<?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-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000087353</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="-1.3023"
                        y3="1.6377"
                        z3="-1.8971"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-1.3014"
                        y3="-1.6420"
                        z3="-1.8926"/>
                  <atom elementType="Si"
                        id="a3"
                        x3="-0.9254"
                        y3="-0.0005"
                        z3="-0.8120"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.1600"
                        y3="0.0008"
                        z3="0.7112"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.9324"
                        y3="1.2573"
                        z3="1.5804"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.6224"
                        y3="-0.0002"
                        z3="0.2123"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.9317"
                        y3="-1.2542"
                        z3="1.5825"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.8044"
                        y3="0.0000"
                        z3="-0.3147"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.5359"
                        y3="-1.2079"
                        z3="-0.1033"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.5360"
                        y3="1.2082"
                        z3="-0.1051"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.8762"
                        y3="-1.2077"
                        z3="0.2827"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.8764"
                        y3="1.2082"
                        z3="0.2808"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.5465"
                        y3="0.0003"
                        z3="0.4747"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.1057"
                        y3="2.1821"
                        z3="1.0185"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.6168"
                        y3="1.2661"
                        z3="2.4372"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.9124"
                        y3="1.2960"
                        z3="1.9803"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.8496"
                        y3="-0.8859"
                        z3="-0.3917"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.8501"
                        y3="0.8843"
                        z3="-0.3934"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.3198"
                        y3="0.0003"
                        z3="1.0585"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.9118"
                        y3="-1.2917"
                        z3="1.9823"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.6160"
                        y3="-1.2617"
                        z3="2.4394"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.1047"
                        y3="-2.1801"
                        z3="1.0224"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.0525"
                        y3="-2.1756"
                        z3="-0.2296"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.0526"
                        y3="2.1758"
                        z3="-0.2328"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.3977"
                        y3="-2.1480"
                        z3="0.4366"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.3982"
                        y3="2.1485"
                        z3="0.4333"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.5898"
                        y3="0.0004"
                        z3="0.7766"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
               </bondArray>
               <formula concise="C 10 H 14 Cl 2 Si 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">219.0984999999999</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/C10H14Cl2Si/c1-10(2,3)13(11,12)9-7-5-4-6-8-9/h4-8H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,13,11,12,9,10,8,4,1,2,3/E:(1,2,3)(5,6)(7,8)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:27ClClSiCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s3;s4;s4;s4;s3;s8;s8;s9;s10;s11s12;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;/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-12864.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=000087353.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">000087353</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">35 35 28 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">34.9688527 34.9688527 27.9769284 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="27">3 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="27">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">3 3 4 8 5 6 7 14 15 16 17 18 19 20 21 22 9 10 11 23 12 24 13 25 13 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">2.0008 2.0009 1.9607 1.7999 1.5447 1.5452 1.5448 1.0959 1.0966 1.0963 1.0959 1.0959 1.0965 1.0961 1.0966 1.0959 1.4279 1.4279 1.3948 1.0891 1.3948 1.0891 1.3948 1.0862 1.3949 1.0861 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">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="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 1 2 2 4 3 3 3 5 5 6 4 4 4 14 14 15 4 4 4 17 17 18 4 4 4 20 20 21 3 3 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">2 4 8 4 8 8 5 6 7 6 7 7 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 9 10 10 11 23 23 12 24 24 13 25 25 13 26 26 12 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">110.0852 107.5875 109.3088 107.5639 109.2715 112.9864 110.1757 110.1886 110.1561 108.7634 108.765 108.7514 112.0004 110.7451 111.7815 107.1655 107.7205 107.1807 112.0061 111.9976 110.6566 107.7344 107.0881 107.0972 111.7797 110.7363 112.0122 107.1801 107.7225 107.1626 122.2105 122.2223 115.5672 122.2182 120.4715 117.3066 122.2064 120.4706 117.3193 120.0017 120.03 119.9681 120.0074 120.0338 119.9586 119.9992 119.9986 120.0021</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="66">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">1 1 1 2 2 2 8 8 8 1 1 2 2 4 4 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 3 3 10 10 3 3 9 9 8 8 23 23 8 8 24 24 9 9 25 25 10 10 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="66">5 6 7 5 6 7 5 6 7 9 10 9 10 9 10 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 11 23 11 23 12 24 12 24 13 25 13 25 13 26 13 26 12 27 12 27 11 27 11 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="66">-60.7426 59.2728 179.2607 -179.3108 -59.2954 60.6926 60.0047 -179.9799 -59.992 -150.2394 29.7777 -29.7095 150.3075 89.9978 -89.9852 60.5878 -179.8469 -60.4075 -60.2852 59.2801 178.7196 -178.5782 -59.0129 60.4265 60.5766 -60.5952 179.9878 -178.5583 60.2699 -59.1471 -60.2567 178.5715 59.1545 60.4137 179.8452 -60.5913 -60.4324 58.9992 178.5626 -178.733 -59.3014 60.262 -179.9684 -0.6917 0.0156 179.2923 179.9744 0.6955 -0.0096 -179.2886 -0.0142 179.8161 -179.3126 0.5177 0.0022 -179.82 179.3027 -0.5195 0.0059 179.916 -179.8245 0.0856 0.0 -179.9101 179.8224 -0.0878</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">151</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 7021 NPrTT= 33208 LenC2= 6473 LenP2D= 20306.</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= 182 RedAO= T EigKep= 1.05D-03 NBF= 182</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182</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 151</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="75">0.00230 0.00230 0.00230 0.00230 0.01675 0.01904 0.01917 0.01996 0.02069 0.02092 0.02157 0.02158 0.02169 0.02239 0.04656 0.04711 0.05116 0.05244 0.05256 0.05329 0.05602 0.05629 0.05631 0.06087 0.07679 0.12082 0.13598 0.14555 0.14739 0.15987 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16015 0.16043 0.16115 0.16155 0.17871 0.18721 0.20720 0.22000 0.22025 0.24565 0.24983 0.27004 0.28104 0.28194 0.28441 0.34058 0.34070 0.34103 0.34122 0.34137 0.34141 0.34144 0.34279 0.34493 0.34595 0.34916 0.35081 0.35259 0.35271 0.35886 0.39129 0.40024 0.43644 0.45678 0.46489 0.47455</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.89806488D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00167347 0.00000097</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000057 0.00000022</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="141">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="141">4.17640 4.17641 3.65082 3.57819 2.93829 2.92970 2.93828 2.08881 2.09281 2.09037 2.08819 2.08820 2.09315 2.09037 2.09281 2.08881 2.68691 2.68692 2.66998 2.07162 2.66998 2.07162 2.67221 2.07027 2.67221 2.07027 2.07078 1.88738 1.88534 1.88439 1.88536 1.88435 2.03275 1.88158 1.93221 1.88162 1.92335 1.92086 1.92336 1.94975 1.90193 1.95723 1.88084 1.89327 1.87795 1.94968 1.94969 1.90583 1.88747 1.88447 1.88446 1.95724 1.90193 1.94977 1.87795 1.89326 1.88083 2.10262 2.10260 2.07740 2.10183 2.09594 2.08524 2.10183 2.09596 2.08521 2.09656 2.09015 2.09645 2.09656 2.09015 2.09645 2.09212 2.09550 2.09551 -1.08605 1.01893 3.12394 -3.12376 -1.01878 1.08624 1.03670 -3.14150 -1.03649 -2.60695 0.57104 -0.57028 2.60772 1.55298 -1.55222 1.09470 -3.11228 -1.03505 -1.01584 1.06037 3.13760 -3.14055 -1.06434 1.01288 1.05853 -1.05827 -3.14146 3.13848 1.02169 -1.06150 -1.02147 -3.13827 1.06173 1.03504 3.11226 -1.09472 -1.01288 1.06434 3.14055 -3.13759 -1.06037 1.01584 -3.09428 0.06799 0.01143 -3.10948 3.09428 -0.06801 -0.01143 3.10946 -0.00293 -3.13608 3.11811 -0.01504 0.00293 3.13608 -3.11809 0.01506 -0.00573 -3.13619 3.12739 -0.00307 0.00573 3.13619 -3.12739 0.00307</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="141">-0.00011 -0.00011 -0.00002 0.00001 0.00002 0.00005 0.00002 0.00002 0.00004 0.00004 0.00002 0.00002 0.00003 0.00004 0.00004 0.00002 0.00002 0.00002 -0.00002 0.00004 -0.00002 0.00004 0.00006 0.00002 0.00006 0.00002 0.00001 0.00010 -0.00011 -0.00006 -0.00011 -0.00006 0.00024 0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00004 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00004 0.00002 0.00001 -0.00004 0.00002 -0.00005 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="141">-0.00026 -0.00026 -0.00021 -0.00061 -0.00006 0.00006 -0.00006 0.00013 0.00011 0.00015 0.00013 0.00013 0.00019 0.00015 0.00011 0.00013 0.00005 0.00005 -0.00001 0.00015 -0.00001 0.00015 0.00016 0.00008 0.00016 0.00008 0.00010 0.00022 -0.00038 -0.00005 -0.00038 -0.00005 0.00063 -0.00006 -0.00019 -0.00005 0.00012 0.00004 0.00012 0.00003 -0.00009 -0.00001 0.00004 0.00000 0.00003 -0.00003 -0.00003 -0.00008 0.00000 0.00008 0.00007 -0.00001 -0.00009 0.00003 0.00004 0.00000 0.00004 0.00014 0.00014 -0.00026 0.00019 -0.00014 -0.00005 0.00019 -0.00014 -0.00005 0.00003 -0.00013 0.00010 0.00003 -0.00013 0.00010 -0.00017 0.00008 0.00008 -0.00006 -0.00006 -0.00006 0.00008 0.00008 0.00008 0.00001 0.00001 0.00001 0.00035 -0.00056 0.00056 -0.00035 0.00045 -0.00045 0.00015 0.00015 0.00013 0.00034 0.00035 0.00032 0.00007 0.00008 0.00006 -0.00003 0.00001 -0.00001 -0.00014 -0.00010 -0.00012 0.00008 0.00012 0.00010 -0.00014 -0.00017 -0.00016 -0.00007 -0.00009 -0.00008 -0.00034 -0.00036 -0.00035 -0.00041 -0.00027 0.00049 0.00063 0.00041 0.00026 -0.00048 -0.00064 -0.00020 -0.00003 -0.00035 -0.00018 0.00020 0.00003 0.00035 0.00018 -0.00009 0.00050 -0.00026 0.00033 0.00009 -0.00050 0.00027 -0.00033</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="141">-0.00024 -0.00025 0.00015 0.00022 0.00011 0.00013 0.00011 -0.00006 0.00000 -0.00001 -0.00005 -0.00005 -0.00008 -0.00001 0.00000 -0.00006 0.00005 0.00005 -0.00007 -0.00003 -0.00007 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00008 0.00045 -0.00036 -0.00023 -0.00035 -0.00022 0.00073 0.00008 -0.00024 0.00008 0.00011 -0.00013 0.00011 0.00004 0.00006 0.00008 -0.00007 -0.00003 -0.00010 0.00005 0.00005 -0.00017 0.00011 -0.00002 -0.00002 0.00009 0.00006 0.00004 -0.00010 -0.00003 -0.00007 0.00004 0.00004 -0.00011 0.00005 -0.00004 -0.00001 0.00005 -0.00004 -0.00001 0.00005 -0.00013 0.00008 0.00005 -0.00013 0.00008 -0.00007 0.00004 0.00004 0.00001 0.00004 0.00008 -0.00014 -0.00011 -0.00007 -0.00007 -0.00004 0.00000 -0.00050 0.00021 -0.00021 0.00050 -0.00035 0.00037 -0.00040 -0.00042 -0.00045 -0.00021 -0.00023 -0.00026 -0.00033 -0.00035 -0.00038 0.00010 -0.00011 -0.00001 0.00011 -0.00010 0.00000 0.00008 -0.00013 -0.00002 0.00045 0.00043 0.00040 0.00039 0.00036 0.00034 0.00027 0.00024 0.00022 -0.00034 0.00006 -0.00104 -0.00064 0.00032 -0.00005 0.00103 0.00065 0.00028 0.00022 -0.00012 -0.00018 -0.00026 -0.00020 0.00011 0.00017 0.00050 -0.00046 0.00057 -0.00040 -0.00051 0.00045 -0.00057 0.00040</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="141">-0.00050 -0.00051 -0.00006 -0.00038 0.00005 0.00019 0.00005 0.00007 0.00011 0.00015 0.00008 0.00007 0.00011 0.00015 0.00011 0.00007 0.00009 0.00009 -0.00008 0.00013 -0.00008 0.00013 0.00014 0.00007 0.00014 0.00007 0.00002 0.00067 -0.00074 -0.00028 -0.00073 -0.00027 0.00136 0.00002 -0.00044 0.00003 0.00023 -0.00009 0.00023 0.00007 -0.00003 0.00007 -0.00003 -0.00003 -0.00006 0.00002 0.00002 -0.00025 0.00011 0.00005 0.00005 0.00007 -0.00004 0.00006 -0.00006 -0.00003 -0.00002 0.00019 0.00019 -0.00037 0.00023 -0.00018 -0.00006 0.00024 -0.00018 -0.00006 0.00008 -0.00026 0.00018 0.00008 -0.00026 0.00018 -0.00025 0.00013 0.00013 -0.00005 -0.00001 0.00003 -0.00006 -0.00003 0.00002 -0.00006 -0.00003 0.00001 -0.00015 -0.00034 0.00034 0.00016 0.00010 -0.00008 -0.00025 -0.00026 -0.00032 0.00013 0.00012 0.00006 -0.00025 -0.00026 -0.00032 0.00007 -0.00010 -0.00002 -0.00003 -0.00020 -0.00012 0.00016 -0.00001 0.00008 0.00031 0.00026 0.00025 0.00032 0.00027 0.00025 -0.00006 -0.00011 -0.00013 -0.00075 -0.00020 -0.00055 -0.00001 0.00074 0.00021 0.00054 0.00002 0.00008 0.00018 -0.00047 -0.00036 -0.00006 -0.00018 0.00047 0.00035 0.00041 0.00004 0.00030 -0.00007 -0.00042 -0.00005 -0.00030 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="141">4.17590 4.17591 3.65077 3.57781 2.93834 2.92989 2.93834 2.08889 2.09292 2.09052 2.08827 2.08827 2.09326 2.09052 2.09292 2.08889 2.68700 2.68701 2.66990 2.07175 2.66990 2.07175 2.67235 2.07033 2.67235 2.07033 2.07080 1.88805 1.88459 1.88411 1.88463 1.88408 2.03411 1.88161 1.93178 1.88165 1.92358 1.92077 1.92359 1.94982 1.90190 1.95730 1.88082 1.89324 1.87789 1.94969 1.94971 1.90558 1.88758 1.88453 1.88451 1.95731 1.90189 1.94984 1.87789 1.89323 1.88081 2.10281 2.10278 2.07703 2.10206 2.09575 2.08517 2.10207 2.09577 2.08515 2.09664 2.08989 2.09663 2.09663 2.08989 2.09663 2.09187 2.09563 2.09563 -1.08610 1.01892 3.12397 -3.12382 -1.01880 1.08625 1.03664 -3.14153 -1.03647 -2.60711 0.57070 -0.56993 2.60787 1.55308 -1.55230 1.09444 -3.11254 -1.03537 -1.01571 1.06049 3.13766 -3.14081 -1.06461 1.01257 1.05860 -1.05837 -3.14147 3.13845 1.02149 -1.06162 -1.02131 -3.13828 1.06180 1.03535 3.11252 -1.09447 -1.01256 1.06461 3.14080 -3.13765 -1.06048 1.01571 -3.09503 0.06779 0.01088 -3.10949 3.09502 -0.06780 -0.01089 3.10948 -0.00285 -3.13589 3.11765 -0.01539 0.00287 3.13590 -3.11763 0.01541 -0.00532 -3.13615 3.12769 -0.00314 0.00531 3.13614 -3.12769 0.00314</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">0.000243 0.000035 0.006050 0.001673</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">-4.696068e-07</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="27">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">3 3 4 8 5 6 7 14 15 16 17 18 19 20 21 22 9 10 11 23 12 24 13 25 13 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">2.2101 2.2101 1.9319 1.8935 1.5549 1.5503 1.5549 1.1054 1.1075 1.1062 1.105 1.105 1.1076 1.1062 1.1075 1.1054 1.4219 1.4219 1.4129 1.0963 1.4129 1.0963 1.4141 1.0955 1.4141 1.0955 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 1 2 2 4 3 3 3 5 5 6 4 4 4 14 14 15 4 4 4 17 17 18 4 4 4 20 20 21 3 3 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">2 4 8 4 8 8 5 6 7 6 7 7 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 9 10 10 11 23 23 12 24 24 13 25 25 13 26 26 12 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">108.1389 108.0218 107.9674 108.023 107.9652 116.4681 107.8069 110.7077 107.8086 110.2 110.0573 110.2005 111.7126 108.9728 112.141 107.7644 108.4764 107.5986 111.7082 111.7091 109.1962 108.1442 107.9725 107.9714 112.1415 108.9726 111.7138 107.5983 108.4759 107.7637 120.4715 120.4699 119.0264 120.4259 120.0884 119.4752 120.426 120.0895 119.474 120.1241 119.7566 120.1176 120.1239 119.7567 120.1176 119.8696 120.0635 120.0638</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">1 1 1 2 2 2 8 8 8 1 1 2 2 4 4 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 3 3 10 10 3 3 9 9 8 8 23 23 8 8 24 24 9 9 25 25 10 10 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">5 6 7 5 6 7 5 6 7 9 10 9 10 9 10 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 11 23 11 23 12 24 12 24 13 25 13 25 13 26 13 26 12 27 12 27 11 27 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">-62.2262 58.3804 178.9888 -178.9783 -58.3717 62.2367 59.3987 -179.9947 -59.3863 -149.3675 32.7181 -32.6745 149.4111 88.979 -88.9354 62.7215 -178.3204 -59.3041 -58.2032 60.7549 179.7712 -179.9405 -60.9824 58.0339 60.6491 -60.6343 -179.9922 179.8217 58.5383 -60.8197 -58.5261 -179.8095 60.8326 59.3033 178.3193 -62.7228 -58.0335 60.9825 179.9403 -179.7705 -60.7545 58.2034 -177.2891 3.8956 0.6551 -178.1602 177.2892 -3.8968 -0.6551 178.1589 -0.1677 -179.6841 178.6548 -0.8616 0.1677 179.6841 -178.6535 0.8628 -0.3285 -179.6905 179.1861 -0.1759 0.3286 179.6905 -179.1861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-1.3023"
                                 y3="1.6377"
                                 z3="-1.8971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.3014"
                                 y3="-1.6420"
                                 z3="-1.8926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Si"
                                 id="a3"
                                 x3="-0.9254"
                                 y3="-0.0005"
                                 z3="-0.8120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.1600"
                                 y3="0.0008"
                                 z3="0.7112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.9324"
                                 y3="1.2573"
                                 z3="1.5804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.6224"
                                 y3="-0.0002"
                                 z3="0.2123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.9317"
                                 y3="-1.2542"
                                 z3="1.5825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.8044"
                                 y3="0.0000"
                                 z3="-0.3147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.5359"
                                 y3="-1.2079"
                                 z3="-0.1033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.5360"
                                 y3="1.2082"
                                 z3="-0.1051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.8762"
                                 y3="-1.2077"
                                 z3="0.2827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.8764"
                                 y3="1.2082"
                                 z3="0.2808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.5465"
                                 y3="0.0003"
                                 z3="0.4747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.1057"
                                 y3="2.1821"
                                 z3="1.0185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.6168"
                                 y3="1.2661"
                                 z3="2.4372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.9124"
                                 y3="1.2960"
                                 z3="1.9803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.8496"
                                 y3="-0.8859"
                                 z3="-0.3917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.8501"
                                 y3="0.8843"
                                 z3="-0.3934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.3198"
                                 y3="0.0003"
                                 z3="1.0585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.9118"
                                 y3="-1.2917"
                                 z3="1.9823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.6160"
                                 y3="-1.2617"
                                 z3="2.4394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.1047"
                                 y3="-2.1801"
                                 z3="1.0224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.0525"
                                 y3="-2.1756"
                                 z3="-0.2296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.0526"
                                 y3="2.1758"
                                 z3="-0.2328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.3977"
                                 y3="-2.1480"
                                 z3="0.4366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.3982"
                                 y3="2.1485"
                                 z3="0.4333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.5898"
                                 y3="0.0004"
