<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000139809</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-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="0.9897"
                        y3="-0.0181"
                        z3="-0.0005"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.7917"
                        y3="0.3301"
                        z3="0.0024"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.7898"
                        y3="-0.6900"
                        z3="0.0169"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.2343"
                        y3="1.0350"
                        z3="-1.5315"/>
                  <atom elementType="C" id="a5" x3="1.2692" y3="1.0203" z3="1.5347"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.1905"
                        y3="-1.4570"
                        z3="-0.0204"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.1022"
                        y3="-0.2203"
                        z3="-0.0017"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-0.9145"
                        y3="-1.3030"
                        z3="0.9168"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.9182"
                        y3="-1.3316"
                        z3="-0.8624"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.5389"
                        y3="1.8796"
                        z3="-1.5356"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.2534"
                        y3="1.4312"
                        z3="-1.5694"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.0622"
                        y3="0.4462"
                        z3="-2.4373"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.1191"
                        y3="0.4222"
                        z3="2.4384"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.2885"
                        y3="1.4174"
                        z3="1.5526"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.5731"
                        y3="1.8638"
                        z3="1.5634"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.2240"
                        y3="-1.0981"
                        z3="-0.0300"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.0550"
                        y3="-2.0859"
                        z3="0.8646"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.0356"
                        y3="-2.0776"
                        z3="-0.9079"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.2587"
                        y3="-0.8304"
                        z3="-0.8965"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.8214"
                        y3="0.6031"
                        z3="-0.0103"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.2685"
                        y3="-0.8205"
                        z3="0.8981"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
               </bondArray>
               <formula concise="C 5 H 14 O 1 Si 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">104.1384</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/C5H14OSi/c1-6-5-7(2,3)4/h5H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,4,5,6,3,2,1/E:(2,3,4)/rA:21SiOCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s1;s1;s1;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/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-15449.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=000139809.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">000139809</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">28 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">27.9769284 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="20">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">3 4 5 6 3 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="20">1.9022 1.8742 1.8744 1.8742 1.4299 1.4214 1.096 1.096 1.0941 1.0941 1.094 1.094 1.0941 1.094 1.0941 1.0941 1.094 1.0942 1.0933 1.0943</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="37">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">3 3 3 4 4 5 3 1 1 1 2 2 8 1 1 1 10 10 11 1 1 1 13 13 14 1 1 1 16 16 17 2 2 2 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">1 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">4 5 6 5 6 6 7 2 8 9 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">109.1491 109.1288 109.1644 109.7739 109.821 109.7843 111.7028 113.7907 108.1508 108.0004 109.1249 109.1107 108.5411 110.7246 110.6916 110.6959 108.2022 108.2044 108.2259 110.6849 110.6958 110.7168 108.224 108.2123 108.2114 110.6991 110.6927 110.6965 108.2183 108.2235 108.2154 110.4946 108.3543 110.4946 108.6263 110.1721 108.6369</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="42">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 7 7 7 3 3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">1 1 1 1 1 1 1 1 1 1 1 1 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 2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 3 3 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="42">2 8 9 2 8 9 2 8 9 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 1 8 9 19 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="42">-58.6268 179.9517 62.6692 61.3396 -60.0819 -177.3644 -178.672 59.9065 -57.376 60.2834 -179.7221 -59.7166 -59.2846 60.7099 -179.2847 179.9235 -60.082 59.9235 59.789 179.7877 -60.2086 179.3695 -60.6318 59.3719 -59.8165 60.1821 -179.8142 -179.9641 -59.9653 60.0281 60.4051 -179.5961 -59.6027 -60.3804 59.6184 179.6118 179.2244 -59.8977 58.5491 -61.241 179.8605 60.949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">109</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">126</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">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 2775 NPrTT= 13068 LenC2= 2711 LenP2D= 9155.</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= 106 RedAO= T EigKep= 3.67D-03 NBF= 106</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106</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 9 out of a maximum of 109</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="57">0.00089 0.00721 0.01107 0.01108 0.01287 0.01409 0.03162 0.05121 0.05576 0.05591 0.05868 0.05969 0.05980 0.06012 0.06044 0.06141 0.06152 0.10292 0.10561 0.10901 0.13457 0.13615 0.14669 0.15509 0.15954 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16047 0.16120 0.16607 0.16790 0.18589 0.19649 0.20880 0.21040 0.21793 0.26847 0.33843 0.34128 0.34265 0.34322 0.34341 0.34346 0.34347 0.34349 0.34352 0.34355 0.34360 0.34374 0.34493 0.35393 0.40591 0.43528</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.92532909D-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">0.00271392 0.00000281 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000222 0.00000105 0.00000105</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="99">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="99">3.64863 3.61194 3.61181 3.62309 2.78547 2.76048 2.10739 2.10740 2.08784 2.08945 2.08965 2.08964 2.08944 2.08777 2.09007 2.08986 2.08987 2.10091 2.08271 2.10093 1.89196 1.89154 1.88340 1.93034 1.93232 1.93272 1.96390 1.86282 1.93639 1.93625 1.92872 1.92835 1.87219 1.91436 1.94500 1.94180 1.89163 1.88506 1.88421 1.94175 1.94515 1.91387 1.88436 1.88495 1.89200 1.93183 1.94274 1.94312 1.87922 1.87921 1.88509 1.94507 1.85940 1.94492 1.90973 1.89449 1.90976 -1.05684 3.12410 1.04487 1.03901 -1.06323 3.14072 3.13280 1.03056 -1.04868 0.94044 3.03521 -1.14410 -1.13102 0.96375 3.06762 3.00315 -1.18527 0.91860 1.14702 -3.03204 -0.93704 -3.06445 -0.96032 1.13468 -0.91566 1.18847 -2.99972 -3.14043 -1.05113 1.05322 1.07484 -3.11904 -1.01470 -1.07280 1.01650 3.12085 3.14125 -1.03478 1.03448 -1.06072 3.14046 1.05849</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="99">-0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00017 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00004 -0.00001 -0.00003 0.00005 0.00006 -0.00010 -0.00006 0.00003 0.00001 -0.00005 0.00005 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00003 -0.00005 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00005 0.00004 0.00002 -0.00001 0.00000 0.00006 -0.00004 -0.00004 0.00000 0.00000 0.00003 -0.00005 -0.00002 -0.00004 0.00004 0.00004 0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00005 0.00004 0.00004 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00005 0.00003 0.00002 0.00001 0.00004 0.00003 0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00003 0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="99">-0.00023 0.00002 0.00003 0.00058 -0.00046 0.00078 0.00002 0.00003 -0.00004 -0.00005 -0.00010 -0.00010 -0.00005 -0.00003 0.00008 -0.00007 -0.00006 -0.00014 -0.00017 -0.00014 