<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000298725</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Apr-2018</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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">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="Br"
                        id="a1"
                        x3="-1.46519"
                        y3="-1.18014"
                        z3="-3.1408"/>
                  <atom elementType="Si"
                        id="a2"
                        x3="-0.11143"
                        y3="0.05374"
                        z3="-0.51311"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.79408"
                        y3="0.29635"
                        z3="0.26122"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.04589"
                        y3="1.42101"
                        z3="0.02906"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.5722"
                        y3="-1.61911"
                        z3="-0.04691"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.2818"
                        y3="0.17494"
                        z3="-2.3798"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.00001"
                        y3="-0.12679"
                        z3="1.58645"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.64262"
                        y3="2.37481"
                        z3="0.97635"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.25675"
                        y3="-2.7493"
                        z3="-0.17138"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.85079"
                        y3="0.91184"
                        z3="-0.42784"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.3418"
                        y3="1.50827"
                        z3="-0.51161"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.8799"
                        y3="-1.79058"
                        z3="0.43468"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.2372"
                        y3="0.06635"
                        z3="2.20955"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.51592"
                        y3="3.39406"
                        z3="1.3773"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.21752"
                        y3="-4.02104"
                        z3="0.16659"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.08924"
                        y3="1.10435"
                        z3="0.19612"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.2134"
                        y3="2.52536"
                        z3="-0.11175"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.35415"
                        y3="-3.06319"
                        z3="0.77441"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.26832"
                        y3="1.05428"
                        z3="-3.2069"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.28274"
                        y3="0.68275"
                        z3="1.51441"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.80064"
                        y3="3.47005"
                        z3="0.83445"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.52446"
                        y3="-4.17941"
                        z3="0.63799"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.19792"
                        y3="-0.61705"
                        z3="2.14582"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.35883"
                        y3="2.33831"
                        z3="1.41478"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.28549"
                        y3="-2.65092"
                        z3="-0.53302"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.7252"
                        y3="1.24303"
                        z3="-1.46199"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.68587"
                        y3="0.78126"
                        z3="-1.25216"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.54752"
                        y3="-0.93481"
                        z3="0.55868"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.38741"
                        y3="-0.26587"
                        z3="3.23458"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.19122"
                        y3="4.12738"
                        z3="2.11294"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.43144"
                        y3="-4.88792"
                        z3="0.06086"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.90251"
                        y3="1.57992"
                        z3="-0.3482"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.2139"
                        y3="2.58312"
                        z3="-0.53546"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.36982"
                        y3="-3.18244"
                        z3="1.14513"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.11957"
                        y3="1.07112"
                        z3="-4.28211"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.92729"
                        y3="1.85426"
                        z3="-2.8738"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.24604"
                        y3="0.83147"
