0.72216 0.72966 0.73079 0.73834 0.77265 0.80348 0.82527 0.82560 0.83989 0.89474 0.90041 0.97989 1.01855 1.02859 1.04815 1.05076 1.09866 1.11894 1.21091 1.35640 1.62040 1.67949 4.66990 4.68472 4.77835 5.34198 5.84188 5.85084 5.87558 5.88158 5.88195 5.88727 5.89516 5.91647 5.92194 8.59973 8.62206 8.71588 22.37304 22.48814 22.53268 22.61947 41.48114 41.51462 142.66684 217.46509 217.48719 217.60119</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="146">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="146">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="146">-100.72457 -100.72426 -100.72416 -65.58778 -18.82570 -18.78116 -10.04952 -9.96454 -9.94892 -9.94260 -9.20376 -9.20345 -9.20335 -7.02742 -7.02700 -7.02691 -7.01678 -7.01659 -7.01649 -7.01640 -7.01638 -7.01629 -5.20480 -3.61690 -3.61682 -3.61234 -1.02778 -0.95056 -0.79964 -0.76749 -0.76688 -0.75153 -0.68194 -0.61908 -0.52226 -0.50237 -0.46804 -0.46481 -0.43038 -0.42957 -0.39827 -0.39340 -0.39132 -0.36952 -0.36794 -0.35839 -0.33906 -0.32184 -0.31298 -0.31268 -0.29973 -0.29892 -0.29837 -0.29059 -0.27571 -0.24861 -0.10712 -0.06496 -0.04164 -0.03702 0.02441 0.03203 0.08023 0.09111 0.09542 0.11965 0.13470 0.14947 0.15676 0.17176 0.18867 0.19182 0.21390 0.22296 0.24218 0.25386 0.25720 0.28204 0.29290 0.30846 0.32303 0.32771 0.36557 0.37291 0.37878 0.40647 0.45466 0.48262 0.49399 0.57097 0.57175 0.59690 0.62546 0.65332 0.67553 0.67788 0.68752 0.69105 0.72216 0.72966 0.73079 0.73834 0.77265 0.80348 0.82527 0.82560 0.83989 0.89474 0.90041 0.97989 1.01855 1.02859 1.04815 1.05076 1.09866 1.11894 1.21091 1.35640 1.62040 1.67949 4.66990 4.68472 4.77835 5.34198 5.84188 5.85084 5.87558 5.88158 5.88195 5.88727 5.89516 5.91647 5.92194 8.59973 8.62206 8.71588 22.37304 22.48814 22.53268 22.61947 41.48114 41.51462 142.66684 217.46509 217.48719 217.60119</array>
                        <matrix cols="146"
                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   O  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   O  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="146">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="146">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  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  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="146">0.74385 1.22400 0.97453 1.01188 1.07836 0.96121 1.79483 1.79183 1.80058 0.22813 0.22843 0.22760 0.81856 0.77949 0.89339 0.88642 0.83292 0.95547 0.74385 1.22400 0.97445 1.01205 1.07727 0.95912 1.80054 1.79670 1.79004 0.22783 0.22801 0.22854 0.89036 0.84242 0.75671 0.97342 0.90648 0.80570 0.74385 1.22400 0.97444 1.01206 1.07717 0.95924 1.80057 1.79537 1.79134 0.22783 0.22811 0.22845 0.89063 0.82538 0.77342 0.97399 0.88687 0.82518 0.74972 1.22032 0.89826 1.08260 0.89988 0.39354 1.97673 1.97098 1.97000 0.00802 0.01015 0.01059 0.47340 0.40902 0.39665 0.25464 0.22385 0.22651 1.13242 0.85927 0.95388 0.88916 0.97763 1.17727 1.25799 0.15689 0.38089 0.47347 1.13255 0.85915 0.97793 0.85684 1.30160 1.06127 1.01086 0.43026 0.22334 0.38004 1.17421 0.81433 0.70558 0.78382 0.85783 0.90188 0.94701 0.13504 0.16809 0.32376 1.17423 0.81420 0.72360 0.64870 0.83068 0.90405 0.95341 0.06367 0.12992 0.18579 1.17467 0.81398 0.80677 0.24207 0.87641 0.83409 0.71650 0.04281 0.06035 0.17916 1.17437 0.81433 0.75235 0.67525 0.68360 0.96385 0.98106 0.07224 0.18531 0.20044 0.50003 0.20051 0.49960 0.19836 0.50359 0.22993 0.50375 0.22961 0.50972 0.24509 0.50976 0.24521 0.51253 0.24848</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">Cl Cl Cl Si O O C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.231484 -0.237481 -0.237919 0.825148 -0.258874 -0.233832 -0.811549 -0.428262 0.253196 -0.502795 0.299461 0.302046 0.266474 0.266641 0.245198 0.245037 0.238996</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">-1.56257010e+00 2.07606650e-01 1.59858907e-02</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">-3.9717 0.5277 0.0406</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0068</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-88.1880 -95.3210 -89.5961</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.8869 -0.0093 -0.0925</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.8471 -4.2860 1.4389 -4.8869 -0.0093 -0.0925</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-351.6734 -13.2825 -0.3738 -76.2420 6.6423 -0.4507 -91.7080 -12.0868 -0.7353 0.0395</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3826.9539 -684.5900 -589.1928 -23.0956 -5.4145 -16.0145 -0.3751 -2.1907 -1.2723 -841.8563 -796.4310 -207.5701 -0.1234 -2.5289 -5.9623</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">-1976.074577</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.837E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.842E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.1167189,-3.1865153,1.0697964,-3.633318,-0.0069328,-0.0687975</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C4H7Cl3O2Si1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.5625701 0.2076067 0.0159859</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="3.75883877"