0.00095 0.00118 -0.00170 -0.00008 -0.00010 -0.00023 -0.00005 0.00012 -0.00007 -0.00017 0.00019 0.00029 -0.00036 0.00023 -0.00069 -0.00016 0.00013 0.00017 0.00035 -0.00013 -0.00075 0.00033 0.00031 0.00020 0.00007 0.00035 -0.00041 -0.00040 0.00001 0.00000 0.00047 -0.00046 -0.00034 -0.00043 0.00059 0.00011 0.00057 0.00033 0.00006 0.00067 0.00146 0.00119 0.00180 0.00088 0.00061 0.00122 -0.00067 -0.00080 -0.00094 -0.00264 -0.00276 -0.00290 -0.00222 -0.00234 -0.00248 0.00092 0.00071 0.00054 0.00275 0.00253 0.00237 0.00241 0.00219 0.00203 -0.00019 -0.00021 -0.00016 -0.00026 -0.00028 -0.00023 0.00007 0.00005 0.00010 -0.00020 -0.00010 -0.00025 0.00030 0.00006 -0.00018</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="99">-0.00002 0.00000 0.00003 -0.00013 0.00008 -0.00001 0.00002 0.00001 0.00000 0.00005 0.00003 0.00003 0.00005 0.00000 -0.00010 0.00005 0.00004 -0.00001 0.00008 -0.00001 0.00019 0.00021 -0.00023 -0.00019 0.00006 -0.00003 -0.00011 0.00060 -0.00036 -0.00030 -0.00004 -0.00002 0.00011 0.00020 -0.00008 0.00014 -0.00010 -0.00004 -0.00013 0.00015 -0.00012 0.00026 -0.00014 -0.00002 -0.00015 0.00036 -0.00013 -0.00011 0.00007 0.00007 -0.00026 -0.00004 0.00011 -0.00003 -0.00012 0.00019 -0.00012 0.00091 0.00079 0.00108 0.00091 0.00079 0.00108 0.00086 0.00074 0.00103 0.00002 -0.00003 -0.00015 -0.00024 -0.00029 -0.00041 -0.00011 -0.00016 -0.00028 0.00003 -0.00013 -0.00022 0.00027 0.00012 0.00003 0.00020 0.00004 -0.00004 -0.00009 0.00015 -0.00035 -0.00021 0.00003 -0.00047 0.00001 0.00025 -0.00025 0.00020 0.00011 0.00022 0.00001 0.00010 0.00020</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="99">-0.00025 0.00002 0.00006 0.00045 -0.00038 0.00077 0.00004 0.00004 -0.00004 -0.00001 -0.00007 -0.00007 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 -0.00015 -0.00009 -0.00015 0.00114 0.00138 -0.00193 -0.00027 -0.00003 -0.00026 -0.00016 0.00072 -0.00043 -0.00047 0.00016 0.00027 -0.00025 0.00043 -0.00076 -0.00002 0.00002 0.00013 0.00022 0.00001 -0.00087 0.00060 0.00017 0.00018 -0.00007 0.00071 -0.00054 -0.00052 0.00008 0.00008 0.00021 -0.00049 -0.00022 -0.00047 0.00047 0.00029 0.00045 0.00124 0.00085 0.00175 0.00237 0.00198 0.00288 0.00174 0.00135 0.00225 -0.00065 -0.00083 -0.00108 -0.00287 -0.00305 -0.00331 -0.00233 -0.00251 -0.00276 0.00094 0.00058 0.00032 0.00302 0.00265 0.00240 0.00260 0.00224 0.00198 -0.00028 -0.00006 -0.00051 -0.00047 -0.00025 -0.00070 0.00008 0.00030 -0.00015 0.00000 0.00001 -0.00003 0.00031 0.00016 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="99">3.64838 3.61196 3.61187 3.62354 2.78509 2.76125 2.10743 2.10744 2.08780 2.08944 2.08958 2.08957 2.08945 2.08774 2.09005 2.08983 2.08985 2.10076 2.08262 2.10078 1.89310 1.89293 1.88146 1.93007 1.93228 1.93246 1.96374 1.86355 1.93596 1.93578 1.92888 1.92861 1.87194 1.91479 1.94424 1.94178 1.89165 1.88520 1.88443 1.94176 1.94429 1.91447 1.88453 1.88513 1.89192 1.93255 1.94220 1.94260 1.87929 1.87928 1.88530 1.94458 1.85918 1.94445 1.91020 1.89478 1.91021 -1.05560 3.12495 1.04662 1.04138 -1.06126 -3.13959 3.13454 1.03190 -1.04643 0.93979 3.03439 -1.14519 -1.13389 0.96070 3.06431 3.00081 -1.18778 0.91584 1.14796 -3.03146 -0.93671 -3.06143 -0.95767 1.13708 -0.91306 1.19070 -2.99773 -3.14071 -1.05119 1.05271 1.07437 -3.11929 -1.01540 -1.07272 1.01680 3.12070 3.14125 -1.03476 1.03445 -1.06041 3.14061 1.05851</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">0.000171 0.000033 0.008910 0.002714</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.379744e-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="20">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">3 4 5 6 3 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="20">1.9308 1.9114 1.9113 1.9173 1.474 1.4608 1.1152 1.1152 1.1048 1.1057 1.1058 1.1058 1.1057 1.1048 1.106 1.1059 1.1059 1.1118 1.1021 1.1118</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">3 3 3 4 4 5 3 1 1 1 2 2 8 1 1 1 10 10 11 1 1 1 13 13 14 1 1 1 16 16 17 2 2 2 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">1 1 1 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">4 5 6 5 6 6 7 2 8 9 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">108.4016 108.3774 107.9107 110.6003 110.7136 110.7367 112.523 106.7318 110.947 110.939 110.5074 110.4861 107.2687 109.6848 111.4404 111.257 108.3824 108.0061 107.9574 111.2541 111.4491 109.6569 107.966 107.9994 108.4034 110.6859 111.3105 111.3325 107.6711 107.6706 108.0079 111.4444 106.5357 111.4358 109.4193 108.5462 109.4213</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-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 =    0.0|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 7 7 7 3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 1 1 1 1 1 1 1 1 1 1 1 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 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 3 3 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="41">2 8 9 2 8 9 2 8 9 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 1 8 9 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="41">-60.5524 178.998 59.8667 59.5309 -60.9187 -180.05 179.4962 59.0466 -60.0847 53.8834 173.9049 -65.5521 -64.8027 55.2187 175.7617 172.0676 -67.911 52.632 65.7191 -173.7231 -53.6882 -175.58 -55.0222 65.0126 -52.4637 68.0941 -171.871 -179.9334 -60.2253 60.3448 61.584 -178.7079 -58.1378 -61.4668 58.2413 178.8114 179.9806 -59.2883 59.2715 -60.7748 179.935</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Si"
                                 id="a1"
                                 x3="0.9897"
                                 y3="-0.0181"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.7917"
                                 y3="0.3301"
                                 z3="0.0024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.7898"
                                 y3="-0.6900"
                                 z3="0.0169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.2343"
                                 y3="1.0350"
                                 z3="-1.5315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="1.2692" y3="1.0203" z3="1.5347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.1905"
                                 y3="-1.4570"
                                 z3="-0.0204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.1022"
                                 y3="-0.2203"
                                 z3="-0.0017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-0.9145"
                                 y3="-1.3030"
                                 z3="0.9168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.9182"
                                 y3="-1.3316"
                                 z3="-0.8624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.5389"
                                 y3="1.8796"
                                 z3="-1.5356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.2534"
                                 y3="1.4312"
                                 z3="-1.5694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.0622"
                                 y3="0.4462"
                                 z3="-2.4373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.1191"
                                 y3="0.4222"
                                 z3="2.4384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.2885"
                                 y3="1.4174"
                                 z3="1.5526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.5731"
                                 y3="1.8638"
                                 z3="1.5634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.2240"
                                 y3="-1.0981"
                                 z3="-0.0300">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.0550"
                                 y3="-2.0859"
                                 z3="0.8646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.0356"
                                 y3="-2.0776"
                                 z3="-0.9079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.2587"
                                 y3="-0.8304"
                                 z3="-0.8965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.8214"
                                 y3="0.6031"
                                 z3="-0.0103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.2685"
                                 y3="-0.8205"
