<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000139419</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jul-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="Si"
                        id="a1"
                        x3="-1.6721"
                        y3="-0.0006"
                        z3="-0.5593"/>
                  <atom elementType="O" id="a2" x3="0.5967" y3="0.0017" z3="0.9918"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.1579"
                        y3="-0.0006"
                        z3="-0.2966"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.3296"
                        y3="1.5416"
                        z3="0.2199"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.3294"
                        y3="-1.5412"
                        z3="0.2241"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.2291"
                        y3="-0.0020"
                        z3="-1.1650"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.3927"
                        y3="-0.0007"
                        z3="-0.3595"/>
                  <atom elementType="C" id="a8" x3="1.9548" y3="0.0017" z3="0.9444"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.9689"
                        y3="-0.0027"
                        z3="-2.0144"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.8929"
                        y3="2.4350"
                        z3="-0.2373"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.4158"
                        y3="1.6071"
                        z3="0.1030"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.1093"
                        y3="1.5732"
                        z3="1.2916"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.4156"
                        y3="-1.6070"
                        z3="0.1073"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.8926"
                        y3="-2.4357"
                        z3="-0.2308"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.1090"
                        y3="-1.5698"
                        z3="1.2959"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.1838"
                        y3="-0.0037"
                        z3="-2.2453"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.4219"
                        y3="-0.0012"
                        z3="-0.6880"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.4557"
                        y3="0.0034"
                        z3="1.9014"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
               </bondArray>
               <formula concise="C 6 H 10 O 1 Si 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">116.1491</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/C6H10OSi/c1-8(2)6-4-3-5-7-6/h3-5,8H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,7,6,8,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3/rA:18SiOC3CCC3C3C3HHHHHHHHHH/rB:;s1s2;s1;s1;s3;s6;s2s7;s1;s4;s4;s4;s5;s5;s5;s6;s7;s8;/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-25999.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=000139419.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000139419</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">28 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">27.9769284 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">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="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">3 4 5 9 3 8 6 10 11 12 13 14 15 7 16 8 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.8488 1.8487 1.8491 1.4851 1.3611 1.3589 1.379 1.0945 1.0944 1.0946 1.0944 1.0945 1.0946 1.4152 1.0813 1.3755 1.0804 1.0802</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">3 3 3 4 4 5 3 1 1 2 1 1 1 10 10 11 1 1 1 13 13 14 3 3 7 6 6 8 2 2 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">1 1 1 1 1 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="31">4 5 9 5 9 9 8 2 6 6 10 11 12 11 12 12 13 14 15 14 15 15 7 16 16 8 17 17 7 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="31">106.9867 106.9574 109.6977 112.9561 110.0642 110.0533 106.8088 116.9768 132.7999 110.2234 111.2821 110.9699 111.4183 107.6094 107.7661 107.6143 110.9571 111.2831 111.4096 107.6137 107.6236 107.7741 106.2761 126.6299 127.094 106.1289 127.6051 126.2661 110.5629 115.6289 133.8082</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">4 4 5 5 9 9 3 3 3 5 5 5 9 9 9 3 3 3 4 4 4 9 9 9 8 8 3 3 1 1 2 2 3 3 16 16 6 6 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 6 6 6 6 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 3 8 8 6 6 6 6 7 7 7 7 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="40">2 6 2 6 2 6 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 1 6 7 18 7 16 7 16 8 17 8 17 2 18 2 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="40">60.6117 -119.3589 -60.687 119.3424 179.9774 0.0068 60.2924 -179.9069 -60.0093 177.7173 -62.482 57.4156 -58.8366 60.9641 -179.1382 179.9209 -60.2808 60.0258 62.4788 -177.7229 -57.4163 -60.9734 58.825 179.1316 -179.98 -0.0029 -0.0056 -179.9989 179.9821 -0.0151 0.0099 -179.9873 -0.0129 -179.998 179.9843 -0.0009 0.0116 -179.9968 179.997 -0.0114</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">99</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">108</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">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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= 2628 NPrTT= 12758 LenC2= 2546 LenP2D= 8850.</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= 108 RedAO= T EigKep= 2.80D-03 NBF= 108</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108</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 8 out of a maximum of 99</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="48">0.00164 0.01443 0.01446 0.01859 0.02076 0.02162 0.02290 0.02374 0.03450 0.04338 0.05516 0.06252 0.06261 0.06311 0.06612 0.06631 0.12863 0.15959 0.16000 0.16000 0.16000 0.16002 0.16006 0.16049 0.16611 0.16969 0.17546 0.18233 0.22113 0.22490 0.22613 0.23824 0.24855 0.31712 0.34288 0.34293 0.34300 0.34305 0.34354 0.34731 0.35911 0.35989 0.36137 0.37615 0.44888 0.47796 0.52266 0.59057</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.53296988D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00309768 0.00000898 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000870 0.00000060 0.00000060</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="89">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="89">3.58112 3.60892 3.60893 2.85876 2.70049 2.65327 2.62847 2.08659 2.08901 2.08802 2.08901 2.08659 2.08803 2.73879 2.05793 2.61513 2.05661 2.05367 1.92821 1.92821 1.82778 1.93472 1.92114 1.92112 1.87050 2.05009 2.34863 1.88446 1.93834 1.93423 1.92809 1.88886 1.88510 1.88753 1.93421 1.93835 1.92810 1.88885 1.88753 1.88510 1.88804 2.18946 2.20569 1.86159 2.21584 2.20576 1.92019 2.01979 2.34320 1.07348 -2.06823 -1.07376 2.06771 3.14147 -0.00025 1.02027 3.12040 -1.07107 -3.11947 -1.01933 1.07238 -0.98985 1.11028 -3.08119 -3.12050 -1.02037 1.07098 1.01924 3.11937 -1.07246 -1.11039 0.98973 3.08109 3.14153 0.00002 0.00026 -3.14156 3.14143 0.00009 -0.00028 3.14158 0.00043 -3.14141 -3.14142 -0.00008 -0.00042 3.14146 3.14141 0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="89">0.00011 0.00012 0.00012 0.00001 -0.00016 0.00022 -0.00001 0.00003 -0.00002 0.00002 -0.00002 0.00003 0.00002 0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00006 -0.00005 0.00002 0.00010 -0.00001 -0.00001 -0.00003 -0.00003 -0.00006 0.00009 -0.00008 0.00005 -0.00006 0.00002 0.00004 0.00002 0.00006 -0.00008 -0.00006 0.00002 0.00002 0.00004 -0.00004 0.00000 0.00004 0.00004 0.00001 -0.00005 -0.00005 0.00003 0.00002 0.00002 0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00005 -0.00003 -0.00002 0.00001 0.00002 0.00004 0.00006 -0.00003 -0.00001 -0.00005 0.00002 0.00003 -0.00001 -0.00004 -0.00002 -0.00006 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="89">0.00051 0.00039 0.00039 0.00009 -0.00039 -0.00023 0.00031 0.00015 0.00018 0.00015 0.00018 0.00015 0.00015 0.00005 -0.00003 0.00017 0.00010 -0.00002 0.00010 0.00010 0.00052 -0.00047 -0.00010 -0.00010 0.00010 -0.00012 0.00016 -0.00005 0.00038 0.00005 0.00009 -0.00026 -0.00007 -0.00021 0.00005 0.00037 0.00009 -0.00026 -0.00021 -0.00007 0.00004 -0.00006 0.00003 -0.00025 0.00026 -0.00001 0.00016 0.00043 -0.00059 -0.00023 -0.00021 0.00023 0.00025 0.00000 0.00002 0.00379 0.00374 0.00357 0.00366 0.00361 0.00344 0.00316 0.00311 0.00294 -0.00375 -0.00380 -0.00358 -0.00361 -0.00366 -0.00344 -0.00312 -0.00317 -0.00295 0.00005 0.00003 -0.00016 -0.00004 0.00008 -0.00002 0.00011 0.00000 -0.00020 -0.00008 -0.00009 0.00003 0.00022 0.00007 0.00010 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="89">-0.00008 0.00004 0.00004 -0.00003 0.00001 0.00011 -0.00009 -0.00004 -0.00007 -0.00004 -0.00007 -0.00004 -0.00004 0.00004 0.00009 0.00007 -0.00008 0.00005 -0.00024 -0.00023 -0.00012 0.00017 0.00020 0.00021 -0.00001 -0.00010 -0.00013 0.00023 -0.00020 0.00003 -0.00021 0.00019 0.00004 0.00016 0.00004 -0.00020 -0.00021 0.00019 0.00016 0.00004 -0.00029 0.00007 0.00022 0.00031 -0.00011 -0.00020 -0.00024 0.00003 0.00022 -0.00009 0.00000 0.00002 0.00011 -0.00004 0.00005 0.00251 0.00264 0.00273 0.00216 0.00229 0.00238 0.00268 0.00280 0.00289 -0.00265 -0.00252 -0.00274 -0.00229 -0.00217 -0.00239 -0.00281 -0.00268 -0.00290 -0.00003 -0.00009 -0.00008 0.00002 0.00014 -0.00003 0.00022 0.00005 -0.00026 -0.00012 -0.00009 0.00004 0.00020 0.00009 0.00007 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="89">0.00043 0.00043 