                        y3="-1.62318653"
                        z3="0.09487164">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000270287 0.000282305 0.000003956</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000092223 -0.000191365 0.000200524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000086103 -0.000152477 -0.000182469</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000513279 0.000131076 0.000010722</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000160985 -0.000187503 0.000151628</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000243670 -0.000414718 0.000201790</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000100428 0.000005024 -0.000001740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000248730 0.000095424 0.000226435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000207365 0.000254102 -0.000577661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000081218 0.000159794 0.000020219</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000047101 -0.000104759 0.000087461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000097782 -0.000122465 -0.000060408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000045670 0.000129865 -0.000009911</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000024634 0.000178194 -0.000048473</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000021005 -0.000124214 0.000007985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000804 -0.000129964 -0.000026234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000110021 0.000191681 -0.000003824</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="2.65262375"
                        y3="1.14397187"
                        z3="-1.8125564"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="2.64096526"
                        y3="1.31751972"
                        z3="1.71284085"/>
                  <atom elementType="Si"
                        id="a4"
                        x3="2.31297768"
                        y3="-0.0031036"
                        z3="0.00972371"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.89502498"
                        y3="0.78801554"
                        z3="0.00724521"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.19304649"
                        y3="-1.43527229"
                        z3="-0.00638925"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.55509727"
                        y3="-0.68440777"
                        z3="0.0384946"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.53443769"
                        y3="0.40645864"
                        z3="-0.00776232"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.92765806"
                        y3="-0.21291279"
                        z3="0.00022436"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.3060787"
                        y3="0.32215187"
                        z3="0.0053605"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.44806254"
                        y3="-1.29910155"
                        z3="0.95088186"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.44710384"
                        y3="-1.37561621"
                        z3="-0.81723501"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.4456254"
                        y3="1.03426708"
                        z3="-0.91492009"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.46003651"
                        y3="1.09704181"
                        z3="0.85324616"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-4.50359511"
                        y3="-0.29349691"
                        z3="0.89837439"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.50803792"
                        y3="-0.27267819"
                        z3="-0.90069121"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.90352824"
                        y3="1.24344931"
                        z3="0.017391"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">214.48609999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H7Cl3O2Si/c1-9-4(8)2-3-10(5,6)7/h2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,7,9,1,2,3,6,5,4/E:(5,6,7)/CRV:4.3,8.1/rA:17ClClClSiOO1CCC3CHHHHHHH/rB:;;s1s2s3;;;s4;s7;s5s6s8;s5;s7;s7;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000087475</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">45</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C4H7Cl3O2Si)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="3.75884"
                        y3="-1.62319"
                        z3="0.09487"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="2.65262"
                        y3="1.14397"
                        z3="-1.81256"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="2.64097"
                        y3="1.31752"
                        z3="1.71284"/>
                  <atom elementType="Si"
                        id="a4"
                        x3="2.31298"
                        y3="-0.0031"
                        z3="0.00972"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.89503"