                        z3="1.99897"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.4797"
                        y3="4.26176"
                        z3="1.14593"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.89386"
                        y3="-5.16948"
                        z3="0.89895"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
               </bondArray>
               <formula concise="C20H17BrSi"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">348.20349999999974</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/C20H17BrSi/c1-17(21)22(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,21,22,13,16,14,17,15,18,7,10,8,11,9,12,6,3,4,5,1,2/E:(2,3,4)(5,6,7,8,9,10)(11,12,13,14,15,16)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:39BrSiC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s2;s3;s4;s5;s3;s4;s5;s7;s8;s9;s10;s11;s12;s6;s13s16;s14s17;s15s18;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s22;/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-10990.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=000298725.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,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=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=-1,11=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=-1,11=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">000298725</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">79 28 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 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="39">78.9183361 27.9769284 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="41">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 2 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">6 3 4 5 6 7 10 8 11 9 12 19 13 23 14 24 15 25 16 26 17 27 18 28 20 29 21 30 22 31 20 32 21 33 22 34 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.9534 1.8681 1.8716 1.8663 1.8784 1.4063 1.4037 1.4035 1.4069 1.4071 1.4041 1.3266 1.3986 1.0939 1.4008 1.0938 1.3987 1.0949 1.4001 1.0931 1.3979 1.0933 1.4 1.0924 1.3987 1.0879 1.3968 1.0883 1.3984 1.088 1.3975 1.0881 1.3993 1.0881 1.3975 1.0878 1.0856 1.0887 1.0885 1.0886 1.0885</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="66">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">3 3 3 4 4 5 2 2 7 2 2 8 2 2 9 1 1 2 3 3 13 4 4 14 5 5 15 3 3 16 4 4 17 5 5 18 7 7 20 8 8 21 9 9 22 10 10 20 11 11 21 12 12 22 6 6 35 13 13 16 14 14 17 15 15 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">4 5 6 5 6 6 7 10 10 8 11 11 9 12 12 2 19 19 13 23 23 14 24 24 15 25 25 16 26 26 17 27 27 18 28 28 20 29 29 21 30 30 22 31 31 20 32 32 21 33 33 22 34 34 35 36 36 16 37 37 17 38 38 18 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">110.0005 110.0479 108.7749 110.8516 107.2675 109.8347 118.9096 122.111 118.9664 120.9527 120.2367 118.8106 118.8192 122.4324 118.7461 113.4122 117.9137 128.6629 120.5176 120.6211 118.8605 120.5674 120.7259 118.7067 120.6065 120.702 118.6914 120.4936 120.7154 118.7896 120.6324 120.5937 118.7738 120.6481 120.8267 118.5241 120.0442 119.9809 119.9746 120.1159 119.8524 120.0318 120.0885 119.9125 119.9989 120.0926 119.8891 120.0179 120.047 120.0377 119.9153 120.0839 119.9119 120.0042 124.8171 123.1832 111.9994 119.8853 120.0328 120.0817 119.8266 120.1415 120.0319 119.824 120.0679 120.108</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="100">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">4 4 5 5 6 6 3 3 5 5 6 6 3 3 4 4 6 6 3 3 4 4 5 5 2 2 10 10 2 2 7 7 2 2 11 11 2 2 8 8 2 2 12 12 2 2 9 9 1 1 2 2 3 3 23 23 4 4 24 24 5 5 25 25 3 3 26 26 4 4 27 27 5 5 28 28 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">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 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 19 19 19 19 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="100">7 10 7 10 7 10 8 11 8 11 8 11 9 12 9 12 9 12 1 19 1 19 1 19 13 23 13 23 16 26 16 26 14 24 14 24 17 27 17 27 15 25 15 25 18 28 18 28 35 36 35 36 20 29 20 29 21 30 21 30 22 31 22 31 20 32 20 32 21 33 21 33 22 34 22 34 16 37 16 37 17 38 17 38 18 39 18 39 13 37 13 37 14 38 14 38 15 39 15 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="100">-81.0505 97.623 41.3647 -139.9618 161.7321 -19.5944 5.0282 -174.9437 -116.9106 63.1174 123.1803 -56.7916 47.6085 -131.8262 169.5196 -9.915 -72.1171 108.4482 -60.9428 117.7988 -179.8877 -1.1462 59.5563 -121.7022 178.5212 -1.8035 -0.1946 179.4807 -178.5099 1.9229 0.1629 -179.4043 179.9387 -0.1492 -0.0889 179.8232 -179.9444 0.0274 0.083 -179.9452 179.9559 -0.1318 -0.5883 179.3239 179.9496 0.3382 0.5146 -179.0969 -0.773 178.9922 -179.4661 0.2991 0.0925 179.9021 -179.5884 0.2212 0.0377 -179.9798 -179.8762 0.1064 0.2384 -179.6697 -179.6756 0.4163 -0.0291 -179.8213 179.5462 -0.2459 -0.0257 179.9395 -179.998 -0.0328 -0.0908 179.9193 179.5294 -0.4605 0.0439 179.8981 -179.7657 0.0885 0.0211 -179.9828 -179.9614 0.0347 0.1952 -179.8742 -179.8968 0.0338 -0.0755 -179.9296 179.7164 -0.1377 -0.027 179.9769 -179.9922 0.0116 -0.2687 179.8007 179.7211 -0.2095</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">217</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</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">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 14365 NPrTT= 71750 LenC2= 13020 LenP2D= 41114.