0.00043 0.00007 -0.00038 -0.00012 0.00022 0.00011 0.00011 0.00010 0.00011 0.00011 0.00010 0.00009 0.00006 0.00024 0.00002 0.00003 -0.00014 -0.00014 0.00040 -0.00030 0.00011 0.00011 0.00009 -0.00022 0.00003 0.00019 0.00018 0.00008 -0.00012 -0.00008 -0.00003 -0.00004 0.00009 0.00017 -0.00013 -0.00008 -0.00004 -0.00003 -0.00025 0.00001 0.00024 0.00005 0.00015 -0.00021 -0.00009 0.00046 -0.00038 -0.00032 -0.00021 0.00025 0.00036 -0.00004 0.00007 0.00630 0.00638 0.00630 0.00582 0.00590 0.00582 0.00583 0.00591 0.00583 -0.00640 -0.00632 -0.00632 -0.00591 -0.00583 -0.00583 -0.00592 -0.00584 -0.00585 0.00002 -0.00006 -0.00024 -0.00002 0.00022 -0.00005 0.00032 0.00005 -0.00046 -0.00020 -0.00018 0.00008 0.00043 0.00015 0.00017 -0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="89">3.58155 3.60935 3.60936 2.85883 2.70010 2.65315 2.62869 2.08669 2.08912 2.08813 2.08912 2.08669 2.08813 2.73888 2.05799 2.61537 2.05662 2.05370 1.92806 1.92807 1.82819 1.93441 1.92125 1.92123 1.87059 2.04988 2.34866 1.88465 1.93852 1.93431 1.92797 1.88878 1.88507 1.88749 1.93430 1.93853 1.92797 1.88878 1.88749 1.88507 1.88779 2.18946 2.20594 1.86164 2.21599 2.20555 1.92011 2.02026 2.34282 1.07316 -2.06845 -1.07351 2.06807 3.14143 -0.00017 1.02657 3.12678 -1.06477 -3.11365 -1.01344 1.07820 -0.98402 1.11619 -3.07536 -3.12689 -1.02669 1.06466 1.01333 3.11354 -1.07830 -1.11631 0.98389 3.07524 3.14154 -0.00004 0.00002 -3.14158 -3.14154 0.00004 0.00004 -3.14156 -0.00003 3.14158 3.14158 0.00000 0.00000 -3.14157 3.14158 0.00000</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">0.000217 0.000049 0.009952 0.003098</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">-9.422060e-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="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">3 4 5 9 3 8 6 10 11 12 13 14 15 7 16 8 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.895 1.9098 1.9098 1.5128 1.429 1.4041 1.3909 1.1042 1.1055 1.1049 1.1055 1.1042 1.1049 1.4493 1.089 1.3839 1.0883 1.0868</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">3 3 3 4 4 5 3 1 1 2 1 1 1 10 10 11 1 1 1 13 13 14 3 3 7 6 6 8 2 2 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">1 1 1 1 1 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="31">4 5 9 5 9 9 8 2 6 6 10 11 12 11 12 12 13 14 15 14 15 15 7 16 16 8 17 17 7 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="31">110.478 110.4784 104.7242 110.851 110.0735 110.0718 107.1718 117.4617 134.5666 107.9717 111.0584 110.8231 110.4715 108.2236 108.0082 108.1475 110.8218 111.0594 110.472 108.2234 108.1475 108.0082 108.1765 125.4467 126.3768 106.661 126.9582 126.3808 110.019 115.7257 134.2553</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">4 4 5 5 9 9 3 3 3 5 5 5 9 9 9 3 3 3 4 4 4 9 9 9 8 8 3 3 1 1 2 2 3 3 16 16 6 6 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 6 6 6 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="39">3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 3 8 8 6 6 6 6 7 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="39">2 6 2 6 2 6 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 1 6 7 18 7 16 7 16 8 17 8 17 2 18 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="39">61.5058 -118.501 -61.522 118.4711 179.9928 -0.0141 58.4569 178.7858 -61.3679 -178.7323 -58.4034 61.4429 -56.7144 63.6145 -176.5392 -178.7913 -58.4629 61.3629 58.3982 178.7265 -61.4476 -63.6208 56.7076 176.5335 179.9962 0.0013 0.0147 -179.9984 -180.0096 0.0054 -0.016 -180.001 0.0248 180.0107 180.0096 -0.0045 -0.0242 -180.0078 179.9898</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="Si"
                                 id="a1"
                                 x3="-1.6721"
                                 y3="-0.0006"
                                 z3="-0.5593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="0.5967" y3="0.0017" z3="0.9918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.1579"
                                 y3="-0.0006"
                                 z3="-0.2966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.3296"
                                 y3="1.5416"
                                 z3="0.2199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.3294"
                                 y3="-1.5412"
                                 z3="0.2241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.2291"
                                 y3="-0.0020"
                                 z3="-1.1650">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.3927"
                                 y3="-0.0007"
                                 z3="-0.3595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="1.9548" y3="0.0017" z3="0.9444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.9689"
                                 y3="-0.0027"
                                 z3="-2.0144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.8929"
                                 y3="2.4350"
                                 z3="-0.2373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-3.4158"
                                 y3="1.6071"
                                 z3="0.1030">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.1093"
                                 y3="1.5732"
                                 z3="1.2916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.4156"
                                 y3="-1.6070"
                                 z3="0.1073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.8926"
                                 y3="-2.4357"
                                 z3="-0.2308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.1090"
                                 y3="-1.5698"
                                 z3="1.2959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.1838"
                                 y3="-0.0037"
                                 z3="-2.2453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.4219"
                                 y3="-0.0012"
                                 z3="-0.6880">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.4557"
                                 y3="0.0034"
                                 z3="1.9014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 10 O 1 Si 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">116.1491</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H10OSi/c1-8(2)6-4-3-5-7-6/h3-5,8H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,7,6,8,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3/rA:18SiOC3CCC3C3C3HHHHHHHHHH/rB:;s1s2;s1;s1;s3;s6;s2s7;s1;s4;s4;s4;s5;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.3610639 1.0693786 1.0516699</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="108">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="108">1   Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="108">0.74951 1.22062 0.89505 1.08625 0.80719 0.37064 1.97506 1.97810 1.97738 0.01023 0.00877 0.00833 0.43882 0.46804 0.48144 0.09669 0.12224 0.26524 1.13230 0.85933 0.95672 0.86154 1.08822 1.20670 1.16810 0.19075 0.44378 0.27091 1.17437 0.81404 0.75002 0.58413 1.00633 0.84221 0.73179 0.01280 0.24121 -0.04731 1.17410 0.81443 0.70692 0.81554 0.92129 0.94262 0.92579 0.23671 0.25648 0.24121 1.17410 0.81443 0.70691 0.81551 0.92125 0.94248 0.92578 0.23668 0.25650 0.24126 1.17432 0.81414 0.75109 0.52157 0.89298 0.80236 0.95594 -0.01501 0.26060 0.21354 1.17433 0.81423 0.75386 0.46652 0.94648 0.80727 0.89749 0.17177 0.26552 -0.01493 1.17438 0.81415 0.77220 0.44130 0.73088 0.86059 0.98689 0.05889 0.23768 0.13985 0.50375 0.58177 0.50586 0.24145 0.50684 0.25393 0.50531 0.23989 0.50685 0.25398 0.50587 0.24145 0.50531 0.23996 0.51565 0.21988 0.51445 0.22841 0.51525 0.22573</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.1483 0.0016 -0.1329</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.1992</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-50.2370 -58.3807 -54.5810</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0026 0.2413 0.0070</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.1626 -3.9811 -0.1814 -0.0026 0.2413 0.0070</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">65.0407 0.0222 16.6181 15.4830 0.0219 7.1335 28.9700 0.0139 3.5039 0.0213</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1138.2386 -316.8625 -255.7849 -0.0397 -14.0979 -0.0128 -0.0046 -22.3630 0.0536 -277.8306 -240.8192 -101.2327 0.0588 -0.8435 -0.0248</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="Si"
                                 id="a1"
                                 x3="-1.67186"
                                 y3="-0.00081"
                                 z3="-0.534001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.710577"
                                 y3="0.001638"
                                 z3="1.032858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.209349"
                                 y3="-0.00044"
                                 z3="-0.305391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.438082"
                                 y3="1.572726"
                                 z3="0.230241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.438016"
                                 y3="-1.572222"
                                 z3="0.234672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.297831"
                                 y3="-0.001892"
                                 z3="-1.17135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.508907"
                                 y3="-0.000341"