                                 z3="0.7766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 14 Cl 2 Si 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">219.0984999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14Cl2Si/c1-10(2,3)13(11,12)9-7-5-4-6-8-9/h4-8H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,13,11,12,9,10,8,4,1,2,3/E:(1,2,3)(5,6)(7,8)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:27ClClSiCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s3;s4;s4;s4;s3;s8;s8;s9;s10;s11s12;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 3.279703 0.000000 2.000799 2.000898 0.000000 3.196611 3.196210 1.960708 0.000000 3.554537 4.567913 2.884387 1.544701 0.000000 3.537676 3.537393 2.884961 1.545159 2.511793 0.000000 4.568024 3.553025 2.884100 1.544768 2.511501 2.511659 0.000000 3.102295 3.101665 1.799865 3.136900 3.558410 4.458059 3.557897 0.000000 4.401197 3.382353 2.831619 3.972914 4.576151 5.307184 3.855945 1.427867 0.000000 3.384033 4.401095 2.831811 3.972981 3.856568 5.307548 4.575626 1.427907 2.416101 0.000000 5.505242 4.729999 4.136165 5.196864 5.557237 6.610205 4.980717 2.471393 1.394776 2.789820 0.000000 4.731728 5.504664 4.136285 5.196959 4.981559 6.610546 5.556587 2.471346 2.789626 1.394844 2.415901 0.000000 5.640689 5.639450 4.653331 5.711399 5.728959 7.173701 5.728147 2.853465 2.415853 2.416051 1.394787 1.394867 0.000000 3.072873 4.872899 3.083437 2.203509 1.095910 2.777188 3.486622 3.873973 5.100175 3.933565 6.070541 5.129718 6.083037 0.000000 4.544464 5.379079 3.875875 2.188316 1.096625 2.750441 2.748051 4.569526 5.460745 4.869537 6.398016 5.901581 6.590897 1.764366 0.000000 3.911906 4.876732 3.078639 2.201060 1.096274 3.485693 2.775020 3.145480 4.074933 3.217338 4.848077 4.153434 4.881338 1.770366 1.764832 0.000000 3.888897 3.052493 3.084077 2.203945 3.486853 1.095856 2.776950 4.738192 5.402820 5.785506 6.767182 7.076481 7.499220 3.800326 3.762124 4.360529 0.000000 3.052869 3.889173 3.084148 2.203895 2.777155 1.095929 3.486778 4.738412 5.785366 5.403527 7.076488 6.767958 7.499650 2.592427 3.111125 3.799214 1.770201 0.000000 4.530117 4.529556 3.875658 2.187545 2.748110 1.096550 2.747975 5.305007 6.090874 6.091254 7.337816 7.338197 7.887934 3.108712 2.530469 3.760177 1.763383 1.763544 0.000000 4.876845 3.910160 3.078229 2.200967 2.774986 3.485430 1.096103 3.144843 3.216828 4.074121 4.152667 4.847170 4.880426 3.797577 3.107459 2.587701 3.798844 4.360336 3.759938 0.000000 5.379364 4.543019 3.875610 2.188268 2.747827 2.750309 1.096631 4.569036 4.868931 5.460219 5.900723 6.397376 6.590076 3.760202 2.527801 3.107226 3.110968 3.762057 2.530309 1.764692 0.000000 4.872671 3.071167 3.083250 2.203685 3.486656 2.776984 1.095870 3.873440 3.932727 5.099660 5.128556 6.069753 6.081955 4.362202 3.760346 3.797687 2.592163 3.800192 3.108394 1.770218 1.764306 0.000000 4.781934 2.931065 2.997055 3.992741 4.895971 5.175165 3.610836 2.191354 1.089069 3.420435 2.127243 3.877786 3.383876 5.524629 5.693934 4.560318 5.071507 5.781462 5.937622 3.087435 4.627814 3.396386 0.000000 2.933428 4.782452 2.997372 3.992814 3.611310 5.175782 4.895535 2.191442 3.420493 1.089143 3.878057 2.127506 3.384212 3.397153 4.628277 3.087569 5.781939 5.072498 5.938260 4.559506 5.693477 5.524304 4.351401 0.000000 6.470524 5.269037 4.985976 5.964962 6.427621 7.344737 5.523990 3.450154 2.154432 3.876009 1.086191 3.400016 2.153784 7.026791 7.199492 5.728971 7.402860 7.900275 8.035033 4.657706 6.400103 5.533588 2.438144 4.964155 0.000000 5.271279 6.470235 4.986230 5.965185 5.524977 7.345378 6.427041 3.450124 3.875761 2.154490 3.399889 1.086138 2.153711 5.535025 6.401130 4.658459 7.900558 7.404018 8.035743 5.728043 7.198924 7.026075 4.963828 2.438498 4.296501 0.000000 6.674299 6.672956 5.739432 6.750117 6.690664 8.231565 6.689803 3.939567 3.400076 3.400275 2.154035 2.154144 1.086102 7.046137 7.502978 5.779418 8.565858 8.566335 8.914059 5.778481 7.502090 7.044951 4.273161 4.273528 2.480388 2.480343 0.000000</array>
                  </module>
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.3065 1.0564 -8.3629 -0.0036 -2.0107 -0.0092</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">131.4692 0.1145 89.8497 50.5362 0.0398 46.0147 31.2579 0.0246 34.0765 -0.0138</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2600.7983 -916.8479 -1032.7464 -0.0381 -60.1470 -0.0876 -0.1162 -121.6825 0.0261 -588.6831 -645.5515 -349.5689 -0.0433 -31.4476 -0.0470</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="-1.36435"
                                 y3="1.787497"
                                 z3="-1.975284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.364173"
                                 y3="-1.7916"
                                 z3="-1.971764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Si"
                                 id="a3"
                                 x3="-0.964738"
                                 y3="-0.000813"
                                 z3="-0.739727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.212691"
                                 y3="0.000602"
                                 z3="0.735052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.944597"
                                 y3="1.275659"
                                 z3="1.58358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.673823"
                                 y3="-0.000081"
                                 z3="0.216776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.944352"
                                 y3="-1.272589"
                                 z3="1.58629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.874342"
                                 y3="-0.000319"
                                 z3="-0.289037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.56949"
                                 y3="-1.225382"
                                 z3="-0.095002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.569169"
                                 y3="1.22517"
                                 z3="-0.096513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.926923"
                                 y3="-1.223501"
                                 z3="0.296962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.926602"
                                 y3="1.22413"
                                 z3="0.295453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.606401"
                                 y3="0.000526"
                                 z3="0.496113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.128422"
                                 y3="2.198717"
                                 z3="1.003943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.630573"
                                 y3="1.280383"
                                 z3="2.453005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.909972"
                                 y3="1.30689"
                                 z3="1.97371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.890719"
                                 y3="-0.895605"
                                 z3="-0.393198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.890833"
                                 y3="0.893994"
                                 z3="-0.395285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.366766"
                                 y3="0.000894"
                                 z3="1.080899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.909724"
                                 y3="-1.302795"
                                 z3="1.976494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.630331"
                                 y3="-1.27559"
                                 z3="2.455722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.127997"
                                 y3="-2.196926"
                                 z3="1.008641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.059304"
                                 y3="-2.180146"
                                 z3="-0.267941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.058756"
                                 y3="2.179597"
                                 z3="-0.270645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.453368"
                                 y3="-2.173803"
                                 z3="0.438326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.452798"
                                 y3="2.174744"
                                 z3="0.435644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.66061"
                                 y3="0.000846"
                                 z3="0.795184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 14 Cl 2 Si 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">219.0984999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14Cl2Si/c1-10(2,3)13(11,12)9-7-5-4-6-8-9/h4-8H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,13,11,12,9,10,8,4,1,2,3/E:(1,2,3)(5,6)(7,8)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:27ClClSiCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s3;s4;s4;s4;s3;s8;s8;s9;s10;s11s12;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 3.579098 0.000000 2.210055 2.210063 0.000000 3.355383 3.355417 1.931932 0.000000 3.642002 4.731325 2.826174 1.554878 0.000000 3.651606 3.651538 2.872985 1.550328 2.546741 0.000000 4.731314 3.642215 2.826201 1.554873 2.548250 2.546746 0.000000 3.324373 3.324335 1.893499 3.252465 3.616798 4.576205 3.616705 0.000000 4.606551 3.528344 2.887482 4.061640 4.628353 5.393598 3.895646 1.421851 0.000000 3.528672 4.606730 2.887463 4.061223 3.895101 5.393363 4.627684 1.421855 2.450552 0.000000 5.713513 4.887060 4.208885 5.301508 5.624313 6.713646 5.039256 2.460215 1.412892 2.827420 0.000000 4.887320 5.713637 4.208873 5.301189 5.038899 6.713457 5.623706 2.460219 2.827423 1.412892 2.447632 0.000000 5.831760 5.831701 4.735252 5.823995 5.798458 7.285581 5.798290 2.842641 2.449750 2.449749 1.414070 1.414071 0.000000 3.103015 5.036024 3.038499 2.216103 1.105353 2.800466 3.524624 3.940069 5.158167 3.978816 6.145560 5.196638 6.162639 0.000000 4.633597 5.533482 3.822304 2.182619 1.107468 2.780050 2.782042 4.630703 5.514683 4.913341 6.465579 5.961576 6.660878 1.787532 0.000000 4.003997 5.037232 3.012612 2.222103 1.106176 3.526169 2.806021 3.164268 4.103621 3.230889 4.892456 4.188400 4.928235 1.794554 1.786307 0.000000 4.010558 3.110966 3.079302 2.211767 3.522702 1.105023 2.801577 4.849556 5.478280 5.864817 6.860326 7.172404 7.602679 3.825248 3.797863 4.397510 0.000000 3.110926 4.010201 3.079180 2.211780 2.801680 1.105026 3.522713 4.849533 5.864900 5.478190 7.172502 6.860286 7.602722 2.601198 3.138520 3.829903 1.789601 0.000000 4.641843 4.641912 3.858559 2.181662 2.782916 1.107646 2.783032 5.417189 6.174596 6.174178 7.437177 7.436831 7.994583 3.137918 2.556195 3.801601 1.789774 1.789765 0.000000 5.037176 4.004272 3.012647 2.222104 2.806024 3.526176 1.106177 3.164169 3.231655 