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 263 RedAO= T EigKep= 8.32D-04 NBF= 263</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 263 1.00D-06 EigRej= -1.00D+00 NBFU= 263</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 217</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="111">0.00201 0.00511 0.01142 0.01270 0.01687 0.01696 0.01741 0.01894 0.02022 0.02032 0.02042 0.02057 0.02060 0.02063 0.02065 0.02077 0.02083 0.02087 0.02101 0.02103 0.02105 0.02107 0.02107 0.02108 0.02110 0.02111 0.02112 0.02114 0.02116 0.02119 0.02212 0.02348 0.02954 0.03237 0.06818 0.06954 0.07558 0.12927 0.15674 0.15990 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16008 0.16009 0.16066 0.16285 0.16444 0.16923 0.21013 0.21274 0.21483 0.21798 0.21999 0.22001 0.22001 0.22005 0.22018 0.22026 0.23462 0.23544 0.23716 0.23990 0.24574 0.25067 0.25313 0.26856 0.34348 0.34372 0.34402 0.34446 0.34506 0.34646 0.34982 0.34987 0.35001 0.35015 0.35037 0.35040 0.35044 0.35055 0.35069 0.35127 0.35963 0.41365 0.41392 0.41425 0.41516 0.41586 0.41746 0.44907 0.44935 0.45070 0.45438 0.45448 0.45721 0.45728 0.45888 0.45920 0.45955 0.46290 0.48761 0.61287</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.16070559D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00157248 0.00000099</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000058 0.00000009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="207">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="207">3.77181 3.60743 3.61684 3.61291 3.63112 2.68798 2.68654 2.68680 2.69169 2.69065 2.68678 2.55900 2.67162 2.07343 2.67275 2.07233 2.66935 2.07170 2.67123 2.07326 2.67080 2.07424 2.67233 2.07150 2.67232 2.07115 2.67138 2.07113 2.67279 2.07103 2.67275 2.07111 2.67330 2.07121 2.67092 2.07127 2.07092 2.07403 2.07142 2.07122 2.07138 1.92773 1.91448 1.88040 1.92886 1.86042 1.95091 2.10250 2.11519 2.06460 2.10321 2.11839 2.06145 2.10116 2.12032 2.06159 2.00858 2.05114 2.22281 2.11080 2.09108 2.08126 2.11177 2.08848 2.08293 2.11178 2.09302 2.07838 2.11079 2.09027 2.08206 2.11281 2.09319 2.07716 2.11213 2.09412 2.07681 2.09530 2.09166 2.09623 2.09683 2.09059 2.09577 2.09683 2.08974 2.09661 2.09570 2.09151 2.09597 2.09514 2.09145 2.09660 2.09647 2.09036 2.09636 2.15195 2.08218 2.04906 2.08917 2.09722 2.09678 2.08838 2.09781 2.09700 2.08752 2.09769 2.09797 -1.55240 1.54297 0.57786 -2.60996 2.70516 -0.48266 0.15222 -3.00728 -1.96955 1.15414 2.19026 -0.96923 0.79962 -2.32549 2.92920 -0.19591 -1.28495 1.87313 -1.19902 1.90253 3.01486 -0.16677 0.90554 -2.27610 3.09591 -0.05604 -0.00078 3.13045 -3.09765 0.05536 -0.00131 -3.13148 3.12143 -0.02358 -0.00284 3.13534 -3.12224 0.02742 0.00186 -3.13166 -3.13588 0.00393 -0.01022 3.12959 3.13430 0.01044 0.00882 -3.11503 -0.00962 3.13021 -3.11032 0.02951 0.00120 3.13961 -3.13010 0.00832 0.00130 3.14098 -3.13689 0.00279 0.00368 -3.13866 -3.13615 0.00470 0.00298 -3.13471 3.13321 -0.00449 0.00066 -3.14123 3.13425 -0.00763 -0.00087 -3.13888 3.12315 -0.01486 0.00048 3.13765 -3.13793 -0.00076 0.00129 3.14062 -3.13839 0.00095 0.00451 3.14055 -3.13633 -0.00029 -0.00254 -3.13971 3.13514 -0.00203 -0.00225 -3.14159 3.13964 0.00030 -0.00590 3.14124 3.13210 -0.00394</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="207">0.00009 -0.00005 0.00003 0.00014 -0.00010 0.00001 -0.00002 0.00004 -0.00005 -0.00005 0.00000 0.00005 -0.00003 0.00000 -0.00004 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00007 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00013 -0.00018 0.00037 -0.00033 -0.00002 -0.00001 0.00003 -0.00032 0.00029 0.00002 0.00007 -0.00013 0.00006 -0.00035 0.00003 0.00035 -0.00003 -0.00003 0.00006 -0.00002 -0.00002 0.00004 -0.00003 -0.00004 0.00006 -0.00001 -0.00004 0.00005 -0.00002 -0.00001 0.00003 -0.00005 -0.00001 0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00022 -0.00038 0.00060 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00066 0.00039 0.00045 0.00018 0.00014 -0.00013 0.00150 0.00099 0.00159 0.00108 0.00187 0.00135 -0.00113 -0.00147 -0.00123 -0.00157 -0.00109 -0.00144 0.00059 0.00151 0.00032 0.00125 0.00050 0.00142 -0.00027 -0.00026 -0.00001 0.00000 0.00025 0.00026 -0.00001 0.00000 -0.00046 -0.00060 0.00003 -0.00010 0.00046 0.00039 -0.00004 -0.00012 -0.00018 -0.00009 0.00015 0.00025 0.00014 0.00029 -0.00020 -0.00005 -0.00004 0.00000 -0.00097 -0.00094 0.00001 0.00006 0.00000 0.00005 -0.00003 0.00001 0.00011 0.00015 -0.00004 -0.00001 -0.00014 -0.00011 0.00003 0.00003 0.00002 0.00002 0.00005 0.00004 0.00012 0.00011 0.00014 0.00005 -0.00001 -0.00010 0.00001 0.00006 -0.00004 0.00002 0.00003 0.00006 -0.00001 0.00002 -0.00002 0.00007 -0.00005 0.00004 -0.00003 -0.00008 -0.00003 -0.00008 -0.00004 -0.00007 -0.00003 -0.00006 -0.00003 -0.00012 0.00007 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="207">3.77190 3.60738 3.61687 3.61305 3.63102 2.68799 2.68652 2.68684 2.69164 2.69060 2.68678 2.55905 2.67159 2.07343 2.67272 2.07232 2.66933 2.07171 2.67121 2.07326 2.67078 2.07424 2.67231 2.07149 2.67232 2.07115 2.67137 2.07113 2.67277 2.07103 2.67272 2.07111 2.67328 2.07121 2.67091 2.07127 2.07085 2.07402 2.07142 2.07122 2.07138 1.92774 1.91450 1.88053 1.92868 1.86079 1.95058 2.10248 2.11518 2.06463 2.10289 2.11868 2.06147 2.10123 2.12019 2.06165 2.00823 2.05118 2.22316 2.11078 2.09105 