                                 z3="-0.37525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.112213"
                                 y3="0.001432"
                                 z3="0.950539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.87705"
                                 y3="-0.00295"
                                 z3="-2.032812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.013709"
                                 y3="2.483375"
                                 z3="-0.227828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-3.533295"
                                 y3="1.588853"
                                 z3="0.080977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.238151"
                                 y3="1.611641"
                                 z3="1.31624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.53324"
                                 y3="-1.588749"
                                 z3="0.085523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.01369"
                                 y3="-2.48415"
                                 z3="-0.220892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.238016"
                                 y3="-1.608121"
                                 z3="1.320762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.239737"
                                 y3="-0.003622"
                                 z3="-2.258805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.533372"
                                 y3="-0.000739"
                                 z3="-0.742523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.640522"
                                 y3="0.00287"
                                 z3="1.900239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 10 O 1 Si 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">116.1491</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H10OSi/c1-8(2)6-4-3-5-7-6/h3-5,8H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,7,6,8,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3/rA:18SiOC3CCC3C3C3HHHHHHHHHH/rB:;s1s2;s1;s1;s3;s6;s2s7;s1;s4;s4;s4;s5;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 2.851501 0.000000 1.895049 1.429036 0.000000 1.909758 3.609233 3.125803 0.000000 1.909762 3.609401 3.125813 3.144951 0.000000 3.037314 2.281098 1.390927 4.289629 4.289450 0.000000 4.183780 2.284023 2.300619 5.226266 5.226362 1.449304 0.000000 4.064858 1.404051 2.279968 4.867543 4.867590 2.272805 1.383867 0.000000 1.512793 4.011754 2.708699 2.814057 2.814032 3.289679 4.688725 4.981428 0.000000 2.526218 3.894879 3.334268 1.104175 4.103878 4.246538 5.161844 4.956997 3.075460 0.000000 2.523920 4.629880 4.084424 1.105456 3.348979 5.238184 6.264335 5.928559 3.121712 1.790160 0.000000 2.518745 3.371560 3.349441 1.104935 3.368490 4.614625 5.290953 4.653190 3.735432 1.787300 1.789915 0.000000 2.523906 4.629985 4.084424 3.348916 1.105457 5.238043 6.264415 5.928581 3.121709 4.357679 3.177606 3.665299 0.000000 2.526235 3.895210 3.334345 4.103884 1.104175 4.246309 5.162075 4.957161 3.075398 4.967530 4.357715 4.380486 1.790158 0.000000 2.518756 3.371708 3.349419 3.368538 1.104935 4.614413 5.291001 4.653194 3.735416 4.380501 3.665442 3.219766 1.789915 1.787301 0.000000 3.384132 3.333929 2.208514 4.712385 4.712090 1.089007 2.271251 3.325828 3.124970 4.571098 5.549090 5.242684 5.548857 4.570656 5.242374 0.000000 5.209407 3.334689 3.352642 6.251425 6.251555 2.276299 1.088309 2.210466 5.562151 6.099659 7.289907 6.336305 7.290024 6.099944 6.336382 2.749524 0.000000 4.951987 2.115902 3.282593 5.571854 5.571946 3.352238 2.279294 1.086758 5.989773 5.687130 6.628807 5.170170 6.628860 5.687368 5.170224 4.388609 2.789513 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.2604484 0.9852826 0.9679600</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= 107 107 107 107 107 MxSgAt= 18 MxSgA2= 18.</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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= 2628 NPrTT= 12758 LenC2= 2540 LenP2D= 8750.</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= 108 RedAO= T EigKep= 2.94D-03 NBF= 108</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108</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= 107 107 107 107 107 MxSgAt= 18 MxSgA2= 18.</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">-598.509708471947</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.577174255656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067465783710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.717100594728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.139926339072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.713861075070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.003239519658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.744893580822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031032505752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.745436441761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000542860939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.745462232244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025790483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.745473446694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011214450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.745474121150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000674456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.745490659087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016537937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.745490712311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.745490703027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000009284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.745490719755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.745490720249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.745490720272</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">-598.745490720274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.745490720280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-598.745490720</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.969996449165e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.277510735943e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.480152717051e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=18329200.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       54874 IEndB=       54874 NGot=   939524096 MDV=   922143782</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   922143782 LenY=   922131677</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=   5886 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">5.83621000e-02 6.17170577e-04 -5.23006789e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="18">14 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003337054 -0.000161481 -0.005966221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012198263 0.000052276 0.029955047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024255724 -0.000022535 -0.039867655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010225356 0.011985731 0.004965799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010203845 -0.011828622 0.004955113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005658315 -0.000038301 -0.012602529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022011217 0.000031745 0.004353322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035385719 0.000011423 0.017778010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000777686 -0.000008003 -0.009326828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002667865 0.005276045 -0.002527469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007896404 0.002003198 0.000069521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001948991 -0.000051679 0.006380413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007895594 -0.002016252 0.000089198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002677445 -0.005284189 -0.002517878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001939420 0.000062721 0.006356556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001393124 -0.000012906 -0.004377434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005165297 -0.000003565 -0.000945728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003815929 0.000004393 0.003228762</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.039867655</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011005124</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-598.757112154149</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.757121937410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009783261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.757121571402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000366008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.757121990175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000418773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.757121999678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.757121999774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.757121999807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.757121999811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-598.757122000</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.962621620287e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.252000550721e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.357136569468e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=18327206.