4.102789 4.188912 4.891692 4.928038 3.832971 3.140253 2.609687 3.829827 4.397525 3.801688 0.000000 5.533446 4.633795 3.822323 2.182613 2.782039 2.780050 1.107470 4.630632 4.913982 5.513938 5.962050 6.464896 6.660733 3.798734 2.555975 3.140252 3.138361 3.797921 2.556317 1.786306 0.000000 5.036128 3.103309 3.038565 2.216113 3.524634 2.800492 1.105352 3.939935 3.979112 5.157630 5.196755 6.145017 6.162370 4.395645 3.798743 3.832972 2.601110 3.825230 3.138108 1.794547 1.787525 0.000000 4.952909 2.987846 3.011449 4.058031 4.939043 5.233558 3.644693 2.187762 1.096253 3.447539 2.173082 3.923431 3.439013 5.563608 5.744041 4.589387 5.115512 5.828414 6.001545 3.111962 4.674396 3.433487 0.000000 2.988474 4.953260 3.011437 4.057315 3.643539 5.233152 4.938061 2.187779 3.447547 1.096255 3.923430 2.173070 3.439006 3.432644 4.673114 3.110407 5.828309 5.115343 6.000809 4.588202 5.742888 5.562906 4.359744 0.000000 6.687885 5.400306 5.062544 6.076208 6.507566 7.454596 5.591546 3.450285 2.175532 3.922917 1.095537 3.441489 2.180474 7.113033 7.280431 5.788900 7.500722 8.002723 8.142279 4.707568 6.472099 5.610475 2.496075 5.018854 0.000000 5.400689 6.688101 5.062526 6.075714 5.590883 7.454294 6.506713 3.450289 3.922919 2.175532 3.441489 1.095537 2.180475 5.610130 6.471246 4.706652 8.002578 7.500645 8.141717 5.787840 7.279422 7.112320 5.018855 2.496058 4.348548 0.000000 6.867879 6.867814 5.830995 6.873564 6.773143 8.354480 6.772962 3.938447 3.442542 3.442543 2.180120 2.180124 1.095811 7.138990 7.585969 5.841751 8.679925 8.679983 9.031896 5.841541 7.585809 7.138694 4.342392 4.342385 2.512744 2.512750 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7108994 0.3775985 0.3684353</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= 176 176 176 176 176 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 7021 NPrTT= 33208 LenC2= 6423 LenP2D= 20078.</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= 182 RedAO= T EigKep= 1.17D-03 NBF= 182</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182</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= 176 176 176 176 176 MxSgAt= 27 MxSgA2= 27.</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">-1597.93241243723</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1598.01057533647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.078162899242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1598.24555173179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.234976395315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1598.24760621356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002054481774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1598.25826975251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010663538952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1598.25884933798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000579585469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1598.25894430626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000094968279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1598.25894674884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002442584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1598.25897608626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029337421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1598.25897660210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000515835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1598.25897658177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000020333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1598.25897662317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1598.25897662630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1598.25897662650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1598.25897662653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1598.25897662653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1598.25897663</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.593508772571e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.079757411514e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.736746443360e+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=141853843.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      120160 IEndB=      120160 NGot=   402653184 MDV=   263863494</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   263863494 LenY=   263829929</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=  16653 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">5.70489515e-01 1.62727537e-03 1.13623332e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">17 17 14 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014190595 0.061394571 -0.041252291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014172711 -0.061481742 -0.041092447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014847294 0.000054880 0.079381831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003803429 -0.000052597 0.000372170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005248824 0.001195757 -0.004131586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001361383 0.000048920 -0.004288936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005152895 -0.001152732 -0.004123504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.049317941 0.000046579 0.010504931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015381779 -0.000848745 -0.002191955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015350545 0.000824190 -0.002189766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003211965 -0.005574061 0.001589496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003184387 0.005527066 0.001583472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012588498 0.000048168 0.003384256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001257047 0.005636749 -0.003948205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005223579 -0.001974607 0.004627564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006511808 0.000139706 0.002485297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000947071 -0.005472227 -0.003940309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000962974 0.005427369 -0.003918522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002799792 0.000015703 0.007027793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006616664 -0.000140774 0.002527554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005222252 0.001979029 0.004625307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001258663 -0.005651303 -0.003960625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004670257 -0.003859486 -0.002935215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004631379 0.003821025 -0.002932937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002380760 -0.005823727 0.000576969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002392713 0.005863292 0.000569708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006751530 0.000008993 0.001649950</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.079381831</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016458912</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">-1598.29147700638</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1598.29152020123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043194849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1598.29151147946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008721765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1598.29152300311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011523647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1598.29158365280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060649693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1598.29158403777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000384965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1598.29158393729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000100484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1598.29158408205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000144760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1598.29158408647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1598.29158408676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1598.29158408678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1598.29158408679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-1598.29158409</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">1.592480876453e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.010826193192e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.702938761582e+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=141853843.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      120160 IEndB=      120160 NGot=   402653184 MDV=   263863494</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   263863494 LenY=   263829929</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=  16653 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="182">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182</array>
                     <array dataType="xsd:string" dictRef="x:label" size="182">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="182">-100.691083 -100.691081 -65.528264 -9.932681 -9.926380 -9.926268 -9.925938 -9.924943 -9.922836 -9.922811 -9.899671 -9.899660 -9.893542 -9.170395 -9.170385 -6.993315 -6.993312 -6.983930 -6.983927 -6.983511 -6.983508 -5.146042 -3.559809 -3.557187 -3.552533 -0.791236 -0.758812 -0.736402 -0.733777 -0.690884 -0.690711 -0.630067 -0.626412 -0.562456 -0.560216 -0.521705 -0.486002 -0.451861 -0.420176 -0.417693 -0.404686 -0.400262 -0.399495 -0.389671 -0.369939 -0.358518 -0.348590 -0.342753 -0.338131 -0.330589 -0.317009 -0.311124 -0.303477 -0.301039 -0.296144 -0.279866 -0.272852 -0.267833 -0.253592 -0.243788 -0.242686 -0.075676 -0.055311 -0.039492 -0.019145 0.036994 0.060387 0.077060 0.100423 0.103657 0.104718 0.108629 0.117299 0.121750 0.127809 0.138452 0.139124 0.156757 0.157470 0.162794 0.167683 0.168656 0.195907 0.200532 0.201855 0.207855 0.227931 0.239457 0.254957 0.260403 0.268311 0.271406 0.279445 0.289492 0.295545 0.311430 0.321148 0.330004 0.347597 0.351913 0.355975 0.361277 0.376281 0.382393 0.384282 0.392129 0.404322 0.405705 0.418124 0.427538 0.429487 0.445831 0.476308 0.477885 0.482848 0.508850 0.518044 0.536056 0.581240 0.582156 0.604215 0.619209 0.623712 0.645166 0.688405 0.700097 0.724338 0.735883 0.740676 0.743813 0.799932 0.811537 0.840052 0.852641 0.880047 0.909602 0.925331 0.952070 0.962578 0.982691 0.987654 1.010787 1.049355 1.072794 1.090348 1.098035 1.110511 1.136568 1.153681 1.153904 1.170419 1.229747 1.244441 1.248041 1.282389 1.328639 1.482776 4.815114 4.914266 5.031263 5.611885 5.905826 5.908857 5.920890 5.929828 5.933185 5.956119 8.698820 8.740521 22.322148 22.510871 22.531749 22.532899 