                                 z3="0.8981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 14 O 1 Si 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">104.1384</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H14OSi/c1-6-5-7(2,3)4/h5H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,4,5,6,3,2,1/E:(2,3,4)/rA:21SiOCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s1;s1;s1;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.9985787 1.1257616 1.1191990</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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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                        <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   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  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="106">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="106">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   H  1S|2S|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|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="106">0.74952 1.22059 0.89576 1.08546 0.80740 0.24869 1.97505 1.97590 1.97638 0.01013 0.00983 0.00964 0.43964 0.44621 0.45003 0.12096 0.11578 0.15958 1.13229 0.85950 0.93791 0.89359 0.94653 1.13441 1.36365 0.12708 0.38033 0.48565 1.17428 0.81427 0.72095 0.76188 0.88653 0.82937 0.94078 0.18369 0.13797 0.19121 1.17411 0.81443 0.70510 0.81938 0.91364 0.92796 0.93948 0.22245 0.24791 0.26136 1.17411 0.81443 0.70504 0.81925 0.91379 0.92753 0.93972 0.22386 0.24684 0.26144 1.17411 0.81443 0.70425 0.82158 0.92836 0.94073 0.91212 0.25492 0.26001 0.21895 1.17432 0.81429 0.75217 0.64000 0.76219 0.93505 0.96222 0.08016 0.19448 0.18950 0.51714 0.28024 0.51715 0.28163 0.50566 0.23713 0.50735 0.26254 0.50775 0.26224 0.50776 0.26230 0.50735 0.26226 0.50574 0.23759 0.50625 0.25059 0.50739 0.25630 0.50745 0.25609 0.51985 0.28123 0.51837 0.24946 0.51984 0.28129</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.2130 -1.4989 0.0036</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5140</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-48.6514 -53.8481 -53.4958</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.4481 -0.0050 -0.0097</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.3470 -1.8496 -1.4974 2.4481 -0.0050 -0.0097</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-44.4008 5.4435 0.0483 -11.3158 2.4936 -0.0918 -11.5856 -5.2947 0.0528 -0.0870</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1005.2991 -337.9393 -332.4023 6.9958 -0.1721 -4.6897 0.0780 -0.2135 -0.0129 -245.4967 -242.1065 -111.0697 -0.3621 0.1520 -5.6546</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="1.012148"
                                 y3="-0.045554"
                                 z3="-0.006257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.708239"
                                 y3="0.326269"
                                 z3="0.015827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.763111"
                                 y3="-0.80471"
                                 z3="-0.001954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.205745"
                                 y3="1.027381"
                                 z3="-1.576163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.215146"
                                 y3="1.021208"
                                 z3="1.566585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.271575"
                                 y3="-1.491125"
                                 z3="-0.013287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.10246"
                                 y3="-0.10964"
                                 z3="0.020367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-0.916134"
                                 y3="-1.455791"
                                 z3="0.89041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.928278"
                                 y3="-1.437201"
                                 z3="-0.905457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.385034"
                                 y3="1.765356"
                                 z3="-1.626113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.166785"
                                 y3="1.574146"
                                 z3="-1.57604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.165498"
                                 y3="0.408888"
                                 z3="-2.491934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.183609"
                                 y3="0.398707"
                                 z3="2.479971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.174577"
                                 y3="1.570758"
                                 z3="1.561354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.392483"
                                 y3="1.756257"
                                 z3="1.625833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.308374"
                                 y3="-1.106004"
                                 z3="-0.014713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.15276"
                                 y3="-2.132039"
                                 z3="0.880099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.148612"
                                 y3="-2.127477"
                                 z3="-0.909379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.345508"
                                 y3="-0.703803"
                                 z3="-0.887318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.717059"
                                 y3="0.805089"
                                 z3="0.034977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.333058"
                                 y3="-0.724315"
                                 z3="0.917594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 14 O 1 Si 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">104.1384</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H14OSi/c1-6-5-7(2,3)4/h5H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,4,5,6,3,2,1/E:(2,3,4)/rA:21SiOCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s1;s1;s1;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 2.745769 0.000000 1.930772 1.474008 0.000000 1.911355 3.393714 3.116261 0.000000 1.911288 3.381416 3.115734 3.142769 0.000000 1.917258 4.375236 3.111368 3.149833 3.150215 0.000000 4.115193 1.460784 2.440528 4.733112 4.723487 5.548863 0.000000 2.551676 2.137303 1.115184 4.092981 3.336928 3.313518 2.710926 0.000000 2.551567 2.137037 1.115187 3.328372 4.092559 3.322339 2.710467 1.796004 0.000000 2.509303 3.024686 3.249826 1.104839 3.381740 4.094497 4.288253 4.289721 3.535605 0.000000 2.533936 4.371161 4.089131 1.105690 3.329783 3.442246 5.757481 4.976774 4.370046 1.792681 0.000000 2.531526 3.814977 3.375256 1.105797 4.104751 3.313177 4.979557 4.387535 3.210740 1.788512 1.788648 0.000000 2.531421 3.800005 3.376075 4.104625 1.105792 3.312321 4.967741 3.220991 4.392237 4.400611 4.335841 4.971948 0.000000 2.533991 4.360466 4.088617 3.328350 1.105685 3.444420 5.748521 4.377517 4.976011 3.660639 3.137406 4.335588 1.788736 0.000000 2.508830 3.008325 3.247098 3.383111 1.104800 4.094288 4.274777 3.545501 4.283692 3.251968 3.665148 4.401018 1.788400 1.792882 0.000000 2.529284 5.217159 4.082637 3.377944 3.377446 1.106016 6.487893 4.334520 4.341928 4.403093 3.305173 3.608800 3.605860 3.306742 4.402994 0.000000 2.537724 4.658064 3.322969 4.112420 3.360559 1.105905 5.696190 3.142535 3.628197 4.959399 4.446192 4.336081 3.146986 3.765009 4.332845 1.785744 0.000000 2.538027 4.663923 3.324344 3.359572 4.112904 1.105914 5.701741 3.617053 3.153372 4.333366 3.761220 3.147084 4.335958 4.447712 4.959303 1.785744 1.789489 0.000000 4.494300 2.134800 2.731818 4.917866 5.458651 5.738940 1.111753 3.102848 2.526104 4.534259 6.004062 4.915491 5.750397 6.452981 5.132290 6.722897 5.949334 5.675623 0.000000 4.805278 2.065186 3.364317 5.184514 5.169060 6.413943 1.102122 3.699801 3.699942 4.528631 6.148694 5.511952 5.491783 6.134121 4.508201 7.280896 6.617834 6.625545 1.807051 0.000000 4.493889 2.134701 2.730689 5.466992 4.914693 5.732927 1.111763 2.525336 3.100756 5.147146 6.461378 5.757260 4.909428 6.001319 4.531500 6.717403 5.663682 5.946041 1.805072 1.807082 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.8720557 1.1192528 1.1138591</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= 105 105 105 105 105 MxSgAt= 21 MxSgA2= 21.</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 2775 NPrTT= 13068 LenC2= 2710 LenP2D= 9108.</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= 106 RedAO= T EigKep= 4.15D-03 NBF= 106</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106</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= 105 105 105 105 105 MxSgAt= 21 MxSgA2= 21.