                        y3="0.78802"
                        z3="0.00725"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.19305"
                        y3="-1.43527"
                        z3="-0.00639"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.5551"
                        y3="-0.68441"
                        z3="0.0385"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.53444"
                        y3="0.40646"
                        z3="-0.00776"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.92766"
                        y3="-0.21291"
                        z3="0.00022"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.30608"
                        y3="0.32215"
                        z3="0.00536"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.44806"
                        y3="-1.2991"
                        z3="0.95088"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.4471"
                        y3="-1.37562"
                        z3="-0.81724"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.44563"
                        y3="1.03427"
                        z3="-0.91492"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.46004"
                        y3="1.09704"
                        z3="0.85325"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-4.5036"
                        y3="-0.2935"
                        z3="0.89837"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.50804"
                        y3="-0.27268"
                        z3="-0.90069"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.90353"
                        y3="1.24345"
                        z3="0.01739"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
               </bondArray>
               <formula concise="C 4 H 7 Cl 3 O 2 Si 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">214.48609999999996</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/C4H7Cl3O2Si/c1-9-4(8)2-3-10(5,6)7/h2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,7,9,1,2,3,6,5,4/E:(5,6,7)/CRV:4.3,8.1/rA:17ClClClSiOO1CCC3CHHHHHHH/rB:;;s1s2s3;;;s4;s7;s5s6s8;s5;s7;s7;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9792.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=000087475-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000087475</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">35 35 35 28 16 16 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">34.9688527 34.9688527 34.9688527 27.9769284 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">3 3 3 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000579 0.000185 0.154528 0.041237</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.173534e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">878.9658079906</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">146</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">316</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">146</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">56</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="3.758839"
                                 y3="-1.623187"
                                 z3="0.094872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="2.652624"
                                 y3="1.143972"
                                 z3="-1.812556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="2.640965"
                                 y3="1.31752"
                                 z3="1.712841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Si"
                                 id="a4"
                                 x3="2.312978"
                                 y3="-0.003104"
                                 z3="0.009724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.895025"
                                 y3="0.788016"
                                 z3="0.007245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.193046"
                                 y3="-1.435272"
                                 z3="-0.006389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.555097"
                                 y3="-0.684408"
                                 z3="0.038495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.534438"
                                 y3="0.406459"
                                 z3="-0.007762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.927658"
                                 y3="-0.212913"
                                 z3="0.000224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.306079"
                                 y3="0.322152"
                                 z3="0.005361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.448063"
                                 y3="-1.299102"
                                 z3="0.950882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.447104"
                                 y3="-1.375616"
                                 z3="-0.817235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.445625"
                                 y3="1.034267"