2.08131 2.11175 2.08846 2.08297 2.11176 2.09298 2.07845 2.11078 2.09023 2.08211 2.11279 2.09318 2.07719 2.11208 2.09411 2.07686 2.09530 2.09167 2.09621 2.09683 2.09058 2.09578 2.09683 2.08974 2.09661 2.09569 2.09152 2.09597 2.09515 2.09143 2.09661 2.09647 2.09036 2.09635 2.15172 2.08179 2.04967 2.08919 2.09722 2.09677 2.08838 2.09780 2.09700 2.08753 2.09768 2.09796 -1.55174 1.54336 0.57830 -2.60978 2.70530 -0.48278 0.15372 -3.00629 -1.96796 1.15522 2.19213 -0.96788 0.79850 -2.32697 2.92798 -0.19748 -1.28604 1.87169 -1.19844 1.90404 3.01518 -0.16553 0.90603 -2.27467 3.09563 -0.05631 -0.00079 3.13045 -3.09740 0.05562 -0.00131 -3.13148 3.12096 -0.02418 -0.00280 3.13524 -3.12178 0.02781 0.00182 -3.13178 -3.13607 0.00385 -0.01007 3.12984 3.13443 0.01073 0.00862 -3.11508 -0.00965 3.13021 -3.11129 0.02857 0.00121 3.13967 -3.13009 0.00837 0.00127 3.14099 -3.13678 0.00294 0.00364 -3.13867 -3.13629 0.00459 0.00301 -3.13468 3.13323 -0.00446 0.00070 -3.14119 3.13438 -0.00752 -0.00073 -3.13883 3.12315 -0.01496 0.00048 3.13771 -3.13797 -0.00074 0.00131 3.14069 -3.13840 0.00097 0.00449 3.14062 -3.13638 -0.00025 -0.00257 -3.13980 3.13511 -0.00212 -0.00229 3.14152 3.13961 0.00024 -0.00593 3.14113 3.13216 -0.00397</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">0.000074 0.000011 0.006136 0.001572</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">-1.424979e-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="41">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 2 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">6 3 4 5 6 7 10 8 11 9 12 19 13 23 14 24 15 25 16 26 17 27 18 28 20 29 21 30 22 31 20 32 21 33 22 34 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.996 1.909 1.9139 1.9119 1.9215 1.4224 1.4217 1.4218 1.4244 1.4238 1.4218 1.3542 1.4138 1.0972 1.4144 1.0966 1.4126 1.0963 1.4136 1.0971 1.4133 1.0976 1.4141 1.0962 1.4141 1.096 1.4136 1.096 1.4144 1.0959 1.4144 1.096 1.4147 1.096 1.4134 1.0961 1.0959 1.0975 1.0961 1.096 1.0961</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>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">3 3 3 4 4 5 2 2 7 2 2 8 2 2 9 1 1 2 3 3 13 4 4 14 5 5 15 3 3 16 4 4 17 5 5 18 7 7 20 8 8 21 9 9 22 10 10 20 11 11 21 12 12 22 6 6 35 13 13 16 14 14 17 15 15 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">4 5 6 5 6 6 7 10 10 8 11 11 9 12 12 2 19 19 13 23 23 14 24 24 15 25 25 16 26 26 17 27 27 18 28 28 20 29 29 21 30 30 22 31 31 20 32 32 21 33 33 22 34 34 35 36 36 16 37 37 17 38 38 18 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">110.4509 109.6914 107.7388 110.5157 106.5943 111.7789 120.4644 121.1913 118.293 120.5051 121.3751 118.1122 120.3875 121.4855 118.1206 115.0834 117.5218 127.3576 120.94 119.8102 119.2472 120.9957 119.661 119.343 120.9963 119.9211 119.0825 120.9395 119.7638 119.2935 121.0549 119.931 119.0125 121.016 119.9842 118.9922 120.0517 119.843 120.105 120.1393 119.7817 120.0789 120.1395 119.7334 120.1271 120.0747 119.8347 120.0903 120.0424 119.8312 120.1264 120.1187 119.7686 120.1124 123.2974 119.2999 117.4026 119.7008 120.1621 120.1366 119.6552 120.1954 120.1493 119.6058 120.1888 120.2046</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-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 =    0.0|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="99">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">4 4 5 5 6 6 3 3 5 5 6 6 3 3 4 4 6 6 3 3 4 4 5 5 2 2 10 10 2 2 7 7 2 2 11 11 2 2 8 8 2 2 12 12 2 2 9 9 1 1 2 2 3 3 23 23 4 4 24 24 5 5 25 25 3 3 26 26 4 4 27 27 5 5 28 28 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">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 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 19 19 19 19 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="99">7 10 7 10 7 10 8 11 8 11 8 11 9 12 9 12 9 12 1 19 1 19 1 19 13 23 13 23 16 26 16 26 14 24 14 24 17 27 17 27 15 25 15 25 18 28 18 28 35 36 35 36 20 29 20 29 21 30 21 30 22 31 22 31 20 32 20 32 21 33 21 33 22 34 22 34 16 37 16 37 17 38 17 38 18 39 18 39 13 37 13 37 14 38 14 38 15 39 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="99">-88.946 88.4057 33.1087 -149.5396 154.9942 -27.6541 8.7213 -172.3045 -112.847 66.1272 125.4928 -55.533 45.815 -133.2408 167.831 -11.2248 -73.6219 107.3222 -68.6989 109.007 172.7386 -9.5555 51.8834 -130.4107 177.3824 -3.211 -0.0448 179.3619 -177.4825 3.172 -0.0749 -179.4204 178.8446 -1.3513 -0.1625 179.6416 -178.8913 1.5709 0.1066 -179.4311 -179.6729 0.2253 -0.5858 179.3123 179.582 0.5984 0.5054 -178.4781 -0.551 179.3479 -178.2082 1.6908 0.0685 179.8864 -179.3414 0.4765 0.0743 179.9648 -179.7304 0.1601 0.2109 -179.8319 -179.6881 0.2691 0.1709 -179.6056 179.5195 -0.257 0.0377 -179.9791 179.5796 -0.4372 -0.05 -179.8448 178.9434 -0.8514 0.0273 179.774 -179.7901 -0.0435 0.0736 179.9444 -179.8165 0.0543 0.2585 179.9404 -179.6984 -0.0166 -0.1457 -179.8924 179.6302 -0.1165 -0.1289 180.0003 179.8879 0.0171 -0.3381 179.9801 179.4559</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="Br"
                                 id="a1"
                                 x3="-1.465191"
                                 y3="-1.180142"
                                 z3="-3.1408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Si"
                                 id="a2"
                                 x3="-0.111431"