</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">-562.803051612011</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-562.903025060047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099973448036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.096736334105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.193711274058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.098230985951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001494651847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.102087317533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003856331582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.102120175636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032858103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.102122008289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001832653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.102331447295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000209439006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.102331681997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000234702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.102331678627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000003370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.102331696312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.102331696626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.102331696651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.102331696655</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">-563.102331697</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.612584151539e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.122376201230e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.003958495623e+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=17090465.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       53572 IEndB=       53572 NGot=   939524096 MDV=   923387569</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   923387569 LenY=   923375892</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=   5671 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-8.37848389e-02 -5.89718825e-01 1.40803962e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="21">14 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005010597 0.009982411 0.000056558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009994281 0.030352416 -0.000283638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008789453 -0.007369964 -0.000100700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000218429 0.002229983 -0.003551436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000352612 0.002148124 0.003525765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001166292 -0.005705091 0.000112866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011354013 0.002768784 0.000043588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000904870 -0.011718240 0.008795158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000969386 -0.011993372 -0.008443476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004565804 0.004940852 -0.000538991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007023591 0.003131708 -0.001400867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000810031 -0.002763604 -0.007394774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000612163 -0.002826278 0.007366027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007014978 0.003170324 0.001298432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004543181 0.005044584 0.000734150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006583904 0.002002601 -0.000052618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000810316 -0.005510108 0.005633664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000687265 -0.005519459 -0.005777502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004275995 -0.009085587 -0.007748373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002862798 0.005683035 -0.000042411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004399700 -0.008963117 0.007768577</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.030352416</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006654879</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-563.109269723034</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.109379245590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000109522556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.109378372848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000872742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.109379526030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001153182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.109624020263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000244494233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.109624360146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000339882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.109624335285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000024860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.109624394642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.109624395832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.109624395984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.109624395983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-563.109624396</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.606964560233e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.111402229488e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.952872175210e+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=17089979.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       53572 IEndB=       53572 NGot=   939524096 MDV=   923387569</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   923387569 LenY=   923375892</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=   5671 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="106">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="106">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="106">-65.427143 -18.755878 -9.929468 -9.915886 -9.867522 -9.860783 -9.860657 -5.048710 -3.459358 -3.458960 -3.458720 -0.918379 -0.648521 -0.624804 -0.603630 -0.599671 -0.562643 -0.419874 -0.416569 -0.402904 -0.376537 -0.358580 -0.355456 -0.348434 -0.345777 -0.338087 -0.330867 -0.327763 -0.274985 -0.256634 -0.253626 -0.236138 -0.196641 0.035241 0.069761 0.075907 0.079481 0.098681 0.104723 0.130708 0.135861 0.142783 0.164498 0.171721 0.175939 0.176165 0.182792 0.188281 0.199131 0.201304 0.210135 0.212267 0.215984 0.248943 0.251477 0.265277 0.271648 0.274318 0.288770 0.298558 0.310084 0.328927 0.341133 0.353477 0.390188 0.403934 0.468811 0.469377 0.511026 0.524191 0.537988 0.553292 0.744604 0.825263 0.836662 0.866205 0.893198 0.906958 0.919066 0.969504 1.008582 1.009645 1.039084 1.052006 1.074692 1.098199 1.118409 1.118968 1.122948 1.146497 1.168520 1.174693 1.228764 1.247988 1.689573 5.005339 5.014664 5.045824 5.608839 22.508414 22.570829 22.602335 22.611174 22.615755 41.521899 142.963365</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="106">92.155207 29.119176 15.958962 15.958827 15.956475 15.956290 15.956290 13.055852 12.093242 12.093165 12.093685 2.510954 1.414964 1.435995 1.313889 1.314667 1.579813 1.373237 1.575735 1.058271 1.232326 0.942555 0.968053 0.950319 0.977450 0.980462 0.999341 0.992644 1.730005 1.327701 1.315628 1.793567 2.163481 1.588170 1.157104 1.243750 1.103518 1.433602 1.230963 1.487516 0.672228 1.139886 1.043033 1.151643 1.219536 1.255911 1.272400 1.131452 1.251336 0.913181 1.474982 1.349169 1.297761 1.401736 1.258307 1.454626 1.461589 1.554812 1.813798 1.473791 1.924083 1.325860 2.306006 1.136840 1.205484 1.126684 1.268793 1.831178 2.591780 2.578786 2.139765 2.464561 2.627697 2.702945 2.879673 3.003641 2.699716 2.887707 2.895414 2.928557 2.630334 2.893108 2.604897 2.641943 2.580619 2.580435 2.576807 2.578356 2.591474 2.662699 2.722444 2.624908 2.620362 2.628148 5.174702 9.676465 9.675388 9.705187 22.179734 57.387635 57.397764 57.395808 57.391523 57.392900 105.847373 369.836415</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.606964560233D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT559S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-15T04:40:58.000+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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">Si O C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">1.303456 -0.260937 -0.640917 -1.025803 -1.026008 -1.029473 -0.504373 0.202622 0.201220 0.257206 0.230111 0.230006 0.229949 0.230391 0.256664 0.243157 0.236306 0.236462 0.198921 0.232166 0.198876</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="28">-9.86078 -9.86066 -5.04871 -3.45936 -3.45896 -3.45872 -0.91838 -0.64852 -0.62480 -0.60363 -0.59967 -0.56264 -0.41987 -0.41657 -0.40290 -0.37654 -0.35858 -0.35546 -0.34843 -0.34578 -0.33809 -0.33087 -0.32776 -0.27499 -0.25663 -0.25363 -0.23614 -0.19664</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="73">0.03524 0.06976 0.07591 0.07948 0.09868 0.10472 0.13071 0.13586 0.14278 0.16450 0.17172 0.17594 0.17617 0.18279 0.18828 0.19913 0.20130 0.21013 0.21227 0.21598 0.24894 0.25148 0.26528 0.27165 0.27432 0.28877 0.29856 0.31008 0.32893 0.34113 0.35348 0.39019 0.40393 0.46881 0.46938 0.51103 0.52419 0.53799 0.55329 0.74460 0.82526 0.83666 0.86621 0.89320 0.90696 0.91907 0.96950 1.00858 1.00964 1.03908 1.05201 1.07469 1.09820 1.11841 1.11897 1.12295 1.14650 1.16852 1.17469 1.22876 1.24799 1.68957 5.00534 5.01466 5.04582 5.60884 22.50841 22.57083 22.60234 22.61117 22.61576 41.52190 142.96336</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="106">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="106">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="106">-65.42714 -18.75588 -9.92947 -9.91589 -9.86752 -9.86078 -9.86066 -5.04871 -3.45936 -3.45896 -3.45872 -0.91838 -0.64852 -0.62480 -0.60363 -0.59967 -0.56264 -0.41987 -0.41657 -0.40290 -0.37654 -0.35858 -0.35546 -0.34843 -0.34578 -0.33809 -0.33087 -0.32776 -0.27499 -0.25663 -0.25363 -0.23614 -0.19664 0.03524 0.06976 0.07591 0.07948 0.09868 0.10472 0.13071 0.13586 0.14278 0.16450 0.17172 0.17594 0.17617 0.18279 0.18828 0.19913 0.20130 0.21013 0.21227 0.21598 0.24894 0.25148 0.26528 0.27165 0.27432 0.28877 0.29856 0.31008 0.32893 0.34113 0.35348 0.39019 0.40393 0.46881 0.46938 0.51103 0.52419 0.53799 0.55329 0.74460 0.82526 0.83666 0.86621 0.89320 0.90696 0.91907 0.96950 1.00858 1.00964 1.03908 1.05201 1.07469 1.09820 1.11841 1.11897 1.12295 1.14650 1.16852 1.17469 1.22876 1.24799 1.68957 5.00534 5.01466 5.04582 5.60884 22.50841 22.57083 22.60234 22.61117 22.61576 41.52190 142.96336</array>
                        <matrix cols="106"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="106">0.40235 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11261 -0.00002 -0.00005 0.00000 0.00092 -0.01120 0.00666 -0.00140 0.00003 0.00319 0.01842 -0.00685 0.00001 -0.01178 0.00000 -0.00267 0.00093 -0.00001 0.00032 0.00000 0.00000 -0.00241 -0.00053 -0.00001 -0.00167 0.00000 -0.00097 0.00568 -0.00374 -0.00001 0.01043 -0.00518 0.01948 -0.00001 0.00149 0.00381 -0.00058 0.00095 -0.00303 0.00000 -0.00040 -0.00386 0.00003 -0.00005 0.00288 0.00011 -0.00083 0.00001 0.00010 -0.00535 -0.00246 -0.01198 -0.00002 -0.00117 0.00177 -0.00018 0.00003 0.00059 0.00002 -0.00060 -0.00342 -0.00468 0.00011 -0.02390 -0.00045 -0.00424 0.00010 -0.00141 -0.00469 0.00133 -0.00006 0.00047 -0.00116 0.00048 -0.00210 0.00021 0.00004 -0.00154 -0.00001 0.00030 -0.00041 -0.00001 -0.00170 -0.00062 -0.00002 -0.00034 -0.01120 0.00051 0.00261 -0.00001 0.00437 0.11062 -0.00043 -0.00066 -0.00088 0.00000 -0.00064 -0.00036 -1.50802 0.66513 0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 -0.30995 -0.00006 -0.00014 0.00000 0.00260 -0.03229 0.01921 -0.00402 0.00010 0.00918 0.05336 -0.01982 0.00002 -0.03407 0.00001 -0.00773 0.00268 -0.00002 0.00091 0.00001 -0.00001 -0.00692 -0.00151 -0.00003 -0.00474 0.00000 -0.00276 0.01714 -0.01127 -0.00003 0.03056 -0.01500 0.05623 -0.00004 0.00447 0.01088 -0.00163 0.00275 -0.00874 0.00001 -0.00119 -0.01129 0.00008 -0.00015 0.00837 0.00030 -0.00230 0.00002 0.00029 -0.01568 -0.00718 -0.03489 -0.00005 -0.00336 0.00532 -0.00103 0.00009 0.00181 0.00005 -0.00163 -0.00933 -0.01294 0.00031 -0.06603 -0.00129 -0.01177 0.00026 -0.00391 -0.01248 0.00341 -0.00016 0.00123 -0.00338 0.00136 -0.00589 0.00056 0.00011 -0.00436 -0.00003 0.00081 -0.00111 -0.00003 -0.00477 -0.00179 -0.00006 -0.00089 -0.03163 0.00189 0.01016 -0.00003 0.01711 0.43736 -0.00101 -0.00151 -0.00204 -0.00001 -0.00150 -0.00034 1.80074 0.01469 -0.00003 -0.00003 -0.00012 -0.00013 -0.00017 -0.00017 0.51119 0.00006 0.00028 0.00001 -0.00505 0.06671 -0.03978 0.00831 -0.00021 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-0.00173 0.03694 -0.00400 0.09604 -0.00220 -0.01670 0.07518 -0.18557 -0.21279 0.01554 -0.36499 -0.07639 0.14767 -0.70585 -0.50949 0.03524 -0.98439 0.32551 0.16467 0.69181 0.55835 1.35344 0.17044 -0.31112 0.34076 0.10455 0.68391 0.09518 0.00935 -0.41752 0.00510 -0.14324 -0.00040 -0.07157 -0.18445 -0.03261 -0.08065 0.27483 -0.04573 0.07065 0.02733 -0.03027 0.27298 0.06832 -0.00520 -0.17890 0.15872 0.75228 -0.40528 -0.78003 0.52898 -0.18653 -0.17807 -1.28432 0.14504 1.40051 0.01759 0.40888 0.88276 -0.96113 0.09656 0.15200 0.35582 0.60113 0.11891 -0.01842 0.58818 0.14708 0.04526 0.22318 0.01312 0.02565 -0.01194 0.01894 -0.14952 0.11619 -0.02730 -0.00571 0.00069 0.03090 0.00420</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   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  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="106">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="106">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   H  1S|2S|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|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="106">0.74953 1.22058 0.89596 1.08551 0.80945 0.28212 1.97412 1.97502 1.97552 0.01066 0.01027 0.01006 0.43009 0.43968 0.44346 0.12189 0.12103 0.14812 1.13241 0.85940 0.94408 0.91154 0.93960 1.10264 1.35969 0.16695 0.37648 0.49400 1.17439 0.81428 0.72090 0.77875 0.87492 0.80302 0.92899 0.19515 0.12569 0.20799 1.17417 0.81446 0.70345 0.83093 0.90932 0.91734 0.92379 0.22999 0.24980 0.26497 1.17417 0.81446 0.70345 0.83100 0.90951 0.91721 0.92380 0.23001 0.24972 0.26496 1.17418 0.81446 0.70255 0.83250 0.91921 0.92377 0.90355 0.26157 0.26591 0.22505 1.17439 0.81433 0.74981 0.65510 0.72935 0.94395 0.94970 0.07054 0.20470 0.19777 0.50878 0.28775 0.50879 0.28773 0.50139 0.24123 0.50323 0.26889 0.50347 0.26907 0.50347 0.26909 0.50323 0.26902 0.50135 0.24080 0.50268 0.25971 0.50336 0.26429 0.50335 0.26432 0.51244 0.28843 0.51419 0.25618 0.51243 0.28848</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">Si O C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">1.296898 -0.286798 -0.624067 -1.018215 -1.018285 -1.022743 -0.489658 0.203466 0.203488 0.257381 0.227882 0.227455 0.227445 0.227748 0.257851 0.237607 0.232358 0.232336 0.199133 0.229634 0.199086</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.77277612e-01 -5.26119468e-01 -4.50684069e-03</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">-0.4506 -1.3373 -0.0115</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4112</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-48.4140 -53.6241 -53.6478</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.2438 -0.0129 -0.0161</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.4813 -1.7288 -1.7525 2.2438 -0.0129 -0.0161</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-49.3368 6.5306 0.0473 -12.5641 4.8006 0.1538 -11.7463 -4.6189 0.1027 -0.0364</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1017.8580 -351.6336 -345.2054 21.2272 2.0163 9.8685 -0.1367 2.7296 0.0151 -243.8977 -243.9664 -114.8129 -0.0396 0.8180 -0.7700</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">-563.1096244</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.063E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.002E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.5882704,-1.2853207,-1.3029496,1.6681856,-0.0095857,-0.0119855</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C5H14O1Si1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1772776 -0.5261195 -0.0045068</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="1.01214836"
                        y3="-0.04555438"
                        z3="-0.00625673">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000093623 0.000087799 -0.000004233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000166151 0.000043994 -0.000007751</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000027297 -0.000064753 -0.000016236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000002462 0.000025199 -0.000014019</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000000484 0.000001491 0.000024645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000049455 -0.000043041 -0.000000534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000277442 -0.000104747 0.000000624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000004474 0.000014540 0.000002058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000015890 -0.000005942 0.000010194</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000010184 -0.000003862 -0.000010200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000002725 -0.000004810 0.000032423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000005286 0.000002666 0.000014132</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000005687 0.000003315 -0.000012307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000003976 -0.000004789 -0.000031974</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000015392 0.000006659 0.000012520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000002392 -0.000031003 -0.000000978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000022454 0.000017949 0.000006615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000023663 0.000015139 -0.000002807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000046666 0.000018887 0.000016429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000025202 0.000004362 -0.000001219</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000044135 0.000020946 -0.000017383</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.70823894"