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       54874 IEndB=       54874 NGot=   939524096 MDV=   922143782</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   922143782 LenY=   922131677</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=   5886 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="108">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="108">O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="108">-65.443570 -18.821663 -9.949785 -9.934759 -9.906380 -9.904355 -9.873981 -9.873978 -5.066201 -3.477300 -3.476379 -3.475604 -1.003310 -0.722535 -0.670662 -0.634184 -0.611795 -0.532941 -0.508746 -0.478068 -0.431476 -0.382812 -0.375248 -0.366747 -0.362233 -0.356708 -0.346910 -0.345650 -0.317042 -0.290449 -0.279215 -0.276563 -0.244118 -0.202463 -0.038063 0.021967 0.040781 0.063343 0.068684 0.083848 0.107840 0.112022 0.124657 0.132696 0.140437 0.155631 0.158180 0.178881 0.189437 0.190676 0.199375 0.222789 0.246578 0.262274 0.267536 0.276325 0.278278 0.294701 0.299601 0.307700 0.330242 0.338802 0.366208 0.366451 0.385305 0.385806 0.400563 0.422447 0.466610 0.481676 0.493401 0.500978 0.529214 0.579647 0.616394 0.663541 0.723924 0.775433 0.817316 0.833517 0.868809 0.901873 0.903723 0.921181 1.008642 1.041400 1.071550 1.085881 1.087012 1.110962 1.117333 1.128939 1.167831 1.261151 1.356069 1.683267 4.926883 4.952277 5.025434 5.555724 22.382609 22.454647 22.588209 22.591285 22.596475 22.718655 41.492597 142.895507</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="108">92.155038 29.116446 15.956724 15.956647 15.956044 15.955163 15.956375 15.956375 13.054656 12.092409 12.092858 12.094886 2.497537 1.798659 1.749009 1.349000 1.321576 1.644390 1.559569 1.276550 1.453779 1.526014 1.404402 0.976021 1.044587 1.266802 0.995659 0.971645 2.115425 1.505561 1.211650 1.298852 1.579648 1.241125 1.729412 1.456737 1.381070 1.159823 1.000518 1.880516 1.203438 1.223517 1.235643 1.187540 1.636981 1.389947 0.921740 1.257928 1.199326 1.317903 1.151417 1.084985 1.384575 1.347169 1.263397 1.367951 1.431545 1.520659 1.352457 1.890635 1.843557 1.447387 1.664340 1.117664 1.708437 1.647636 1.963748 1.731773 2.385805 2.575854 2.268586 1.580387 1.970616 2.295568 2.932799 2.669883 2.700466 2.588947 2.642855 2.626243 2.863983 2.933514 2.846006 2.925262 2.541305 2.643809 2.650053 2.543137 2.663661 2.693782 2.585921 2.645459 2.595811 2.887846 2.784201 5.314573 9.690431 9.654235 9.726689 22.062463 57.399821 57.399300 57.398958 57.391817 57.397964 57.386280 105.845995 369.780149</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.962621620288D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT449.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-12T06:07:54.000+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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Si O C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">1.040405 -0.178356 -0.109589 -1.035094 -1.034916 -0.371527 -0.282540 -0.216826 -0.085515 0.252696 0.239235 0.254801 0.239170 0.252684 0.254739 0.264470 0.257142 0.259022</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="29">-9.90435 -9.87398 -9.87398 -5.06620 -3.47730 -3.47638 -3.47560 -1.00331 -0.72254 -0.67066 -0.63418 -0.61179 -0.53294 -0.50875 -0.47807 -0.43148 -0.38281 -0.37525 -0.36675 -0.36223 -0.35671 -0.34691 -0.34565 -0.31704 -0.29045 -0.27922 -0.27656 -0.24412 -0.20246</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="74">-0.03806 0.02197 0.04078 0.06334 0.06868 0.08385 0.10784 0.11202 0.12466 0.13270 0.14044 0.15563 0.15818 0.17888 0.18944 0.19068 0.19937 0.22279 0.24658 0.26227 0.26754 0.27633 0.27828 0.29470 0.29960 0.30770 0.33024 0.33880 0.36621 0.36645 0.38530 0.38581 0.40056 0.42245 0.46661 0.48168 0.49340 0.50098 0.52921 0.57965 0.61639 0.66354 0.72392 0.77543 0.81732 0.83352 0.86881 0.90187 0.90372 0.92118 1.00864 1.04140 1.07155 1.08588 1.08701 1.11096 1.11733 1.12894 1.16783 1.26115 1.35607 1.68327 4.92688 4.95228 5.02543 5.55572 22.38261 22.45465 22.58821 22.59129 22.59647 22.71866 41.49260 142.89551</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="108">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="108">O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="108">-65.44357 -18.82166 -9.94978 -9.93476 -9.90638 -9.90435 -9.87398 -9.87398 -5.06620 -3.47730 -3.47638 -3.47560 -1.00331 -0.72254 -0.67066 -0.63418 -0.61179 -0.53294 -0.50875 -0.47807 -0.43148 -0.38281 -0.37525 -0.36675 -0.36223 -0.35671 -0.34691 -0.34565 -0.31704 -0.29045 -0.27922 -0.27656 -0.24412 -0.20246 -0.03806 0.02197 0.04078 0.06334 0.06868 0.08385 0.10784 0.11202 0.12466 0.13270 0.14044 0.15563 0.15818 0.17888 0.18944 0.19068 0.19937 0.22279 0.24658 0.26227 0.26754 0.27633 0.27828 0.29470 0.29960 0.30770 0.33024 0.33880 0.36621 0.36645 0.38530 0.38581 0.40056 0.42245 0.46661 0.48168 0.49340 0.50098 0.52921 0.57965 0.61639 0.66354 0.72392 0.77543 0.81732 0.83352 0.86881 0.90187 0.90372 0.92118 1.00864 1.04140 1.07155 1.08588 1.08701 1.11096 1.11733 1.12894 1.16783 1.26115 1.35607 1.68327 4.92688 4.95228 5.02543 5.55572 22.38261 22.45465 22.58821 22.59129 22.59647 22.71866 41.49260 142.89551</array>
                        <matrix cols="108"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="108">0.40235 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11260 0.00015 -0.00015 0.00000 0.00057 0.00069 -0.00670 0.01021 0.00000 -0.00054 0.01058 -0.00872 0.01844 0.00000 -0.00495 0.00065 0.00160 0.00184 0.00000 0.00000 -0.00264 0.00044 -0.00228 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00124 -0.00294 0.00000 0.01692 0.00759 0.01030 0.00210 -0.00520 -0.01260 -0.00529 0.00000 0.00116 -0.00421 0.00001 0.00000 -0.00184 -0.00599 0.00581 0.00000 -0.00619 0.00000 -0.00004 0.00000 0.00101 0.00042 0.00000 -0.00167 -0.00002 0.00000 0.00041 0.00173 -0.00469 -0.00996 -0.00825 -0.00001 -0.00001 0.01221 -0.00685 0.00641 -0.01318 -0.00001 0.00287 -0.00261 0.00203 -0.00006 0.00000 0.00050 0.00190 -0.00320 0.00000 -0.00552 -0.00002 0.00332 0.00000 0.00000 -0.00133 -0.00434 -0.00597 0.00069 -0.00096 -0.00791 0.00000 -0.00702 0.11023 -0.00053 -0.00061 -0.00082 0.00000 -0.00034 0.00012 0.00020 -1.50784 0.66514 0.00000 0.00000 0.00002 0.00000 0.00001 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0.00004 0.09209 -0.00078 0.11472 0.33905 0.00052 -1.01706 -0.59132 0.63372 -0.64062 0.21825 0.00498 0.00001 -0.00678 0.01273 0.02883 -0.01630 0.00035 -0.00001 -0.00488 -0.01070 0.01034 0.00218 -0.00001 0.00101 0.00029 0.00184 0.00121 0.00007 -0.00018 -0.00019 -0.00022 -0.00125 0.00150 0.00000 -0.01123 0.01600 -0.00303 -0.00146 0.00000 0.01096 0.04874 -0.02443 -0.09469 -0.00004 -0.04981 -0.05154 0.05116 0.12001 0.00002 -0.00001 -0.08548 -0.00063 0.01965 0.00001 0.00001 -0.00003 0.00008 -0.00011 0.12848 -0.08091 0.00002 0.19871 -0.12489 0.09205 -0.36274 -0.15585 -0.05216 0.65559 -0.00004 -0.96433 0.65181 -0.00148 0.00039 0.07506 -0.04755 0.95892 -0.00082 -0.39103 -0.00004 -0.06824 0.00123 -0.95613 -1.39001 0.00055 1.56155 0.02122 -0.00673 -1.80071 -1.01116 0.43227 -0.01337 0.82369 0.00009 0.00002 0.49060 -2.62745 0.81124 1.21549 0.00132 -0.32235 -0.43538 -0.33800 0.52516 0.00071 -0.10143 -0.71338 0.16272 -0.00031 -0.67472 0.00580 -0.92091 -1.41182 -0.00165 2.84461 2.01314 -1.50757 1.70707 -1.06074 0.00950 -0.00005 0.15781 0.02110 -0.08259 0.00210 -0.00336 0.00003 0.02090 0.05088 -0.06714 0.00237</matrix>
                        <list dictRef="x:label">
                           <scalar dataType="xsd:string" dictRef="x:label">1   Si 1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2   O  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="108">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="108">1   Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="108">0.74952 1.22062 0.89523 1.08654 0.80489 0.41181 1.97364 1.97652 1.97662 0.01088 0.00955 0.00878 0.42689 0.45534 0.47213 0.09367 0.14199 0.27280 1.13243 0.85926 0.95997 0.88995 1.05421 1.20769 1.14643 0.21507 0.45837 0.30797 1.17454 0.81404 0.75200 0.62207 0.97441 0.83120 0.70553 0.01693 0.24853 -0.03102 1.17417 0.81448 0.70523 0.82445 0.91140 0.92268 0.91605 0.23660 0.25922 0.24098 1.17417 0.81448 0.70523 0.82445 0.91140 0.92266 0.91607 0.23660 0.25917 0.24104 1.17438 0.81417 0.75264 0.53862 0.88016 0.79236 0.94899 -0.01977 0.26711 0.21216 1.17438 0.81427 0.75444 0.47741 0.93334 0.80338 0.88895 0.16438 0.26994 -0.01226 1.17447 0.81418 0.77365 0.45854 0.71896 0.84312 0.97703 0.05486 0.24170 0.12730 0.49448 0.58954 0.50277 0.24988 0.50261 0.26111 0.50205 0.24855 0.50261 0.26111 0.50277 0.24988 0.50205 0.24855 0.51227 0.22863 0.51065 0.23743 0.51093 0.23174</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Si O C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">1.012579 -0.231353 -0.108217 -1.005269 -1.005267 -0.360822 -0.268228 -0.183808 -0.084020 0.247350 0.236282 0.249396 0.236280 0.247348 0.249393 0.259101 0.251921 0.257335</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">6.30393393e-02 -1.13864022e-04 -7.81523756e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.1602 -0.0003 -0.1986</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.2552</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-49.1511 -58.7371 -54.9230</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0008 0.1957 0.0059</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.1193 -4.4667 -0.6526 0.0008 0.1957 0.0059</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">64.3957 0.0163 15.3189 13.5047 0.0159 7.7838 28.5424 0.0116 3.2457 0.0220</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1225.3595 -326.0184 -260.9140 -0.0184 -7.8297 -0.0214 0.0087 -19.8814 0.0665 -298.8323 -254.8807 -104.0508 0.0592 0.0516 -0.0353</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">-598.757122</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.061E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.459E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.8060737,-3.3208764,-0.4851973,0.0005904,0.1454858,0.0043846</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H10O1Si1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0630393 -0.0001139 -0.0781524</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Si"