                                 z3="-0.91492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.460037"
                                 y3="1.097042"
                                 z3="0.853246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-4.503595"
                                 y3="-0.293497"
                                 z3="0.898374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.508038"
                                 y3="-0.272678"
                                 z3="-0.900691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.903528"
                                 y3="1.243449"
                                 z3="0.017391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 7 Cl 3 O 2 Si 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">214.48609999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H7Cl3O2Si/c1-9-4(8)2-3-10(5,6)7/h2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,7,9,1,2,3,6,5,4/E:(5,6,7)/CRV:4.3,8.1/rA:17ClClClSiOO1CCC3CHHHHHHH/rB:;;s1s2s3;;;s4;s7;s5s6s8;s5;s7;s7;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 3.538243 0.000000 3.537686 3.529685 0.000000 2.173116 2.179873 2.179961 0.000000 7.077816 5.849341 5.816925 5.267748 0.000000 5.955712 5.778863 5.822480 4.728173 2.331517 0.000000 3.338929 3.342003 3.340957 1.885510 3.751313 2.849228 0.000000 4.749971 3.736117 3.724740 2.876773 2.391272 2.478499 1.542471 0.000000 5.859529 5.109432 5.113472 4.245834 1.392015 1.250854 2.527419 1.524712 0.000000 8.296702 7.239044 7.222719 6.627045 1.485970 2.748379 4.964403 3.772606 2.437869 0.000000 3.434970 4.297126 3.498015 2.458312 4.052499 2.812537 1.105330 2.189348 2.779857 5.111198 0.000000 3.443954 3.493323 4.297359 2.459499 4.065821 2.762503 1.105308 2.189626 2.767600 5.113886 1.769772 0.000000 5.075358 3.227527 4.063545 3.088850 2.628800 3.158723 2.205513 1.106782 2.142281 4.032013 3.118414 2.571778 0.000000 5.076780 4.098458 3.225481 3.100236 2.596224 3.186676 2.206327 1.106244 2.144187 4.013901 2.564310 3.118886 1.769339 0.000000 8.407229 7.786330 7.369089 6.880385 2.133373 2.731462 5.146122 4.131008 2.729216 1.102501 5.053011 5.350114 4.638762 4.276213 0.000000 8.435418 7.356186 7.776087 6.886783 2.133361 2.740545 5.165939 4.128928 2.733785 1.102515 5.389323 5.077093 4.267494 4.619387 1.799191 0.000000 9.124703 7.775219 7.733008 7.323381 2.059516 3.810882 5.789099 4.448610 3.313169 1.098125 5.997958 6.015427 4.559151 4.523793 1.816117 1.816020 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C4H7Cl3O2Si</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="2.937478"
                                 y3="1.657607"
                                 z3="-0.114322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.7933"
                                 y3="-1.063007"
                                 z3="1.83716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="1.78572"
                                 y3="-1.295723"
                                 z3="-1.684837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Si"
                                 id="a4"
                                 x3="1.471284"
                                 y3="0.057382"
                                 z3="-0.004817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.746218"
                                 y3="-0.668439"
                                 z3="0.00063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.016465"
                                 y3="1.545817"
                                 z3="-0.021724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.277869"
                                 y3="0.76002"
                                 z3="-0.048526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.381066"
                                 y3="-0.316213"
                                 z3="0.013903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.766401"
                                 y3="0.320299"
                                 z3="-0.007259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.151326"
                                 y3="-0.185012"
                                 z3="-0.008118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.375576"
                                 y3="1.360556"
                                 z3="-0.971329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.378711"
                                 y3="1.466832"
                                 z3="0.795247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.301734"
                                 y3="-0.92972"
                                 z3="0.931662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.313796"
                                 y3="-1.022069"
                                 z3="-0.835224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-5.339529"
                                 y3="0.417936"
                                 z3="-0.911745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-5.347423"
                                 y3="0.427465"