                        y3="0.32626919"
                        z3="0.01582684"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.76311059"
                        y3="-0.80471044"
                        z3="-0.0019544"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.20574492"
                        y3="1.02738068"
                        z3="-1.57616349"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.21514614"
                        y3="1.02120818"
                        z3="1.56658535"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.27157516"
                        y3="-1.49112476"
                        z3="-0.01328722"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.10245971"
                        y3="-0.10963973"
                        z3="0.0203669"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-0.91613355"
                        y3="-1.4557909"
                        z3="0.89040974"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.92827838"
                        y3="-1.43720056"
                        z3="-0.90545729"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.3850339"
                        y3="1.76535569"
                        z3="-1.62611296"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.16678489"
                        y3="1.57414562"
                        z3="-1.57604023"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.16549803"
                        y3="0.40888833"
                        z3="-2.49193373"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.18360898"
                        y3="0.39870699"
                        z3="2.4799706"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.17457671"
                        y3="1.57075797"
                        z3="1.56135449"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.39248253"
                        y3="1.7562572"
                        z3="1.62583336"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.30837396"
                        y3="-1.1060039"
                        z3="-0.01471342"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.15276026"
                        y3="-2.13203928"
                        z3="0.88009871"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.14861231"
                        y3="-2.12747682"
                        z3="-0.90937928"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.34550799"
                        y3="-0.70380296"
                        z3="-0.88731823"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.71705874"
                        y3="0.80508873"
                        z3="0.03497691"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.33305824"
                        y3="-0.72431485"
                        z3="0.91759408"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">104.1384</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H14OSi/c1-6-5-7(2,3)4/h5H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,4,5,6,3,2,1/E:(2,3,4)/rA:21SiOCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s1;s1;s1;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000139809</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-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">57</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C5H14OSi)]</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="1.01215"
                        y3="-0.04555"
                        z3="-0.00626"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.70824"
                        y3="0.32627"
                        z3="0.01583"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.76311"
                        y3="-0.80471"
                        z3="-0.00195"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.20575"
                        y3="1.02738"
                        z3="-1.57616"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.21515"
                        y3="1.02121"
                        z3="1.56659"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.27158"
                        y3="-1.49113"
                        z3="-0.01329"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.10246"
                        y3="-0.10964"
                        z3="0.02037"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-0.91613"
                        y3="-1.45579"
                        z3="0.89041"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.92828"
                        y3="-1.4372"
                        z3="-0.90546"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.38503"
                        y3="1.76536"
                        z3="-1.62611"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.16678"
                        y3="1.57415"
                        z3="-1.57604"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.1655"
                        y3="0.40889"
                        z3="-2.49193"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.18361"
                        y3="0.39871"
                        z3="2.47997"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.17458"
                        y3="1.57076"
                        z3="1.56135"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.39248"
                        y3="1.75626"
                        z3="1.62583"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.30837"
                        y3="-1.1060"
                        z3="-0.01471"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.15276"
                        y3="-2.13204"
                        z3="0.8801"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.14861"
                        y3="-2.12748"
                        z3="-0.90938"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.34551"
                        y3="-0.7038"
                        z3="-0.88732"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.71706"
                        y3="0.80509"
                        z3="0.03498"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.33306"
                        y3="-0.72432"
                        z3="0.91759"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
               </bondArray>
               <formula concise="C 5 H 14 O 1 Si 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">104.1384</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/C5H14OSi/c1-6-5-7(2,3)4/h5H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,4,5,6,3,2,1/E:(2,3,4)/rA:21SiOCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s1;s1;s1;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/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-17343.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=000139809-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000139809</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">28 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">27.9769284 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000285 0.000054 0.036499 0.011114</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">-2.538867e-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">392.3089410199</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">106</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">236</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">106</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">33</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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="1.012148"
                                 y3="-0.045554"
                                 z3="-0.006257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.708239"
                                 y3="0.326269"