                        id="a1"
                        x3="-1.67185956"
                        y3="-0.00080981"
                        z3="-0.53400088">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000100399 -0.000003477 -0.000115735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000324107 -0.000015667 -0.000132782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000257884 -0.000016660 0.000253337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000153786 0.000129654 0.000034958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000156585 -0.000127806 0.000034935</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000016381 0.000040848 -0.000084615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000086953 -0.000044744 0.000025853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000272333 0.000038696 -0.000002589</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000071359 0.000000314 -0.000016739</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000035932 -0.000007386 -0.000047062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000012200 0.000000409 0.000031983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000070963 -0.000012832 0.000011130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000011923 -0.000001486 0.000032396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000036557 0.000007703 -0.000047575</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000071171 0.000012750 0.000010781</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000022575 0.000002589 -0.000008507</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000011506 -0.000005552 0.000022705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000008959 0.000002646 -0.000002475</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.7105774"
                        y3="0.0016383"
                        z3="1.03285772"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.20934923"
                        y3="-0.00044023"
                        z3="-0.30539148"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.43808157"
                        y3="1.5727257"
                        z3="0.23024095"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.43801582"
                        y3="-1.57222224"
                        z3="0.23467151"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.29783067"
                        y3="-0.00189197"
                        z3="-1.17134979"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.50890714"
                        y3="-0.00034067"
                        z3="-0.37525008"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.1122127"
                        y3="0.00143246"
                        z3="0.95053946"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.87705047"
                        y3="-0.00295012"
                        z3="-2.03281174"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.01370897"
                        y3="2.48337538"
                        z3="-0.22782805"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.53329532"
                        y3="1.5888535"
                        z3="0.08097661"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.23815108"
                        y3="1.61164136"
                        z3="1.31624044"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.53324027"
                        y3="-1.58874922"
                        z3="0.0855234"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.01368997"
                        y3="-2.48414954"
                        z3="-0.22089179"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.23801574"
                        y3="-1.60812132"
                        z3="1.32076247"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.23973722"
                        y3="-0.00362248"
                        z3="-2.25880483"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.53337197"
                        y3="-0.00073911"
                        z3="-0.74252268"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.64052243"
                        y3="0.00287"
                        z3="1.90023879"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">116.1491</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H10OSi/c1-8(2)6-4-3-5-7-6/h3-5,8H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,7,6,8,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3/rA:18SiOC3CCC3C3C3HHHHHHHHHH/rB:;s1s2;s1;s1;s3;s6;s2s7;s1;s4;s4;s4;s5;s5;s5;s6;s7;s8;/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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000139419</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jul-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">48</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H10OSi)]</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="Si"
                        id="a1"
                        x3="-1.67186"
                        y3="-0.00081"
                        z3="-0.5340"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.71058"
                        y3="0.00164"
                        z3="1.03286"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.20935"
                        y3="-0.00044"
                        z3="-0.30539"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.43808"
                        y3="1.57273"
                        z3="0.23024"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.43802"
                        y3="-1.57222"
                        z3="0.23467"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.29783"
                        y3="-0.00189"
                        z3="-1.17135"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.50891"
                        y3="-0.00034"
                        z3="-0.37525"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.11221"
                        y3="0.00143"
                        z3="0.95054"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.87705"
                        y3="-0.00295"
                        z3="-2.03281"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.01371"
                        y3="2.48338"
                        z3="-0.22783"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.5333"
                        y3="1.58885"
                        z3="0.08098"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.23815"
                        y3="1.61164"
                        z3="1.31624"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.53324"
                        y3="-1.58875"
                        z3="0.08552"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.01369"
                        y3="-2.48415"
                        z3="-0.22089"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.23802"
                        y3="-1.60812"
                        z3="1.32076"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.23974"
                        y3="-0.00362"
                        z3="-2.25881"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.53337"
                        y3="-0.00074"
                        z3="-0.74252"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.64052"
                        y3="0.00287"
                        z3="1.90024"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
               </bondArray>
               <formula concise="C 6 H 10 O 1 Si 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">116.1491</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/C6H10OSi/c1-8(2)6-4-3-5-7-6/h3-5,8H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,7,6,8,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3/rA:18SiOC3CCC3C3C3HHHHHHHHHH/rB:;s1s2;s1;s1;s3;s6;s2s7;s1;s4;s4;s4;s5;s5;s5;s6;s7;s8;/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-9200.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=000139419-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">000139419</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">28 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">27.9769284 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">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">0.000340 0.000096 0.033787 0.012179</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">-4.275181e-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">421.2675902033</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">108</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">244</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">108</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">34</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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="Si"
                                 id="a1"
                                 x3="-1.67186"
                                 y3="-0.00081"