                                 y3="0.053735"
                                 z3="-0.513108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.794075"
                                 y3="0.296351"
                                 z3="0.261222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.04589"
                                 y3="1.421011"
                                 z3="0.029059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.572197"
                                 y3="-1.619111"
                                 z3="-0.046905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.281802"
                                 y3="0.174938"
                                 z3="-2.379798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.000007"
                                 y3="-0.126793"
                                 z3="1.586451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.642623"
                                 y3="2.374809"
                                 z3="0.976348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.256753"
                                 y3="-2.749301"
                                 z3="-0.171379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.850788"
                                 y3="0.911839"
                                 z3="-0.427838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.341797"
                                 y3="1.508265"
                                 z3="-0.511612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.879901"
                                 y3="-1.790583"
                                 z3="0.43468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.237196"
                                 y3="0.066346"
                                 z3="2.209553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.515919"
                                 y3="3.39406"
                                 z3="1.377304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.217523"
                                 y3="-4.021036"
                                 z3="0.166585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.089241"
                                 y3="1.104345"
                                 z3="0.196123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.2134"
                                 y3="2.525362"
                                 z3="-0.111745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.354152"
                                 y3="-3.063191"
                                 z3="0.774414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.268324"
                                 y3="1.054281"
                                 z3="-3.206898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.282741"
                                 y3="0.682747"
                                 z3="1.514407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.800638"
                                 y3="3.470054"
                                 z3="0.834447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.524461"
                                 y3="-4.179413"
                                 z3="0.637987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.197921"
                                 y3="-0.61705"
                                 z3="2.145819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.358829"
                                 y3="2.338305"
                                 z3="1.414778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.285491"
                                 y3="-2.650924"
                                 z3="-0.533024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.725198"
                                 y3="1.24303"
                                 z3="-1.461985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.68587"
                                 y3="0.781255"
                                 z3="-1.252156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.547516"
                                 y3="-0.934811"
                                 z3="0.558684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.387411"
                                 y3="-0.265865"
                                 z3="3.234576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.191219"
                                 y3="4.127376"
                                 z3="2.112937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.431441"
                                 y3="-4.887919"
                                 z3="0.060855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.902509"
                                 y3="1.579917"
                                 z3="-0.348195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.213897"
                                 y3="2.583122"
                                 z3="-0.535462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.369817"
                                 y3="-3.182437"
                                 z3="1.145131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.119568"
                                 y3="1.071123"
                                 z3="-4.282112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.927292"
                                 y3="1.854262"