                                 z3="0.015827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.763111"
                                 y3="-0.80471"
                                 z3="-0.001954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.205745"
                                 y3="1.027381"
                                 z3="-1.576163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.215146"
                                 y3="1.021208"
                                 z3="1.566585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.271575"
                                 y3="-1.491125"
                                 z3="-0.013287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.10246"
                                 y3="-0.10964"
                                 z3="0.020367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-0.916134"
                                 y3="-1.455791"
                                 z3="0.89041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.928278"
                                 y3="-1.437201"
                                 z3="-0.905457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.385034"
                                 y3="1.765356"
                                 z3="-1.626113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.166785"
                                 y3="1.574146"
                                 z3="-1.57604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.165498"
                                 y3="0.408888"
                                 z3="-2.491934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.183609"
                                 y3="0.398707"
                                 z3="2.479971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.174577"
                                 y3="1.570758"
                                 z3="1.561354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.392483"
                                 y3="1.756257"
                                 z3="1.625833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.308374"
                                 y3="-1.106004"
                                 z3="-0.014713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.15276"
                                 y3="-2.132039"
                                 z3="0.880099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.148612"
                                 y3="-2.127477"
                                 z3="-0.909379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.345508"
                                 y3="-0.703803"
                                 z3="-0.887318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.717059"
                                 y3="0.805089"
                                 z3="0.034977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.333058"
                                 y3="-0.724315"
                                 z3="0.917594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 14 O 1 Si 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">104.1384</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H14OSi/c1-6-5-7(2,3)4/h5H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,4,5,6,3,2,1/E:(2,3,4)/rA:21SiOCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s1;s1;s1;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 2.745769 0.000000 1.930772 1.474007 0.000000 1.911354 3.393714 3.116261 0.000000 1.911288 3.381415 3.115733 3.142768 0.000000 1.917259 4.375236 3.111368 3.149833 3.150215 0.000000 4.115193 1.460784 2.440527 4.733113 4.723487 5.548863 0.000000 2.551676 2.137303 1.115184 4.092981 3.336928 3.313519 2.710926 0.000000 2.551567 2.137038 1.115187 3.328373 4.092558 3.322339 2.710468 1.796004 0.000000 2.509303 3.024687 3.249826 1.104839 3.381740 4.094498 4.288254 4.289722 3.535605 0.000000 2.533936 4.371161 4.089131 1.105690 3.329782 3.442247 5.757482 4.976774 4.370047 1.792681 0.000000 2.531526 3.814978 3.375256 1.105798 4.104751 3.313178 4.979558 4.387536 3.210740 1.788512 1.788649 0.000000 2.531422 3.800005 3.376075 4.104625 1.105792 3.312321 4.967742 3.220992 4.392237 4.400611 4.335841 4.971948 0.000000 2.533991 4.360466 4.088617 3.328349 1.105685 3.444420 5.748521 4.377517 4.976011 3.660639 3.137406 4.335588 1.788737 0.000000 2.508829 3.008325 3.247097 3.383110 1.104799 4.094288 4.274777 3.545501 4.283691 3.251967 3.665147 4.401018 1.788400 1.792882 0.000000 2.529284 5.217159 4.082638 3.377944 3.377445 1.106016 6.487894 4.334520 4.341928 4.403094 3.305173 3.608800 3.605860 3.306741 4.402993 0.000000 2.537724 4.658064 3.322969 4.112420 3.360558 1.105905 5.696189 3.142535 3.628196 4.959399 4.446192 4.336082 3.146986 3.765009 4.332844 1.785744 0.000000 2.538027 4.663923 3.324344 3.359573 4.112903 1.105913 5.701741 3.617053 3.153371 4.333366 3.761221 3.147085 4.335958 4.447712 4.959302 1.785744 1.789489 0.000000 4.494299 2.134800 2.731817 4.917866 5.458651 5.738940 1.111753 3.102847 2.526104 4.534259 6.004062 4.915491 5.750397 6.452981 5.132290 6.722898 5.949334 5.675622 0.000000 4.805278 2.065186 3.364316 5.184514 5.169060 6.413943 1.102123 3.699801 3.699943 4.528631 6.148695 5.511952 5.491784 6.134122 4.508201 7.280897 6.617834 6.625545 1.807051 0.000000 4.493888 2.134701 2.730688 5.466991 4.914692 5.732927 1.111763 2.525335 3.100756 5.147146 6.461378 5.757259 4.909428 6.001319 4.531500 6.717403 5.663682 5.946041 1.805071 1.807082 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C5H14OSi</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="0.886628"
                                 y3="0.000121"
                                 z3="-0.000058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.84208"
                                 y3="-0.305489"
                                 z3="-0.000677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.869643"
                                 y3="0.802237"
                                 z3="0.001532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.065041"
                                 y3="-1.064726"
                                 z3="1.577137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.052659"
                                 y3="-1.083711"
                                 z3="-1.565549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.180834"
                                 y3="1.414595"
                                 z3="-0.013279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.225293"
                                 y3="0.164203"
                                 z3="0.000709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-1.01302"
                                 y3="1.449754"
                                 z3="-0.895018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.013081"
                                 y3="1.445711"
                                 z3="0.900982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.227005"
                                 y3="-1.78207"
                                 z3="1.638628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="2.012484"
                                 y3="-1.634722"
                                 z3="1.574924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.046229"
                                 y3="-0.438192"
                                 z3="2.488121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.029888"
                                 y3="-0.467891"
                                 z3="-2.483712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.998463"
                                 y3="-1.65641"
                                 z3="-1.562376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.211981"
                                 y3="-1.79895"
                                 z3="-1.613261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.207952"
                                 y3="1.004356"
                                 z3="-0.015767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.0714"
                                 y3="2.051106"
                                 z3="-0.9110">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.079629"
                                 y3="2.060841"
                                 z3="0.878443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.447489"
                                 y3="0.771291"
                                 z3="0.90518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.862029"
                                 y3="-0.73537"
                                 z3="-0.002323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.447139"
                                 y3="0.777177"