                                 z3="0.887403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-5.760248"
                                 y3="-1.098843"
                                 z3="-0.005843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 7 Cl 3 O 2 Si 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">214.48609999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H7Cl3O2Si/c1-9-4(8)2-3-10(5,6)7/h2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,7,9,1,2,3,6,5,4/E:(5,6,7)/CRV:4.3,8.1/rA:17ClClClSiOO1CCC3CHHHHHHH/rB:;;s1s2s3;;;s4;s7;s5s6s8;s5;s7;s7;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0536492 0.2964777 0.2905999</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= 4095 NPrTT= 18755 LenC2= 3438 LenP2D= 10510.</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= 146 RedAO= T EigKep= 4.07D-03 NBF= 146</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146</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= 141 141 141 141 141 MxSgAt= 17 MxSgA2= 17.</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">-1975.82570820797</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1975.22644799659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.599260211382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1975.92347665924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.697028662652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1976.03899975143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.115523092188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1976.05137762265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012377871222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1976.07180175043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020424127781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1976.07426517206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002463421627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1976.07433452106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069349001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1976.07433989989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005378829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1976.07458738540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000247485511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1976.07457620955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011175850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1976.07458847731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012267758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1976.07458893796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000460650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1976.07458896945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1976.07458897640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1976.07458897675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1976.07458897678</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">-1976.07458897679</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">-1976.07458898</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.969793370468e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.443231381869e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.618397614434e+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=59255254.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       84520 IEndB=       84520 NGot=   402653184 MDV=   344986119</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   344986119 LenY=   344964362</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=  10731 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=    17.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     18 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=11111111111111111</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= 402652864 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=59176080.</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= 10731 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 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 0 Test12= 9.33D-15 1.85D-09 XBig12= 1.51D+02 4.68D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 51 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 1 Test12= 9.33D-15 1.85D-09 XBig12= 8.76D+01 3.64D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 3.45D-01 1.06D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 2.45D-04 2.35D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">41 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 4.09D-08 3.27D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 8.78D-12 5.31D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 1.79D-15 7.55D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 253 with 54 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 99.80 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">116.542 8.045 96.218 -0.322 -0.114 86.646</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">153.435 18.412 196.181 -0.812 -0.293 157.921</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">PT396.