22.616887 22.621893 22.639909 22.649412 22.659728 22.757562 142.951738 217.575441 217.622311</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="182">137.016940 137.016943 92.155159 15.960639 15.955734 15.954297 15.955631 15.956021 15.955644 15.956018 15.956198 15.957367 15.956882 21.397522 21.397493 20.481561 20.481583 20.495357 20.495377 20.495807 20.495872 13.061776 12.095052 12.099952 12.101456 1.501313 2.293849 1.931410 3.166725 1.621722 1.671325 1.350324 1.345058 1.568492 1.466610 1.479072 1.109969 1.475487 1.219509 1.385192 1.328499 1.019146 1.026365 1.190228 1.407616 1.231764 1.106846 0.964710 1.938756 1.063409 1.384427 1.501981 1.283418 1.468472 1.728556 2.171023 2.298300 2.398524 1.887366 1.248367 1.154325 1.777057 1.384291 2.452481 2.120720 1.561046 1.539410 1.283522 1.458868 1.218579 1.089720 1.100809 1.197024 1.145097 1.162369 1.190075 1.289307 0.981341 1.097811 1.059971 1.318339 1.338792 1.205365 1.258738 1.059042 1.334804 1.379102 1.333162 1.207685 1.214142 1.321765 1.275488 1.112587 1.372969 1.541547 1.334482 1.631105 1.490843 1.859354 2.209946 1.859300 1.588054 1.777193 0.962334 2.104411 1.811793 2.010157 2.283174 2.130573 2.498804 2.155223 2.015849 1.708468 1.856196 2.113767 1.909070 2.375961 2.695896 2.306423 2.376021 3.450524 1.745980 2.906640 1.905387 3.171264 2.428341 3.214608 2.981595 3.206205 3.183444 2.976075 2.600812 2.993038 3.190439 3.034027 3.054016 2.987163 3.000956 3.031125 2.979266 3.088913 3.155494 2.791922 2.993210 2.796561 2.792828 2.751761 2.645577 2.634292 2.671686 2.585031 2.701384 2.948767 2.612572 2.676504 2.704754 2.890859 10.151778 9.814170 9.725446 21.631337 16.513537 16.517776 16.517860 16.513164 16.674226 16.461125 34.761004 34.783703 57.407161 57.414423 57.406520 57.407841 57.393607 57.397429 57.394795 57.373940 57.395490 57.380734 369.932514 561.760390 561.811523</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.592480876453D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1030S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-15T16:28:14.000+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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">Cl Cl Si C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.253669 -0.253702 0.864999 -0.089382 -0.699819 -0.681772 -0.699873 -0.175830 -0.281810 -0.282031 -0.234318 -0.234317 -0.230442 0.228732 0.223183 0.230581 0.230338 0.230279 0.218729 0.230648 0.223171 0.228788 0.245849 0.245796 0.238213 0.238220 0.239438</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="56">-9.92627 -9.92594 -9.92494 -9.92284 -9.92281 -9.89967 -9.89966 -9.89354 -9.17039 -9.17038 -6.99331 -6.99331 -6.98393 -6.98393 -6.98351 -6.98351 -5.14604 -3.55981 -3.55719 -3.55253 -0.79124 -0.75881 -0.73640 -0.73378 -0.69088 -0.69071 -0.63007 -0.62641 -0.56246 -0.56022 -0.52171 -0.48600 -0.45186 -0.42018 -0.41769 -0.40469 -0.40026 -0.39949 -0.38967 -0.36994 -0.35852 -0.34859 -0.34275 -0.33813 -0.33059 -0.31701 -0.31112 -0.30348 -0.30104 -0.29614 -0.27987 -0.27285 -0.26783 -0.25359 -0.24379 -0.24269</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="121">-0.07568 -0.05531 -0.03949 -0.01914 0.03699 0.06039 0.07706 0.10042 0.10366 0.10472 0.10863 0.11730 0.12175 0.12781 0.13845 0.13912 0.15676 0.15747 0.16279 0.16768 0.16866 0.19591 0.20053 0.20186 0.20786 0.22793 0.23946 0.25496 0.26040 0.26831 0.27141 0.27944 0.28949 0.29554 0.31143 0.32115 0.33000 0.34760 0.35191 0.35598 0.36128 0.37628 0.38239 0.38428 0.39213 0.40432 0.40571 0.41812 0.42754 0.42949 0.44583 0.47631 0.47789 0.48285 0.50885 0.51804 0.53606 0.58124 0.58216 0.60421 0.61921 0.62371 0.64517 0.68840 0.70010 0.72434 0.73588 0.74068 0.74381 0.79993 0.81154 0.84005 0.85264 0.88005 0.90960 0.92533 0.95207 0.96258 0.98269 0.98765 1.01079 1.04935 1.07279 1.09035 1.09804 1.11051 1.13657 1.15368 1.15390 1.17042 1.22975 1.24444 1.24804 1.28239 1.32864 1.48278 4.81511 4.91427 5.03126 5.61188 5.90583 5.90886 5.92089 5.92983 5.93319 5.95612 8.69882 8.74052 22.32215 22.51087 22.53175 22.53290 22.61689 22.62189 22.63991 22.64941 22.65973 22.75756 142.95174 217.57544 217.62231</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="182">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="182">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="182">-100.69108 -100.69108 -65.52826 -9.93268 -9.92638 -9.92627 -9.92594 -9.92494 -9.92284 -9.92281 -9.89967 -9.89966 -9.89354 -9.17039 -9.17038 -6.99331 -6.99331 -6.98393 -6.98393 -6.98351 -6.98351 -5.14604 -3.55981 -3.55719 -3.55253 -0.79124 -0.75881 -0.73640 -0.73378 -0.69088 -0.69071 -0.63007 -0.62641 -0.56246 -0.56022 -0.52171 -0.48600 -0.45186 -0.42018 -0.41769 -0.40469 -0.40026 -0.39949 -0.38967 -0.36994 -0.35852 -0.34859 -0.34275 -0.33813 -0.33059 -0.31701 -0.31112 -0.30348 -0.30104 -0.29614 -0.27987 -0.27285 -0.26783 -0.25359 -0.24379 -0.24269 -0.07568 -0.05531 -0.03949 -0.01914 0.03699 0.06039 0.07706 0.10042 0.10366 0.10472 0.10863 0.11730 0.12175 0.12781 0.13845 0.13912 0.15676 0.15747 0.16279 0.16768 0.16866 0.19591 0.20053 0.20186 0.20786 0.22793 0.23946 0.25496 0.26040 0.26831 0.27141 0.27944 0.28949 0.29554 0.31143 0.32115 0.33000 0.34760 0.35191 0.35598 0.36128 0.37628 0.38239 0.38428 0.39213 0.40432 0.40571 0.41812 0.42754 0.42949 0.44583 0.47631 0.47789 0.48285 0.50885 0.51804 0.53606 0.58124 0.58216 0.60421 0.61921 0.62371 0.64517 0.68840 0.70010 0.72434 0.73588 0.74068 0.74381 0.79993 0.81154 0.84005 0.85264 0.88005 0.90960 0.92533 0.95207 0.96258 0.98269 0.98765 1.01079 1.04935 1.07279 1.09035 1.09804 1.11051 1.13657 1.15368 1.15390 1.17042 1.22975 1.24444 1.24804 1.28239 1.32864 1.48278 4.81511 4.91427 5.03126 5.61188 5.90583 5.90886 5.92089 5.92983 5.93319 5.95612 8.69882 8.74052 22.32215 22.51087 22.53175 22.53290 22.61689 22.62189 22.63991 22.64941 22.65973 22.75756 142.95174 217.57544 217.62231</array>
                        <matrix cols="182"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="182">0.01450 0.39692 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.07539 -0.08927 -0.00057 -0.00111 -0.00004 0.00009 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00290 0.01883 0.01437 0.02550 -0.00178 0.00430 -0.00146 -0.00064 -0.00412 -0.00128 -0.00485 -0.00272 -0.00527 0.00002 -0.00182 -0.00442 0.00010 -0.00195 -0.00083 -0.00302 -0.00281 -0.00086 0.00008 0.00423 -0.00013 -0.00082 0.00100 0.00077 0.00085 0.00022 -0.00064 0.00000 -0.00034 -0.00013 -0.00024 0.00011 -0.00375 0.00048 -0.00599 -0.00623 -0.00037 0.00039 0.00087 -0.00168 -0.00124 0.00099 0.00028 0.00038 0.00034 0.00066 -0.00278 -0.00051 -0.00010 -0.00081 -0.00014 -0.00085 0.00143 -0.00191 0.00272 0.00231 0.00296 0.00030 -0.00218 -0.00040 -0.00045 0.00142 -0.00071 -0.00066 -0.00152 0.00000 -0.00044 -0.00173 0.00186 -0.00199 -0.00002 0.00058 -0.00398 0.00179 0.00008 0.00170 -0.00161 0.00172 0.00199 -0.00254 0.00144 0.00489 0.00009 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                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">Cl Cl Si C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.283189 -0.283207 0.857181 -0.142080 -0.677396 -0.654893 -0.677384 -0.149621 -0.288507 -0.288507 -0.227080 -0.227089 -0.225800 0.234721 0.223535 0.229607 0.233565 0.233567 0.212751 0.229603 0.223528 0.234716 0.253766 0.253758 0.234684 0.234684 0.235086</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">5.92306507e-01 1.60096937e-03 1.60807761e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.5055 0.0041 4.0873</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3558</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-90.5171 -99.5678 -109.8109</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0048 -3.9171 -0.0070</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.4482 0.3974 -9.8456 -0.0048 -3.9171 -0.0070</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">134.9723 0.1358 98.8799 54.3994 0.0514 50.7139 34.2418 0.0296 38.7011 -0.0107</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2673.5801 -1013.2523 -1089.9955 -0.1170 -81.8638 -0.1473 -0.1605 -150.4414 -0.0184 -620.9375 -675.0104 -378.8164 -0.0480 -43.7915 -0.0613</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">-1598.2915841</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.269E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.982E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.0244952,0.2954755,-7.3199708,-0.0035643,-2.9122874,-0.0052089</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H14Cl2Si1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.5923065 0.001601 1.6080776</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="-1.36434988"
                        y3="1.78749694"
                        z3="-1.9752837">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000019292 -0.000059265 0.000105259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000019664 0.000060135 0.000105456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000015591 -0.000001660 -0.000076087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000084436 0.000000903 -0.000005777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000020361 -0.000017238 -0.000033811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000021956 0.000000189 -0.000099929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000020227 0.000015884 -0.000031817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000060381 0.000000511 -0.000122113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000083666 0.000028007 0.000058071</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000084033 -0.000028289 0.000057110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000051953 -0.000001668 -0.000007292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000052738 0.000002256 -0.000006812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000093921 -0.000000256 0.000001052</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000004010 0.000022786 -0.000009349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000024693 -0.000002916 0.000025119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000035863 0.000005421 0.000020053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000000501 -0.000023140 -0.000012191</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000734 0.000022678 -0.000012133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000003764 -0.000000069 0.000035351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000036208 -0.000005367 0.000020309</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000024524 0.000003266 0.000024859</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003956 -0.000022606 -0.000009453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000022583 -0.000026785 -0.000019552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000022717 0.000026679 -0.000019502</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000013155 -0.000034296 0.000002693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000013256 0.000034610 0.000002414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000007712 0.000000230 0.000008073</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-1.36417287"