                                 z3="-0.534001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.710577"
                                 y3="0.001638"
                                 z3="1.032858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.209349"
                                 y3="-0.00044"
                                 z3="-0.305391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.438082"
                                 y3="1.572726"
                                 z3="0.230241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.438016"
                                 y3="-1.572222"
                                 z3="0.234672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.297831"
                                 y3="-0.001892"
                                 z3="-1.17135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.508907"
                                 y3="-0.000341"
                                 z3="-0.37525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.112213"
                                 y3="0.001432"
                                 z3="0.950539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.87705"
                                 y3="-0.00295"
                                 z3="-2.032812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.013709"
                                 y3="2.483375"
                                 z3="-0.227828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-3.533295"
                                 y3="1.588853"
                                 z3="0.080977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.238151"
                                 y3="1.611641"
                                 z3="1.31624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.53324"
                                 y3="-1.588749"
                                 z3="0.085523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.01369"
                                 y3="-2.48415"
                                 z3="-0.220892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.238016"
                                 y3="-1.608121"
                                 z3="1.320762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.239737"
                                 y3="-0.003622"
                                 z3="-2.258805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.533372"
                                 y3="-0.000739"
                                 z3="-0.742523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.640522"
                                 y3="0.00287"
                                 z3="1.900239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 10 O 1 Si 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">116.1491</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H10OSi/c1-8(2)6-4-3-5-7-6/h3-5,8H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,7,6,8,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3/rA:18SiOC3CCC3C3C3HHHHHHHHHH/rB:;s1s2;s1;s1;s3;s6;s2s7;s1;s4;s4;s4;s5;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 2.851501 0.000000 1.895049 1.429036 0.000000 1.909759 3.609233 3.125803 0.000000 1.909761 3.609401 3.125813 3.144951 0.000000 3.037315 2.281099 1.390928 4.289630 4.289451 0.000000 4.183780 2.284023 2.300619 5.226266 5.226362 1.449304 0.000000 4.064858 1.404051 2.279968 4.867543 4.867590 2.272805 1.383866 0.000000 1.512793 4.011754 2.708699 2.814058 2.814033 3.289679 4.688724 4.981428 0.000000 2.526218 3.894879 3.334268 1.104174 4.103877 4.246538 5.161844 4.956997 3.075460 0.000000 2.523919 4.629879 4.084424 1.105455 3.348978 5.238184 6.264334 5.928558 3.121712 1.790160 0.000000 2.518745 3.371559 3.349440 1.104935 3.368489 4.614625 5.290953 4.653190 3.735431 1.787300 1.789914 0.000000 2.523905 4.629985 4.084423 3.348916 1.105457 5.238043 6.264415 5.928581 3.121709 4.357678 3.177605 3.665299 0.000000 2.526235 3.895210 3.334345 4.103885 1.104176 4.246310 5.162075 4.957161 3.075399 4.967530 4.357715 4.380486 1.790158 0.000000 2.518755 3.371708 3.349419 3.368538 1.104934 4.614413 5.291001 4.653194 3.735416 4.380500 3.665441 3.219765 1.789915 1.787301 0.000000 3.384133 3.333929 2.208514 4.712385 4.712091 1.089007 2.271251 3.325828 3.124970 4.571098 5.549089 5.242683 5.548857 4.570656 5.242374 0.000000 5.209407 3.334690 3.352643 6.251426 6.251555 2.276299 1.088310 2.210465 5.562150 6.099659 7.289907 6.336304 7.290023 6.099945 6.336382 2.749524 0.000000 4.951987 2.115901 3.282593 5.571854 5.571945 3.352238 2.279294 1.086758 5.989773 5.687129 6.628806 5.170169 6.628860 5.687368 5.170224 4.388609 2.789513 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H10OSi</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="Si"
                                 id="a1"
                                 x3="1.386941"
                                 y3="-0.000274"
                                 z3="0.458696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.036518"
                                 y3="0.000789"
                                 z3="-1.043937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.499706"
                                 y3="-0.000194"
                                 z3="0.280441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.132343"
                                 y3="1.572696"
                                 z3="-0.3270">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.132404"
                                 y3="-1.572255"
                                 z3="-0.328927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.564657"
                                 y3="-0.001017"
                                 z3="1.17518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.796575"
                                 y3="-0.00017"
                                 z3="0.411728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.435453"
                                 y3="0.000569"
                                 z3="-0.92419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.632112"
                                 y3="-0.001208"
                                 z3="1.95149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.720291"
                                 y3="2.483686"
                                 z3="0.141521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.231152"
                                 y3="1.589004"
                                 z3="-0.207071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.903458"
                                 y3="1.610734"
                                 z3="-1.407299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.231224"
                                 y3="-1.5886"
                                 z3="-0.209086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.720476"
                                 y3="-2.483843"
                                 z3="0.13854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.903454"
                                 y3="-1.609031"
                                 z3="-1.409255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.477523"
                                 y3="-0.001877"
                                 z3="2.260695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.81086"
                                 y3="-0.000333"
                                 z3="0.806248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.988953"
                                 y3="0.00122"
                                 z3="-1.859433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 10 O 1 Si 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">116.1491</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H10OSi/c1-8(2)6-4-3-5-7-6/h3-5,8H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,7,6,8,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3/rA:18SiOC3CCC3C3C3HHHHHHHHHH/rB:;s1s2;s1;s1;s3;s6;s2s7;s1;s4;s4;s4;s5;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.2604482 0.9852825 0.9679599</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= 2628 NPrTT= 12758 LenC2= 2540 LenP2D= 8750.</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= 108 RedAO= T EigKep= 2.94D-03 NBF= 108</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108</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= 107 107 107 107 107 MxSgAt= 18 MxSgA2= 18.</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">-598.537310633879</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.593065804975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055755171096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.723116066673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.130050261698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.469854173374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.253261893299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.727544396106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.257690222732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.756993321433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029448925327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.757071322676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000078001243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.757077052548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005729873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.757078236263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001183714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.757124719393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046483131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.757124723432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.757124754746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.757124788840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.757124790600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.757124790802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.757124790809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-598.757124790818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-598.757124791</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.962621318073e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.252000438812e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.357135920109e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=18327386.