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-15T14:40:35.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-100.72457 -100.72426 -100.72416 -65.58778 -18.82570 -18.78116 -10.04952 -9.96454 -9.94892 -9.94260 -9.20376 -9.20345 -9.20335 -7.02742 -7.02700 -7.02691 -7.01678 -7.01659 -7.01649 -7.01640 -7.01638 -7.01629 -5.20480 -3.61690 -3.61682 -3.61234 -1.02778 -0.95056 -0.79964 -0.76749 -0.76688 -0.75153 -0.68194 -0.61908 -0.52226 -0.50237 -0.46804 -0.46481 -0.43038 -0.42957 -0.39827 -0.39340 -0.39132 -0.36952 -0.36794 -0.35839 -0.33906 -0.32184 -0.31298 -0.31268 -0.29973 -0.29892 -0.29837 -0.29059 -0.27571 -0.24861</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="90">-0.10712 -0.06496 -0.04164 -0.03702 0.02441 0.03203 0.08023 0.09111 0.09542 0.11965 0.13470 0.14947 0.15676 0.17176 0.18866 0.19182 0.21390 0.22296 0.24218 0.25386 0.25720 0.28204 0.29290 0.30846 0.32303 0.32771 0.36557 0.37291 0.37878 0.40647 0.45465 0.48262 0.49398 0.57096 0.57176 0.59690 0.62546 0.65332 0.67552 0.67788 0.68752 0.69105 0.72215 0.72966 0.73079 0.73834 0.77265 0.80348 0.82527 0.82560 0.83989 0.89474 0.90041 0.97990 1.01855 1.02859 1.04814 1.05076 1.09866 1.11894 1.21091 1.35640 1.62040 1.67949 4.66990 4.68472 4.77835 5.34198 5.84188 5.85084 5.87558 5.88158 5.88195 5.88727 5.89517 5.91647 5.92194 8.59973 8.62206 8.71588 22.37303 22.48814 22.53268 22.61947 41.48114 41.51462 142.66684 217.46509 217.48719 217.60119</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="17">Cl Cl Cl Si O O C C C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="17">-0.231477 -0.237484 -0.237933 0.825163 -0.258869 -0.233824 -0.811555 -0.428280 0.253183 -0.502799 0.299462 0.302048 0.266478 0.266647 0.245201 0.245042 0.238994</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="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">Cl Cl Cl Si O O C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">-0.231477 -0.237484 -0.237933 0.825163 -0.258869 -0.233824 -0.210044 0.104845 0.253183 0.226438</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">-1.56499478e+00 -1.88297176e-01 -1.55854241e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.16541537e+02 8.04452558e+00 9.62178613e+01 -3.22478054e-01 -1.14261365e-01 8.66460152e+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">-14.4902 -8.3946 -7.0978 -0.0029 -0.0016 0.0014 5.8824 32.0742 54.7798</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="45">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="45">-12.1396 32.0282 54.7364 55.6548 75.1877 125.7345 132.0223 137.1551 165.1595 177.2981 200.5399 255.5882 281.9410 389.8968 426.5874 495.1274 525.2534 550.5877 650.6310 752.5224 758.5330 852.2360 944.9104 954.6632 1060.4628 1114.1456 1143.4638 1148.5274 1149.0557 1246.7478 1277.9970 1348.9694 1407.9259 1423.7349 1448.1682 1454.4554 1462.5726 1648.5599 3004.2044 3009.9781 3021.5741 3056.7650 3086.4730 3113.3425 3157.8939</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="45">6.0014 6.8461 5.2574 3.0270 1.1198 10.2635 6.3065 10.0274 3.5310 10.8385 3.8093 17.1739 4.4054 10.5832 5.4965 12.8426 21.1924 2.6973 5.7485 1.4598 5.1713 5.1407 6.8114 1.7049 3.9424 1.2647 1.2521 2.4018 1.6557 1.3598 1.1131 1.5951 1.0886 1.1909 1.0850 1.0495 1.0505 8.8603 1.0604 1.0302 1.0585 1.1001 1.1012 1.1050 1.1048</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="45">0.0005 0.0041 0.0093 0.0055 0.0037 0.0956 0.0648 0.1111 0.0567 0.2007 0.0903 0.6610 0.2063 0.9479 0.5893 1.8550 3.4448 0.4818 1.4337 0.4871 1.7531 2.1998 3.5832 0.9155 2.6122 0.9250 0.9645 1.8667 1.2880 1.2453 1.0711 1.7102 1.2714 1.4222 1.3406 1.3081 1.3240 14.1876 5.6387 5.4995 5.6939 6.0563 6.1809 6.3103 6.4914</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="45">1.8544 0.2270 0.9513 0.3472 0.4368 1.0570 0.0604 3.3529 15.9662 10.4128 0.0455 10.6297 21.5816 49.3469 15.2294 96.4084 126.9332 1.4893 9.5593 60.2366 43.7964 0.5474 7.1708 9.2467 58.4196 0.0435 26.3846 167.0250 82.9285 101.3070 0.0084 50.9455 9.4692 27.6162 32.1388 15.4196 13.1603 157.8884 11.5193 26.3185 5.8133 1.8810 0.3610 24.0847 13.5289</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="17">17 17 17 14 8 8 6 6 6 6 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2295">0.00 0.00 -0.06 -0.03 0.07 0.03 0.03 -0.07 0.04 0.00 0.00 -0.02 0.00 0.00 -0.26 0.00 0.00 0.45 0.00 -0.01 -0.08 0.00 -0.01 -0.09 0.00 0.00 0.07 0.00 0.00 -0.08 0.03 -0.02 -0.09 -0.03 0.01 -0.09 0.06 -0.06 -0.13 -0.06 0.05 -0.13 0.02 0.40 0.18 -0.02 -0.39 0.18 0.00 0.00 -0.49 -0.01 0.00 -0.08 0.23 -0.02 0.03 -0.21 0.02 0.03 0.00 0.00 0.08 0.00 0.00 -0.12 -0.01 0.00 -0.01 0.00 0.01 0.26 0.00 0.01 0.12 0.00 0.00 0.00 0.00 -0.01 -0.30 -0.03 0.15 0.35 0.03 -0.11 0.36 -0.08 -0.03 0.11 0.07 0.04 0.10 0.11 -0.01 -0.32 -0.12 -0.01 -0.32 0.00 -0.01 -0.38 0.16 -0.09 0.00 -0.15 0.03 -0.01 -0.09 0.04 -0.03 0.00 0.06 -0.03 0.10 -0.07 0.02 -0.07 -0.02 0.03 0.02 0.12 -0.05 0.06 0.09 0.21 0.02 0.00 0.08 0.06 -0.19 -0.10 -0.03 -0.06 -0.16 0.06 0.26 -0.17 0.10 0.32 0.36 0.08 -0.12 0.39 0.08 -0.24 -0.14 -0.06 -0.17 -0.14 0.13 -0.24 -0.11 -0.08 0.04 -0.01 0.01 -0.03 -0.03 0.10 -0.01 -0.02 0.00 -0.03 -0.03 -0.04 0.04 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               <property>