                                 z3="-0.899882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 14 O 1 Si 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">104.1384</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H14OSi/c1-6-5-7(2,3)4/h5H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,4,5,6,3,2,1/E:(2,3,4)/rA:21SiOCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s1;s1;s1;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.8720561 1.1192529 1.1138590</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 2775 NPrTT= 13068 LenC2= 2710 LenP2D= 9108.</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= 106 RedAO= T EigKep= 4.15D-03 NBF= 106</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106</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= 105 105 105 105 105 MxSgAt= 21 MxSgA2= 21.</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">-562.829687616606</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-562.920661042495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090973425889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.104003198982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.183342156486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.104196962797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000193763816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.109390792948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005193830151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.109417757284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026964336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.109420029888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002272604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.109619327436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000199297548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.109619629275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000301839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.109619616117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000013158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.109619660206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.109619661261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.109619661390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-563.109619661402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-563.109619661</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.606964709158e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.111402281749e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.952872501519e+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=17090159.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       53752 IEndB=       53752 NGot=   402653184 MDV=   386516477</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   386516477 LenY=   386504800</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=   5671 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=    21.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     22 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=111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652864 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=17087025.</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= 5671 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 0 Test12= 3.65D-15 1.52D-09 XBig12= 7.75D+01 2.91D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 63 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 1 Test12= 3.65D-15 1.52D-09 XBig12= 8.58D+00 8.31D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 2 Test12= 3.65D-15 1.52D-09 XBig12= 1.59D-02 3.44D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">62 vectors produced by pass 3 Test12= 3.65D-15 1.52D-09 XBig12= 2.05D-06 2.49D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">22 vectors produced by pass 4 Test12= 3.65D-15 1.52D-09 XBig12= 4.40D-11 1.24D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 5 Test12= 3.65D-15 1.52D-09 XBig12= 2.67D-15 1.19D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.31D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 275 with 66 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 83.19 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">92.555 2.000 78.704 -0.006 0.005 78.303</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">129.124 2.565 124.432 -0.010 0.018 119.876</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">PT392.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-15T04:42:41.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="33">-65.42714 -18.75588 -9.92947 -9.91588 -9.86753 -9.86078 -9.86065 -5.04871 -3.45936 -3.45896 -3.45872 -0.91838 -0.64852 -0.62480 -0.60363 -0.59967 -0.56264 -0.41987 -0.41657 -0.40290 -0.37654 -0.35858 -0.35546 -0.34843 -0.34578 -0.33809 -0.33087 -0.32776 -0.27498 -0.25664 -0.25362 -0.23614 -0.19664</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="73">0.03524 0.06976 0.07591 0.07948 0.09868 0.10473 0.13071 0.13586 0.14278 0.16450 0.17172 0.17594 0.17617 0.18279 0.18828 0.19913 0.20131 0.21014 0.21227 0.21598 0.24894 0.25148 0.26528 0.27165 0.27432 0.28877 0.29856 0.31009 0.32893 0.34113 0.35348 0.39018 0.40394 0.46882 0.46938 0.51103 0.52419 0.53799 0.55330 0.74461 0.82526 0.83666 0.86620 0.89319 0.90696 0.91907 0.96950 1.00858 1.00964 1.03908 1.05201 1.07469 1.09820 1.11841 1.11897 1.12295 1.14650 1.16852 1.17469 1.22877 1.24799 1.68958 5.00534 5.01466 5.04582 5.60884 22.50842 22.57083 22.60233 22.61117 22.61575 41.52190 142.96337</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="21">Si O C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="21">1.296964 -0.286800 -0.624081 -1.018237 -1.018268 -1.022781 -0.489661 0.203464 0.203487 0.257383 0.227881 0.227454 0.227437 0.227736 0.257844 0.237616 0.232365 0.232338 0.199137 0.229630 0.199091</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="7">1 2 3 4 5 6 7</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="7">Si O C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="7">1.296964 -0.286800 -0.217129 -0.305518 -0.305251 -0.320462 0.138196</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.64363344e-01 5.30327722e-01 1.48066405e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">9.25550622e+01 2.00048389e+00 7.87040370e+01 -6.32382013e-03 5.16678423e-03 7.83033473e+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">-0.0012 0.0012 0.0014 12.2838 16.3824 17.7019 60.1973 73.3081 101.0772</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="57">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="57">58.6168 73.2187 101.0566 113.8270 127.4313 139.7269 181.4097 185.8118 206.0847 216.6409 235.1645 282.3187 352.8952 584.1929 691.5997 697.7534 703.1911 742.0809 748.0206 809.6852 864.8586 867.2916 911.1660 917.6188 927.8798 1050.5127 1108.4825 1138.5519 1171.4616 1279.8380 1292.4532 1293.9483 1306.0256 1428.0318 1441.8647 1447.0562 1448.3846 1450.8887 1452.8219 1455.1535 1455.7374 1464.7600 1474.1657 2898.5449 2920.8831 2950.6310 2977.9030 2981.9803 2982.9812 2992.7088 3080.0424 3081.1400 3083.3103 3084.1842 3092.7143 3094.3390 3095.2488</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="57">2.4618 2.3936 2.7866 1.0233 1.0299 1.0565 2.2194 2.5523 2.4730 1.5579 1.7052 3.5717 3.6698 3.6864 3.3735 3.4739 2.4453 1.2015 1.1775 1.4954 4.7976 1.3471 1.5205 1.6492 1.6270 10.9799 1.2510 1.3206 1.1043 1.3680 1.2040 1.2031 1.1944 1.1146 1.0540 1.0680 1.0610 1.0546 1.0525 1.0488 1.0529 1.0477 1.0589 1.0519 1.0346 1.1036 1.0343 1.0341 1.0340 1.1027 1.0981 1.0986 1.0981 1.0977 1.0987 1.0982 1.0973</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="57">0.0050 0.0076 0.0168 0.0078 0.0099 0.0122 0.0430 0.0519 0.0619 0.0431 0.0556 0.1677 0.2693 0.7412 0.9507 0.9965 0.7124 0.3898 0.3882 0.5776 2.1143 0.5970 0.7438 0.8182 0.8253 7.1393 0.9056 1.0086 0.8929 1.3202 1.1849 1.1868 1.2004 1.3392 1.2910 1.3177 1.3114 1.3080 1.3089 1.3085 1.3147 1.3244 1.3558 5.2070 5.2006 5.6608 5.4039 5.4176 5.4207 5.8188 6.1374 6.1451 6.1508 6.1517 6.1918 6.1953 6.1937</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="57">1.1679 7.3667 1.1459 0.0581 0.0002 0.0030 0.2267 0.0064 1.6424 6.3497 0.1416 11.3363 5.0055 2.5532 10.4181 10.8697 4.3299 0.9148 0.1439 23.5184 4.3794 0.5289 86.9087 105.8194 193.5849 77.4856 0.2142 0.7572 11.5094 1.3762 49.6332 44.7587 13.2339 4.1556 0.0078 6.2477 7.4801 0.0286 11.8766 10.3339 7.0705 17.1111 9.7549 45.0315 104.2940 57.2669 18.3868 21.3890 8.2379 72.9160 6.9378 4.1675 29.3541 42.5315 2.2610 24.1957 34.4807</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="21">14 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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