                        y3="-1.79159951"
                        z3="-1.97176385"/>
                  <atom elementType="Si"
                        id="a3"
                        x3="-0.9647381"
                        y3="-0.00081281"
                        z3="-0.73972712"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.21269099"
                        y3="0.0006024"
                        z3="0.73505183"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.94459661"
                        y3="1.27565937"
                        z3="1.58358014"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.67382344"
                        y3="-0.00008087"
                        z3="0.21677615"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.94435225"
                        y3="-1.27258901"
                        z3="1.58629006"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.8743417"
                        y3="-0.00031859"
                        z3="-0.28903662"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.5694898"
                        y3="-1.22538217"
                        z3="-0.09500234"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.56916906"
                        y3="1.22516971"
                        z3="-0.0965131"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.92692292"
                        y3="-1.22350093"
                        z3="0.29696183"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.92660214"
                        y3="1.22413027"
                        z3="0.29545255"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.60640054"
                        y3="0.00052646"
                        z3="0.49611294"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.12842229"
                        y3="2.19871673"
                        z3="1.00394349"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.63057282"
                        y3="1.28038297"
                        z3="2.45300493"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.90997167"
                        y3="1.30689047"
                        z3="1.97371031"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.89071885"
                        y3="-0.89560513"
                        z3="-0.3931976"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.89083301"
                        y3="0.89399425"
                        z3="-0.3952846"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.36676608"
                        y3="0.00089372"
                        z3="1.08089919"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.90972441"
                        y3="-1.30279507"
                        z3="1.97649435"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.63033135"
                        y3="-1.27559029"
                        z3="2.45572231"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.12799716"
                        y3="-2.19692618"
                        z3="1.00864053"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.05930438"
                        y3="-2.18014609"
                        z3="-0.26794093"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.05875552"
                        y3="2.17959688"
                        z3="-0.27064491"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.45336781"
                        y3="-2.17380324"
                        z3="0.43832552"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.45279784"
                        y3="2.17474374"
                        z3="0.43564428"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.66061008"
                        y3="0.00084598"
                        z3="0.79518436"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">219.0984999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H14Cl2Si/c1-10(2,3)13(11,12)9-7-5-4-6-8-9/h4-8H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,13,11,12,9,10,8,4,1,2,3/E:(1,2,3)(5,6)(7,8)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:27ClClSiCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s3;s4;s4;s4;s3;s8;s8;s9;s10;s11s12;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;/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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000087353</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">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H14Cl2Si)]</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="-1.36435"
                        y3="1.7875"
                        z3="-1.97528"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-1.36417"
                        y3="-1.7916"
                        z3="-1.97176"/>
                  <atom elementType="Si"
                        id="a3"
                        x3="-0.96474"
                        y3="-0.00081"
                        z3="-0.73973"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.21269"
                        y3="0.0006"
                        z3="0.73505"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.9446"
                        y3="1.27566"
                        z3="1.58358"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.67382"
                        y3="-0.00008"
                        z3="0.21678"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.94435"
                        y3="-1.27259"
                        z3="1.58629"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.87434"
                        y3="-0.00032"
                        z3="-0.28904"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.56949"
                        y3="-1.22538"
                        z3="-0.0950"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.56917"
                        y3="1.22517"
                        z3="-0.09651"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.92692"
                        y3="-1.2235"
                        z3="0.29696"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.9266"
                        y3="1.22413"
                        z3="0.29545"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.6064"
                        y3="0.00053"
                        z3="0.49611"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.12842"
                        y3="2.19872"
                        z3="1.00394"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.63057"
                        y3="1.28038"
                        z3="2.45301"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.90997"
                        y3="1.30689"
                        z3="1.97371"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.89072"
                        y3="-0.89561"
                        z3="-0.3932"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.89083"
                        y3="0.89399"
                        z3="-0.39529"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.36677"
                        y3="0.00089"
                        z3="1.0809"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.90972"
                        y3="-1.3028"
                        z3="1.97649"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.63033"
                        y3="-1.27559"
                        z3="2.45572"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.1280"
                        y3="-2.19693"
                        z3="1.00864"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.0593"
                        y3="-2.18015"
                        z3="-0.26794"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.05876"
                        y3="2.1796"
                        z3="-0.27065"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.45337"
                        y3="-2.1738"
                        z3="0.43833"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.4528"
                        y3="2.17474"
                        z3="0.43564"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.66061"
                        y3="0.00085"
                        z3="0.79518"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
               </bondArray>
               <formula concise="C 10 H 14 Cl 2 Si 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">219.0984999999999</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/C10H14Cl2Si/c1-10(2,3)13(11,12)9-7-5-4-6-8-9/h4-8H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,13,11,12,9,10,8,4,1,2,3/E:(1,2,3)(5,6)(7,8)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:27ClClSiCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s3;s4;s4;s4;s3;s8;s8;s9;s10;s11s12;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;/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-3306.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=000087353-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000087353</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">35 35 28 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">34.9688527 34.9688527 27.9769284 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="27">3 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000367 0.000083 0.016561 0.004559</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">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.534801e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1117.1149320662</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">182</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">404</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">182</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">61</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">61</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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="-1.36435"
                                 y3="1.787497"
                                 z3="-1.975284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.364173"
                                 y3="-1.7916"
                                 z3="-1.971764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Si"
                                 id="a3"
                                 x3="-0.964738"
                                 y3="-0.000813"
                                 z3="-0.739727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.212691"
                                 y3="0.000602"
                                 z3="0.735052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.944597"
                                 y3="1.275659"
                                 z3="1.58358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.673823"