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       55054 IEndB=       55054 NGot=   939524096 MDV=   922143602</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   922143602 LenY=   922131497</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=   5886 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=    18.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     19 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=111111111111111111</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= 939523804 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=18320622.</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= 5886 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 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 0 Test12= 4.41D-15 1.75D-09 XBig12= 1.58D+02 8.19D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 54 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 1 Test12= 4.41D-15 1.75D-09 XBig12= 3.91D+01 1.43D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 2 Test12= 4.41D-15 1.75D-09 XBig12= 2.84D-01 8.53D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 3 Test12= 4.41D-15 1.75D-09 XBig12= 5.23D-05 1.03D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">30 vectors produced by pass 4 Test12= 4.41D-15 1.75D-09 XBig12= 9.10D-09 1.62D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.41D-15 1.75D-09 XBig12= 7.08D-13 1.54D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 4.41D-15 1.75D-09 XBig12= 1.81D-16 1.98D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 250 with 57 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 88.31 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">113.155 -0.001 67.833 -0.402 -0.013 83.947</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">179.878 0.003 98.729 -3.925 -0.049 167.134</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">PT365.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-12T06:09:47.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="34">-65.44357 -18.82167 -9.94979 -9.93476 -9.90638 -9.90436 -9.87398 -9.87398 -5.06620 -3.47730 -3.47638 -3.47560 -1.00331 -0.72254 -0.67066 -0.63418 -0.61179 -0.53294 -0.50875 -0.47807 -0.43148 -0.38281 -0.37525 -0.36675 -0.36223 -0.35671 -0.34691 -0.34565 -0.31704 -0.29045 -0.27922 -0.27656 -0.24412 -0.20246</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="74">-0.03807 0.02197 0.04077 0.06334 0.06868 0.08385 0.10784 0.11202 0.12465 0.13270 0.14044 0.15563 0.15818 0.17888 0.18944 0.19068 0.19937 0.22279 0.24658 0.26227 0.26753 0.27633 0.27828 0.29470 0.29960 0.30770 0.33024 0.33880 0.36621 0.36645 0.38530 0.38581 0.40056 0.42243 0.46660 0.48167 0.49340 0.50097 0.52921 0.57965 0.61640 0.66354 0.72392 0.77543 0.81732 0.83352 0.86881 0.90187 0.90372 0.92118 1.00864 1.04140 1.07155 1.08588 1.08701 1.11096 1.11733 1.12894 1.16783 1.26115 1.35607 1.68326 4.92689 4.95228 5.02544 5.55573 22.38261 22.45464 22.58821 22.59129 22.59647 22.71865 41.49259 142.89551</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="18">Si O C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="18">1.012464 -0.231355 -0.108199 -1.005229 -1.005227 -0.360797 -0.268205 -0.183822 -0.084008 0.247347 0.236277 0.249390 0.236275 0.247345 0.249387 0.259099 0.251914 0.257345</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="8">1 2 3 4 5 6 7 8</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="8">Si O C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="8">0.928456 -0.231355 -0.108199 -0.272216 -0.272220 -0.101698 -0.016291 0.073523</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">-6.09556170e-02 -5.44693520e-05 7.97893902e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.13154539e+02 -9.22208660e-04 6.78330452e+01 -4.01863192e-01 -1.28060296e-02 8.39473750e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.9408 -0.0008 0.0014 0.0019 5.0711 11.1013 35.2037 91.1075 111.4437</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="48">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="48">35.1245 91.0913 111.4419 131.5926 154.7873 191.7099 260.3228 292.4927 411.9578 591.5753 632.0244 641.3352 650.5696 708.2585 731.4609 733.3627 818.8540 831.0716 863.3979 870.7330 880.1669 905.7833 912.0466 920.9764 992.0857 1031.6131 1095.9617 1127.3624 1194.5714 1299.5763 1308.6795 1338.9723 1443.9414 1447.9337 1451.2280 1452.6612 1458.9946 1537.6456 2105.0827 2987.8206 2988.1512 3090.4780 3092.1932 3098.1483 3098.3710 3213.9768 3229.2645 3262.7950</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="48">3.7367 3.4306 2.2303 1.0180 1.2101 2.5394 4.3207 3.6187 6.1665 3.0575 3.4438 3.2528 1.1745 3.2027 1.2155 1.2666 1.2798 1.4031 4.5931 6.0913 1.3654 1.2444 1.4101 1.3973 1.7245 3.6541 4.0086 1.5360 1.4946 1.1968 1.1901 2.2821 1.0519 1.0539 2.2573 1.5101 1.0486 5.1479 1.0406 1.0341 1.0340 1.0987 1.0982 1.0989 1.0986 1.0922 1.0973 1.1089</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="48">0.0027 0.0168 0.0163 0.0104 0.0171 0.0550 0.1725 0.1824 0.6166 0.6304 0.8105 0.7883 0.2929 0.9466 0.3832 0.4014 0.5056 0.5710 2.0173 2.7210 0.6232 0.6015 0.6911 0.6983 1.0000 2.2912 2.8369 1.1502 1.2566 1.1909 1.2009 2.4106 1.2922 1.3018 2.8010 1.8775 1.3152 7.1713 2.7169 5.4391 5.4395 6.1827 6.1866 6.2144 6.2137 6.6471 6.7421 6.9553</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="48">0.5701 0.8300 0.3242 0.0144 0.0148 0.9385 11.8279 4.6830 14.9394 5.4245 0.2130 3.1988 12.1921 12.8667 58.3460 84.3516 68.4275 3.0429 19.3119 0.9742 0.0519 86.3895 54.0591 178.9975 41.3199 6.7793 7.1590 16.1260 13.1048 37.8536 18.6605 4.6403 3.7022 1.1296 16.8467 1.8153 12.7151 3.1765 117.3098 13.7689 13.6946 0.6829 32.5535 9.5908 16.9969 3.4756 1.1297 1.2712</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="18">14 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2592">0.00 0.03 0.00 0.00 0.24 0.00 0.00 0.00 0.00 -0.03 -0.06 -0.19 0.03 -0.06 0.19 0.00 -0.23 0.00 0.00 -0.13 0.00 0.00 0.15 0.00 0.00 0.18 0.00 0.00 -0.01 -0.26 -0.02 -0.05 -0.24 -0.08 -0.17 -0.18 0.02 -0.05 0.24 0.00 -0.01 0.26 0.08 -0.17 0.18 0.00 -0.43 0.00 0.00 -0.26 0.00 0.00 0.32 0.00 0.00 0.08 0.00 0.00 0.07 0.00 0.00 0.16 0.00 0.23 -0.02 0.03 -0.23 -0.02 -0.03 0.00 0.01 0.00 0.00 -0.20 0.00 0.00 -0.15 0.00 0.00 0.03 0.00 0.36 0.04 0.03 0.23 -0.19 0.06 0.27 0.03 0.02 -0.23 -0.19 -0.06 -0.36 0.04 -0.03 -0.27 0.03 -0.02 0.00 0.01 0.00 0.00 -0.36 0.00 0.00 -0.24 0.00 0.02 0.00 0.05 0.12 0.00 0.07 0.02 0.00 0.11 -0.12 0.00 -0.08 -0.12 0.00 -0.08 -0.05 0.00 0.03 0.01 0.00 -0.08 0.12 0.00 -0.05 0.17 0.00 0.02 0.06 0.00 0.09 -0.08 -0.04 -0.41 -0.45 0.06 0.00 -0.08 0.05 -0.41 0.06 0.00 0.09 -0.45 -0.06 0.00 -0.15 0.00 0.03 -0.02 0.00 -0.16 0.19 0.00 -0.09 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 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                        <array dataType="xsd:integer" dictRef="x:elementType" size="18">14 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="18">27.97693 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">126.05009</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">553.52550 1831.69931 1864.47934</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99995 1.0E-5 -0.01044 -1.0E-5 1.0 2.3E-4 0.01044 -2.3E-4 0.99995</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.15648 0.04729 0.04645</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.26045 0.98528 0.96796</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">369165.5</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="48">50.54 131.06 160.34 189.33 222.70 275.83 374.55 420.83 592.71 851.14 909.34 922.74 936.02 1019.02 1052.41 1055.14 1178.15 1195.73 1242.24 1252.79 1266.36 1303.22 1312.23 1325.08 1427.39 1484.26 1576.84 1622.02 1718.72 1869.80 1882.90 1926.48 2077.51 2083.25 2087.99 2090.05 2099.17 2212.33 3028.74 4298.80 4299.28 4446.50 4448.97 4457.54 4457.86 4624.19 4646.19 