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                  <array dataType="xsd:double" dictRef="cc:forces" size="51">0.00026355 -0.00029817 -0.00001476 0.00010185 0.00018856 -0.00020132 0.00010753 0.00013403 0.00019513 -0.00052670 -0.00013678 -0.00001059 0.00014085 0.00019280 -0.00015247 0.00024378 0.00041056 -0.00020034 -0.00010868 -0.00000320 0.00000165 -0.00023960 -0.00010381 -0.00022845 -0.00019939 -0.00025219 0.00057874 -0.00007499 -0.00016427 -0.00002138 0.00005718 0.00011225 -0.00008745 0.00010847 0.00013398 0.00006169 0.00003833 -0.00011787 0.00001130 -0.00004869 -0.00015978 0.00004621 0.00002148 0.00012322 -0.00000881 0.00000480 0.00013182 0.00002568 0.00011022 -0.00019115 0.00000518</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="3.758839"
                        y3="-1.623187"
                        z3="0.094872">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000263553 0.000298175 0.000014764</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000101852 -0.000188561 0.000201321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000107528 -0.000134030 -0.000195129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000526702 0.000136776 0.000010592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000140850 -0.000192799 0.000152465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000243776 -0.000410556 0.000200343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000108677 0.000003203 -0.000001646</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000239595 0.000103813 0.000228451</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000199390 0.000252186 -0.000578739</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000074986 0.000164269 0.000021385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000057179 -0.000112246 0.000087455</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000108474 -0.000133984 -0.000061694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000038326 0.000117866 -0.000011298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000048692 0.000159779 -0.000046210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000021478 -0.000123223 0.000008807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000004802 -0.000131817 -0.000025682</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000110225 0.000191148 -0.000005183</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="2.652624"
                        y3="1.143972"
                        z3="-1.812556"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="2.640965"
                        y3="1.31752"
                        z3="1.712841"/>
                  <atom elementType="Si"
                        id="a4"
                        x3="2.312978"
                        y3="-0.003104"
                        z3="0.009724"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.895025"
                        y3="0.788016"
                        z3="0.007245"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.193046"
                        y3="-1.435272"
                        z3="-0.006389"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.555097"
                        y3="-0.684408"
                        z3="0.038495"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.534438"
                        y3="0.406459"
                        z3="-0.007762"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.927658"
                        y3="-0.212913"
                        z3="0.000224"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.306079"
                        y3="0.322152"
                        z3="0.005361"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.448063"
                        y3="-1.299102"
                        z3="0.950882"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.447104"
                        y3="-1.375616"
                        z3="-0.817235"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.445625"
                        y3="1.034267"
                        z3="-0.91492"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.460037"
                        y3="1.097042"
                        z3="0.853246"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-4.503595"
                        y3="-0.293497"
                        z3="0.898374"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.508038"
                        y3="-0.272678"
                        z3="-0.900691"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.903528"
                        y3="1.243449"
                        z3="0.017391"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">214.48609999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H7Cl3O2Si/c1-9-4(8)2-3-10(5,6)7/h2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,7,9,1,2,3,6,5,4/E:(5,6,7)/CRV:4.3,8.1/rA:17ClClClSiOO1CCC3CHHHHHHH/rB:;;s1s2s3;;;s4;s7;s5s6s8;s5;s7;s7;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