                                 y3="-0.000081"
                                 z3="0.216776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.944352"
                                 y3="-1.272589"
                                 z3="1.58629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.874342"
                                 y3="-0.000319"
                                 z3="-0.289037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.56949"
                                 y3="-1.225382"
                                 z3="-0.095002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.569169"
                                 y3="1.22517"
                                 z3="-0.096513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.926923"
                                 y3="-1.223501"
                                 z3="0.296962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.926602"
                                 y3="1.22413"
                                 z3="0.295453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.606401"
                                 y3="0.000526"
                                 z3="0.496113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.128422"
                                 y3="2.198717"
                                 z3="1.003943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.630573"
                                 y3="1.280383"
                                 z3="2.453005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.909972"
                                 y3="1.30689"
                                 z3="1.97371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.890719"
                                 y3="-0.895605"
                                 z3="-0.393198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.890833"
                                 y3="0.893994"
                                 z3="-0.395285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.366766"
                                 y3="0.000894"
                                 z3="1.080899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.909724"
                                 y3="-1.302795"
                                 z3="1.976494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.630331"
                                 y3="-1.27559"
                                 z3="2.455722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.127997"
                                 y3="-2.196926"
                                 z3="1.008641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.059304"
                                 y3="-2.180146"
                                 z3="-0.267941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.058756"
                                 y3="2.179597"
                                 z3="-0.270645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.453368"
                                 y3="-2.173803"
                                 z3="0.438326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.452798"
                                 y3="2.174744"
                                 z3="0.435644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.66061"
                                 y3="0.000846"
                                 z3="0.795184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 14 Cl 2 Si 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">219.0984999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14Cl2Si/c1-10(2,3)13(11,12)9-7-5-4-6-8-9/h4-8H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,13,11,12,9,10,8,4,1,2,3/E:(1,2,3)(5,6)(7,8)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:27ClClSiCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s3;s4;s4;s4;s3;s8;s8;s9;s10;s11s12;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 3.579099 0.000000 2.210055 2.210064 0.000000 3.355383 3.355417 1.931932 0.000000 3.642002 4.731325 2.826174 1.554878 0.000000 3.651606 3.651538 2.872985 1.550328 2.546741 0.000000 4.731315 3.642215 2.826201 1.554872 2.548249 2.546746 0.000000 3.324373 3.324336 1.893499 3.252466 3.616798 4.576205 3.616705 0.000000 4.606552 3.528345 2.887482 4.061640 4.628353 5.393598 3.895646 1.421851 0.000000 3.528672 4.606730 2.887463 4.061223 3.895101 5.393362 4.627684 1.421856 2.450552 0.000000 5.713513 4.887060 4.208885 5.301508 5.624313 6.713645 5.039256 2.460215 1.412892 2.827421 0.000000 4.887320 5.713637 4.208873 5.301189 5.038899 6.713456 5.623705 2.460218 2.827422 1.412892 2.447631 0.000000 5.831761 5.831701 4.735252 5.823995 5.798459 7.285581 5.798290 2.842641 2.449750 2.449750 1.414070 1.414071 0.000000 3.103015 5.036024 3.038499 2.216103 1.105354 2.800466 3.524624 3.940070 5.158167 3.978816 6.145560 5.196638 6.162640 0.000000 4.633598 5.533483 3.822304 2.182619 1.107468 2.780050 2.782042 4.630704 5.514683 4.913341 6.465580 5.961576 6.660879 1.787533 0.000000 4.003998 5.037232 3.012611 2.222102 1.106176 3.526168 2.806020 3.164269 4.103621 3.230889 4.892456 4.188400 4.928235 1.794554 1.786307 0.000000 4.010558 3.110966 3.079302 2.211767 3.522702 1.105023 2.801577 4.849556 5.478280 5.864818 6.860326 7.172404 7.602679 3.825248 3.797863 4.397510 0.000000 3.110926 4.010201 3.079180 2.211780 2.801680 1.105026 3.522713 4.849534 5.864900 5.478190 7.172502 6.860286 7.602723 2.601198 3.138520 3.829902 1.789600 0.000000 4.641843 4.641912 3.858559 2.181662 2.782915 1.107646 2.783032 5.417189 6.174596 6.174178 7.437177 7.436831 7.994584 3.137918 2.556195 3.801600 1.789775 1.789765 0.000000 5.037176 4.004272 3.012647 2.222104 2.806024 3.526176 1.106177 3.164169 3.231654 4.102789 4.188911 4.891692 4.928038 3.832971 3.140254 2.609686 3.829827 4.397525 3.801688 0.000000 5.533446 4.633795 3.822323 2.182612 2.782038 2.780050 1.107469 4.630632 4.913981 5.513937 5.962049 6.464895 6.660733 3.798735 2.555974 3.140251 3.138361 3.797921 2.556317 1.786306 0.000000 5.036129 3.103310 3.038565 2.216112 3.524633 2.800492 1.105352 3.939935 3.979112 5.157630 5.196755 6.145017 6.162370 4.395646 3.798743 3.832971 2.601111 3.825230 3.138108 1.794547 1.787524 0.000000 4.952909 2.987846 3.011448 4.058030 4.939042 5.233558 3.644692 2.187762 1.096254 3.447539 2.173082 3.923431 3.439013 5.563607 5.744040 4.589386 5.115512 5.828414 6.001545 3.111962 4.674395 3.433487 0.000000 2.988474 4.953261 3.011437 4.057316 3.643540 5.233152 4.938062 2.187780 3.447547 1.096255 3.923430 2.173070 3.439006 3.432644 4.673115 3.110408 5.828309 5.115344 6.000809 4.588202 5.742888 5.562906 4.359744 0.000000 6.687886 5.400307 5.062544 6.076208 6.507566 7.454596 5.591546 3.450285 2.175532 3.922917 1.095537 3.441489 2.180474 7.113033 7.280431 5.788900 7.500722 8.002723 8.142279 4.707567 6.472099 5.610475 2.496076 5.018854 0.000000 5.400690 6.688102 5.062526 6.075714 5.590884 7.454294 6.506713 3.450289 3.922919 2.175532 3.441489 1.095538 2.180476 5.610130 6.471246 4.706653 8.002579 7.500645 8.141717 5.787840 7.279422 7.112320 5.018856 2.496058 4.348548 0.000000 6.867879 6.867814 5.830994 6.873564 6.773144 8.354480 6.772962 3.938447 3.442541 3.442543 2.180120 2.180124 1.095810 7.138990 7.585970 5.841751 8.679925 8.679983 9.031896 5.841540 7.585809 7.138694 4.342392 4.342384 2.512743 2.512750 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H14Cl2Si</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="1.14008"
                                 y3="-1.78722"
                                 z3="-1.56671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.139943"
                                 y3="1.791874"
                                 z3="-1.561469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Si"
                                 id="a3"
                                 x3="0.61696"
                                 y3="0.000564"
                                 z3="-0.377375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.708293"
                                 y3="-0.001755"
                                 z3="1.216786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.355068"
                                 y3="-1.277174"
                                 z3="2.032986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.214596"
                                 y3="-0.001059"
                                 z3="0.84995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.354831"
                                 y3="1.271073"
                                 z3="2.036908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.258447"
                                 y3="0.00015"
                                 z3="-0.11625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.9696"
                                 y3="1.225232"
                                 z3="0.00661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.969399"
                                 y3="-1.225319"
                                 z3="0.003936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.359884"
                                 y3="1.223382"
                                 z3="0.258346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.359683"
                                 y3="-1.224248"
                                 z3="0.255676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.056242"
                                 y3="-0.000631"
                                 z3="0.386689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.596844"
                                 y3="-2.199985"
                                 z3="1.474621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.948969"
                                 y3="-1.282423"
                                 z3="2.967726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.286098"
                                 y3="-1.308425"
                                 z3="2.315746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.492561"
                                 y3="0.894721"
                                 z3="0.265665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.492688"
                                 y3="-0.894877"
                                 z3="0.262722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.815968"
                                 y3="-0.002558"
                                 z3="1.780126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.285858"
                                 y3="1.301258"
                                 z3="2.319772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.948736"
                                 y3="1.273549"
                                 z3="2.971659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.596431"
                                 y3="2.195656"
                                 z3="1.48141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.444353"