                                 z3="-2.873796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.246038"
                                 y3="0.831471"
                                 z3="1.998969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.479701"
                                 y3="4.261757"
                                 z3="1.145932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.89386"
                                 y3="-5.169485"
                                 z3="0.89895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                        </bondArray>
                        <formula concise="C20H17BrSi"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">348.20349999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H17BrSi/c1-17(21)22(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,21,22,13,16,14,17,15,18,7,10,8,11,9,12,6,3,4,5,1,2/E:(2,3,4)(5,6,7,8,9,10)(11,12,13,14,15,16)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:39BrSiC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s2;s3;s4;s5;s3;s4;s5;s7;s8;s9;s10;s11;s12;s6;s13s16;s14s17;s15s18;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.710199 7.773275 5.486730 7.477656 6.359285 4.098880 6.891011 1.802520 0.000000 6.690188 5.768847 3.901560 6.619400 6.636476 6.651938 3.409569 6.172842 6.513471 3.410729 8.020992 7.752495 2.159909 7.257919 7.533588 2.159373 8.881806 8.627330 7.586757 1.088513 8.547937 8.532344 4.301980 5.147489 5.850128 4.301420 8.572485 8.119954 2.487039 7.232859 7.723215 2.487441 9.948969 9.543241 8.264329 7.930948 0.000000 8.511304 5.775473 6.657317 3.903931 6.667912 6.578888 7.034247 3.411502 8.053032 7.333062 3.409398 6.300481 7.990586 2.159368 8.955757 8.255923 2.160494 7.420226 6.288718 8.555734 1.088551 8.679535 6.832472 4.301890 8.562191 7.376633 4.300568 5.312076 8.486402 2.488033 10.009545 8.926709 2.486754 7.445005 7.136827 5.335638 9.414513 0.000000 6.596792 5.770366 6.624419 6.701522 3.904688 6.636758 6.408089 7.647742 3.409990 7.826529 6.839786 3.410677 7.447103 8.585218 2.159954 8.697839 7.872316 2.159595 7.631227 8.530991 8.687234 1.088485 5.642558 7.855418 4.301392 8.248034 6.376978 4.298315 7.575781 9.402079 2.487711 9.659215 8.218456 2.487451 8.302813 8.031244 9.391467 9.566829 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2216482 0.1897846 0.1663406</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="184">-0.05727 -0.05282 -0.04594 -0.04275 -0.03554 -0.03418 -0.03190 -0.03093 0.04449 0.05013 0.05388 0.06668 0.07845 0.07923 0.08778 0.10008 0.10924 0.11582 0.11864 0.12078 0.13017 0.13311 0.13657 0.13863 0.14045 0.14283 0.14900 0.15258 0.16052 0.16251 0.16782 0.17725 0.17872 0.18981 0.20389 0.20794 0.21901 0.22386 0.22882 0.23650 0.24005 0.24400 0.25413 0.25685 0.26499 0.26745 0.26815 0.27533 0.27679 0.28486 0.29081 0.29463 0.29812 0.30768 0.31575 0.32755 0.32868 0.33979 0.34242 0.34611 0.34987 0.36277 0.36711 0.36876 0.37148 0.37416 0.37813 0.38123 0.38252 0.38976 0.39198 0.40013 0.40243 0.40540 0.40940 0.41329 0.41815 0.42611 0.43073 0.43245 0.43381 0.44663 0.45293 0.45515 0.45684 0.46267 0.47353 0.48057 0.48793 0.50304 0.50542 0.51782 0.52563 0.53283 0.53799 0.55338 0.55957 0.56753 0.56975 0.57457 0.59415 0.61572 0.62004 0.62912 0.63115 0.64054 0.64630 0.64713 0.65657 0.66578 0.66934 0.68128 0.69471 0.71493 0.72752 0.74294 0.74889 0.75490 0.78781 0.79950 0.82967 0.85371 0.87874 0.88552 0.90391 0.91563 0.91823 0.92346 0.93697 0.94380 0.95623 0.97047 0.98407 1.00442 1.01268 1.02852 1.03201 1.04598 1.05238 1.06189 1.09741 1.13498 1.13863 1.14646 1.17864 1.18295 1.20884 1.21427 1.23891 1.28310 1.29093 1.31114 1.36854 1.37797 1.38668 1.50993 1.51395 1.52748 5.12166 5.19027 5.23450 5.73151 7.98669 22.34892 22.35560 22.37309 22.45063 22.54949 22.55547 22.56288 22.56645 22.57263 22.58538 22.66881 22.67192 22.67643 22.69076 22.69297 22.69771 22.70185 22.79871 22.80521 22.80766 143.12737</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="263">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|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>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  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="263">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="263">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="263">1.21397 0.78391 1.20331 1.16612 1.29637 0.41576 0.37604 0.47193 0.01873 0.02239 0.02714 0.74953 1.22055 0.89659 1.08261 0.82836 0.16107 1.97603 1.97630 1.97359 0.00875 0.00867 0.01037 0.47585 0.47763 0.43954 0.06998 0.07166 0.07180 1.17432 0.81393 0.72923 0.62905 0.93772 0.79214 0.90332 0.07806 0.17489 -0.04195 1.17432 0.81390 0.72845 0.63002 0.91047 0.88748 0.83191 -0.00744 0.12103 0.11379 1.17432 0.81393 0.72805 0.63224 0.90413 0.94604 0.78330 -0.07338 0.04262 0.20345 1.17462 0.81378 0.74044 0.74236 0.77332 0.79413 0.95295 0.18857 0.11116 0.15621 1.17438 0.81396 0.75337 0.54440 0.91976 0.79035 0.90922 0.08486 0.22405 0.09398 1.17439 0.81397 0.75613 0.54274 0.92842 0.85710 0.82900 0.20696 0.03824 0.15757 1.17439 0.81394 0.75603 0.54581 0.93234 0.91682 0.76661 0.21443 -0.04887 0.22675 1.17439 0.81397 0.75527 0.54611 0.90373 0.78180 0.93023 -0.02397 0.20179 0.21927 1.17437 0.81394 0.75222 0.54804 0.90412 0.87573 0.84326 0.04015 0.15590 0.25491 1.17438 0.81398 