4694.43</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.140608</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.150426</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.151370</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.104896</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-598.616517</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-598.606699</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-598.605755</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-598.652229</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">94.394</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">35.335</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">97.813</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">40.408</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">29.026</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">92.616</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">29.373</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">28.379</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.982</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.517</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.602</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.956</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.636</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.607</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.940</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.244</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.612</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.922</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.923</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.620</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.897</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.613</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.634</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.851</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.211</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.668</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.745</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.660</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.688</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.688</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.460</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.776</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.444</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.920</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.949</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.050</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.464</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalbot">
                        <scalar dataType="xsd:double" dictRef="cc:q.total">0.564033e-48</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.total">-48.248695</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-111.096726</scalar>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.266820e+17</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">16.426218</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">37.822764</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.206022e-61</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-61.686086</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-142.037463</scalar>
                     </list>
                     <list cmlx:templateRef="vibbot">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.589267e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">0.770312</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">1.773709</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.225670e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">0.353474</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">0.813904</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.183727e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">0.264173</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">0.608280</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.154859e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">0.189938</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">0.437347</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">0.116657</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">0.268612</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">0.018419</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">0.042411</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.746000e+00</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.127261</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.293029</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.652914e+00</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.185144</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.426310</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.428837e+00</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.367708</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.846679</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.254595e+00</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.594150</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-1.368081</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.974600e+03</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">2.988827</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">6.882027</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.641384e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.807118</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">1.858459</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.281143e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.448927</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">1.033693</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.240409e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.380950</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.877171</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.212731e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.327831</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.754859</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.190045e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.278856</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.642089</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.165695e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.219308</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.504976</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.139806e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.145527</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.335087</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.132237e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.121354</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.279427</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.115871e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.063975</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.147309</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.106109e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.025751</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.059294</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.556250e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">7.745270</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">17.834143</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.492177e+06</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">5.692121</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">13.106593</scalar>
                     </list>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000139419</scalar>
                  </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">-0.1549 -0.0001 0.2028</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.2552</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-49.0518 -58.7371 -54.9417</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0001 -0.0146 -0.0028</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.1917 -4.4936 -0.6981 -0.0001 -0.0146 -0.0028</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-21.0311 0.0036 -8.0153 3.9520 0.0074 -6.0931 -12.1081 0.0018 -1.0961 0.0104</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1174.1600 -326.0180 -258.2282 -0.0162 11.8996 -0.0127 0.0024 -1.3742 -0.0280 -295.8126 -242.9471 -104.0718 -0.0301 5.9958 0.0098</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="74">(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>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="34">(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>
               </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:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-598.7571248</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.719E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.641E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.1406077</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.150426</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H10O1Si1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0630661 -0.0001132 -0.0781319</array>
                  <array dataType="xsd:double"
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                        y3="0.00287"
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                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
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                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
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               <property dictRef="cml:molmass">
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               </property>
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                        inline="InChI=1S/C6H10OSi/c1-8(2)6-4-3-5-7-6/h3-5,8H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,7,6,8,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3/rA:18SiOC3CCC3C3C3HHHHHHHHHH/rB:;s1s2;s1;s1;s3;s6;s2s7;s1;s4;s4;s4;s5;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;</scalar>
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            </molecule>
         </module>
      </module>
   </module>
</module>