                                 y3="2.179996"
                                 z3="-0.113023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.444017"
                                 y3="-2.179745"
                                 z3="-0.117798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.89788"
                                 y3="2.1737"
                                 z3="0.345849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.897523"
                                 y3="-2.174845"
                                 z3="0.341104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.13542"
                                 y3="-0.000925"
                                 z3="0.576885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 14 Cl 2 Si 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">219.0984999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14Cl2Si/c1-10(2,3)13(11,12)9-7-5-4-6-8-9/h4-8H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,13,11,12,9,10,8,4,1,2,3/E:(1,2,3)(5,6)(7,8)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:27ClClSiCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s3;s4;s4;s4;s3;s8;s8;s9;s10;s11s12;s5;s5;s5;s6;s6;s6;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7108993 0.3775984 0.3684352</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= 7021 NPrTT= 33208 LenC2= 6423 LenP2D= 20078.</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= 182 RedAO= T EigKep= 1.17D-03 NBF= 182</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182</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= 176 176 176 176 176 MxSgAt= 27 MxSgA2= 27.</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">-1597.98430744068</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1598.03304935186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048741911182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1598.27323857177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.240189219909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1598.27724080890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004002237137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1598.29054263536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013301826457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1598.29127537120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000732735833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1598.29146356996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000188198769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1598.29147293270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009362734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1598.29162506803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000152135333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1598.29162544256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000374531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1598.29162541816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000024404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1598.29162550302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000084862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1598.29162550839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1598.29162550893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1598.29162550899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1598.29162550899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-1598.29162551</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.592480861796e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.010826018172e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.702938598801e+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=141854143.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      120460 IEndB=      120460 NGot=   939524096 MDV=   800734106</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   800734106 LenY=   800700541</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=  16653 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=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 939523640 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=141741759.</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= 16653 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 8.79D-15 1.19D-09 XBig12= 2.68D+02 9.64D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 8.79D-15 1.19D-09 XBig12= 4.64D+01 1.67D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 8.79D-15 1.19D-09 XBig12= 2.09D-01 7.63D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 8.79D-15 1.19D-09 XBig12= 7.16D-05 1.30D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">50 vectors produced by pass 4 Test12= 8.79D-15 1.19D-09 XBig12= 1.47D-08 1.82D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 8.79D-15 1.19D-09 XBig12= 2.11D-12 1.49D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.79D-15 1.19D-09 XBig12= 5.79D-16 3.36D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 381 with 84 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 145.79 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">177.293 0.007 149.953 -8.081 0.044 110.111</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">285.939 0.027 308.567 -26.741 0.147 179.703</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">PT1312.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-15T16:33:53.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-100.69107 -100.69107 -65.52826 -9.93269 -9.92638 -9.92628 -9.92593 -9.92495 -9.92285 -9.92282 -9.89968 -9.89967 -9.89354 -9.17039 -9.17038 -6.99331 -6.99331 -6.98392 -6.98392 -6.98350 -6.98350 -5.14604 -3.55981 -3.55719 -3.55253 -0.79124 -0.75881 -0.73641 -0.73377 -0.69089 -0.69072 -0.63007 -0.62641 -0.56246 -0.56022 -0.52171 -0.48600 -0.45187 -0.42018 -0.41770 -0.40469 -0.40027 -0.39950 -0.38968 -0.36994 -0.35852 -0.34859 -0.34276 -0.33813 -0.33059 -0.31701 -0.31112 -0.30348 -0.30104 -0.29614 -0.27986 -0.27285 -0.26783 -0.25359 -0.24379 -0.24270</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="121">-0.07568 -0.05531 -0.03949 -0.01912 0.03701 0.06038 0.07706 0.10043 0.10365 0.10471 0.10862 0.11730 0.12175 0.12781 0.13844 0.13912 0.15675 0.15746 0.16279 0.16768 0.16865 0.19589 0.20053 0.20183 0.20785 0.22792 0.23947 0.25496 0.26039 0.26830 0.27133 0.27943 0.28949 0.29554 0.31140 0.32117 0.32994 0.34761 0.35190 0.35598 0.36127 0.37620 0.38239 0.38427 0.39211 0.40434 0.40566 0.41811 0.42758 0.42948 0.44587 0.47633 0.47786 0.48286 0.50885 0.51805 0.53607 0.58124 0.58216 0.60421 0.61933 0.62370 0.64502 0.68843 0.70016 0.72432 0.73593 0.74069 0.74383 0.79994 0.81159 0.84006 0.85263 0.88005 0.90963 0.92532 0.95208 0.96259 0.98268 0.98762 1.01075 1.04935 1.07282 1.09035 1.09803 1.11050 1.13657 1.15368 1.15390 1.17042 1.22974 1.24445 1.24804 1.28240 1.32864 1.48276 4.81511 4.91427 5.03128 5.61188 5.90584 5.90887 5.92091 5.92985 5.93320 5.95613 8.69884 8.74055 22.32214 22.51086 22.53174 22.53290 22.61688 22.62188 22.63990 22.64941 22.65972 22.75756 142.95174 217.57545 217.62232</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">Cl Cl Si C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">-0.283260 -0.283276 0.857596 -0.142199 -0.677464 -0.654839 -0.677454 -0.149465 -0.288653 -0.288656 -0.227088 -0.227097 -0.225766 0.234747 0.223552 0.229612 0.233558 0.233560 0.212738 0.229607 0.223546 0.234743 0.253762 0.253755 0.234678 0.234678 0.235085</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">Cl Cl Si C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.283260 -0.283276 0.857596 -0.142199 0.010447 0.025016 0.010443 -0.149465 -0.034890 -0.034901 0.007590 0.007581 0.009320</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-7.53144503e-01 -2.27342798e-03 1.53955589e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.77292874e+02 7.43736509e-03 1.49953119e+02 -8.08111188e+00 4.37625488e-02 1.10111467e+02</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">-15.6399 -6.7164 -1.9530 -0.0031 -0.0029 -0.0020 19.5165 36.9121 56.8570</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="75">16.8208 36.8537 56.8532 92.8214 112.3138 127.2936 140.6657 180.6282 200.1444 224.8467 229.0535 249.1228 256.5552 277.9210 279.8947 366.2209 374.6827 390.9355 399.0870 465.2616 494.4348 513.8746 594.6160 613.3626 695.0052 701.1820 750.9082 808.2103 858.4774 927.4376 939.7299 943.3906 952.2212 980.4424 985.6528 1002.6687 1007.6851 1010.8231 1022.7503 1079.1889 1097.0302 1176.7390 1195.6134 1198.8159 1201.1164 1207.5439 1308.9841 1368.9373 1378.2539 1380.3738 1406.2166 1419.1863 1455.1512 1466.3957 1467.4576 1468.0477 1477.7856 1479.6251 1494.6438 1578.1238 1595.3971 2966.1198 2967.3264 2971.1731 3057.1256 3059.0974 3064.8741 3074.4506 3077.8186 3085.2254 3125.1046 3128.3892 3139.0209 3151.2138 3166.1905</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">3.9078 2.7403 4.5201 9.7185 5.5019 7.1249 10.5545 1.0451 4.1108 1.9648 1.8209 1.4987 1.6234 3.7549 4.2120 2.5124 2.5148 2.7679 3.7707 4.5967 5.9337 16.4737 4.2847 6.5060 6.3835 1.8975 1.6987 2.8116 1.2475 1.3509 1.7177 1.6719 1.2025 1.3997 6.1685 1.3255 1.4032 1.4186 2.9674 1.6982 2.8466 1.0558 1.8050 1.2689 2.7224 2.7440 1.4109 5.2946 1.1798 1.1815 1.1899 2.1200 1.0471 1.1135 1.0477 1.7943 1.0478 1.0479 1.0541 5.5358 5.7743 1.0353 1.0356 1.0364 1.0992 1.0986 1.0973 1.1006 1.0998 1.1001 1.0853 1.0880 1.0921 1.0963 1.1017</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="75">0.0007 0.0022 0.0086 0.0493 0.0409 0.0680 0.1230 0.0201 0.0970 0.0585 0.0563 0.0548 0.0630 0.1709 0.1944 0.1985 0.2080 0.2492 0.3538 0.5863 0.8547 2.5630 0.8926 1.4421 1.8167 0.5496 0.5643 1.0820 0.5417 0.6846 0.8937 0.8767 0.6424 0.7927 3.5309 0.7852 0.8395 0.8540 1.8288 1.1653 2.0184 0.8614 1.5202 1.0744 2.3140 2.3574 1.4243 5.8458 1.3204 1.3264 1.3863 2.5158 1.3063 1.4107 1.3293 2.2784 1.3481 1.3517 1.3875 8.1230 8.6594 5.3666 5.3722 5.3907 6.0530 6.0573 6.0731 6.1292 6.1381 6.1695 6.2450 6.2738 6.3403 6.4140 6.5072</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="75">0.0734 0.0774 0.5720 0.3272 0.2496 4.6081 4.0194 0.0004 8.1468 0.0048 0.7915 0.0010 0.2999 0.3291 0.3393 0.5936 0.9502 0.0208 17.1645 38.4733 86.2134 107.6575 50.3732 1.3450 19.8908 60.9557 32.1187 20.6705 0.0094 0.1319 2.8792 4.8597 0.0322 0.0265 2.6812 0.0693 4.3550 7.5865 0.7041 2.2242 49.6961 0.1332 28.7533 4.4870 0.2058 3.5789 6.3412 0.4231 18.5306 21.6759 11.7950 20.4881 0.2880 4.9888 0.0008 2.2863 15.1465 13.8661 29.9953 0.0029 1.5829 22.6157 27.6543 42.8064 1.2973 34.9884 49.2966 6.5064 28.2480 21.6796 0.3957 0.0240 4.6378 27.4084 27.9677</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="27">17 17 14 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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</module>