0.75460 0.54802 0.91198 0.93792 0.76888 0.11301 0.09712 0.19913 1.17438 0.81408 0.75429 0.52004 0.90709 0.79110 0.92413 -0.00774 0.20257 0.17418 1.17439 0.81408 0.75502 0.51752 0.90320 0.87565 0.84125 -0.00107 0.15970 0.20594 1.17438 0.81408 0.75473 0.51990 0.91146 0.93632 0.77525 0.03788 0.12530 0.20922 1.17439 0.81409 0.75515 0.51605 0.92047 0.79276 0.90832 0.11701 0.22282 0.02225 1.17438 0.81408 0.75358 0.52441 0.92217 0.86566 0.83486 0.18715 0.05866 0.12908 1.17438 0.81409 0.75460 0.51453 0.92310 0.91951 0.78006 0.16396 -0.02838 0.23435 1.17441 0.81411 0.75557 0.60747 0.81875 0.86706 0.94938 0.21567 0.18624 0.15449 1.17440 0.81411 0.75648 0.52920 0.92446 0.78509 0.90792 0.13376 0.18620 0.02599 1.17440 0.81411 0.75645 0.52995 0.91162 0.87558 0.83067 0.05895 0.15549 0.12609 1.17440 0.81411 0.75677 0.52827 0.90673 0.93878 0.77184 0.01070 0.11670 0.21697 0.51822 0.23116 0.51681 0.22462 0.51705 0.22603 0.51795 0.22854 0.52036 0.20842 0.51936 0.22383 0.51998 0.24583 0.51954 0.24644 0.51994 0.24591 0.51973 0.24709 0.52007 0.24384 0.52010 0.24833 0.51371 0.24480 0.51179 0.23027 0.51950 0.24708 0.51940 0.24549 0.51964 0.24715</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.9156 1.2241 1.3742</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0555</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-131.0152 -135.5563 -143.6621</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.8871 -3.8619 -3.9421</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.7293 1.1882 -6.9176 0.8871 -3.8619 -3.9421</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">69.6311 -7.9287 99.2847 47.2634 30.8216 44.2691 17.9546 32.3587 51.5293 -3.8812</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3628.0269 -3578.6148 -2252.4797 -145.1667 -94.8079 -45.5547 -113.9570 -108.8349 -209.8892 -1212.9343 -1016.2648 -1033.8721 -75.3775 72.7052 -16.6492</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="Br"
                                 id="a1"
                                 x3="-1.329205"
                                 y3="-1.322199"
                                 z3="-3.305853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Si"
                                 id="a2"
                                 x3="-0.109808"
                                 y3="0.022254"
                                 z3="-0.542999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.830615"
                                 y3="0.275808"
                                 z3="0.243576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.081064"
                                 y3="1.423496"
                                 z3="-0.012395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.58887"
                                 y3="-1.681462"
                                 z3="-0.028755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.310427"
                                 y3="0.164809"
                                 z3="-2.44868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.126814"
                                 y3="-0.272028"
                                 z3="1.522409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.698668"
                                 y3="2.353741"
                                 z3="0.992552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.232468"
                                 y3="-2.843202"
                                 z3="-0.084027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.826838"
                                 y3="1.058588"
                                 z3="-0.401328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.376267"
                                 y3="1.554557"
                                 z3="-0.590436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.924822"
                                 y3="-1.82675"
                                 z3="0.435557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.378754"
                                 y3="-0.04434"
                                 z3="2.138458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.579761"
                                 y3="3.37845"
                                 z3="1.409759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.268406"
                                 y3="-4.10711"
                                 z3="0.299351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.080739"
                                 y3="1.28648"
                                 z3="0.210172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.259033"
                                 y3="2.577914"
                                 z3="-0.176972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.42869"
                                 y3="-3.090403"
                                 z3="0.821674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.120684"
                                 y3="1.169771"
                                 z3="-3.247402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.358975"
                                 y3="0.736316"
                                 z3="1.483087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.862444"
                                 y3="3.492656"
                                 z3="0.826624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.602562"
                                 y3="-4.235045"
                                 z3="0.751163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.379952"
                                 y3="-0.88875"
                                 z3="2.037896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.294999"
                                 y3="2.279933"
                                 z3="1.45056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.270753"
                                 y3="-2.763052"
                                 z3="-0.426674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.627554"
                                 y3="1.484837"
                                 z3="-1.392427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.698711"
                                 y3="0.858323"
                                 z3="-1.375357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.576033"
                                 y3="-0.948474"
                                 z3="0.514199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.588583"
                                 y3="-0.476716"
                                 z3="3.123471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.264212"
                                 y3="4.085228"
                                 z3="2.185711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.381161"
                                 y3="-4.98819"
                                 z3="0.245984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.837996"
                                 y3="1.887437"
                                 z3="-0.306158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.251065"
                                 y3="2.660463"
                                 z3="-0.635622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.461109"
                                 y3="-3.178547"
                                 z3="1.17903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.055484"
                                 y3="1.196628"
                                 z3="-4.328697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.674448"
                                 y3="2.007675"
                                 z3="-2.80487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.331622"
                                 y3="0.910925"
                                 z3="1.957437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.545631"
                                 y3="4.286949"
                                 z3="1.148594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.991771"
                                 y3="-5.21527"
                                 z3="1.049786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                        </bondArray>
                        <formula concise="C20H17BrSi"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">348.20349999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H17BrSi/c1-17(21)22(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,21,22,13,16,14,17,15,18,7,10,8,11,9,12,6,3,4,5,1,2/E:(2,3,4)(5,6,7,8,9,10)(11,12,13,14,15,16)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:39BrSiC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s2;s3;s4;s5;s3;s4;s5;s7;s8;s9;s10;s11;s12;s6;s13s16;s14s17;s15s18;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 3.305729 0.000000 3.924727 1.908970 0.000000 4.918851 1.913948 3.140157 0.000000 3.814112 1.911869 3.123936 3.143770 0.000000 1.995957 1.921508 3.093790 3.075065 3.173876 0.000000 5.005112 2.901865 1.422417 3.939658 3.430386 4.388580 0.000000 6.008418 2.906438 3.357982 1.421795 4.163891 4.201401 3.893426 0.000000 3.727793 2.904572 3.519890 4.464887 1.423830 3.826982 3.574930 5.388345 0.000000 4.043182 2.911411 1.421656 3.944125 4.394741 3.364940 2.441584 4.006185 4.696318 0.000000 5.420308 2.920749 4.475336 1.424381 3.739264 3.550042 5.298893 2.441082 5.138311 5.230110 0.000000 4.984116 2.918237 4.308239 3.387727 1.421782 4.157099 4.473720 4.392061 2.440706 5.621729 3.562261 0.000000 5.956013 4.228552 2.467753 5.164367 4.808224 5.522700 1.413758 4.867162 4.761532 2.823398 6.566857 5.848485 0.000000 7.266029 4.234614 4.755737 2.468413 5.352933 5.365431 5.203593 1.414360 6.650153 5.299048 2.821664 5.306811 6.069050 0.000000 4.827586 4.231341 4.859935 5.598679 2.468627 5.112340 4.684101 6.512162 1.412557 6.062666 6.106494 2.821756 5.761092 7.680252 0.000000 5.170936 4.234835 2.466907 5.168415 5.538141 4.747936 2.822894 4.959223 5.652434 1.413553 6.511971 6.768291 2.445844 6.152772 6.929201 0.000000 6.786214 4.244345 5.601881 2.470489 5.029317 4.870809 6.325932 2.823740 6.448855 6.276664 1.413325 4.642885 7.503176 2.445102 7.338957 7.462568 0.000000 5.855322 4.242043 5.459602 4.784042 2.468457 5.366040 5.402489 5.714970 2.821908 6.806646 4.855147 1.414138 6.688708 6.550770 2.444042 7.867890 5.815203 0.000000 2.883662 2.946816 4.098008 3.384077 4.325323 1.354165 5.466363 4.439939 5.122071 4.098828 3.506449 5.079197 6.536637 5.356894 6.359776 5.442462 4.610818 6.327191 0.000000 6.029174 4.761337 2.853254 5.683547 5.710734 5.672403 2.449663 5.332584 5.683033 2.449964 7.094541 6.866785 1.414132 6.500372 6.802401 1.414358 8.011325 7.820079 6.529377 0.000000 7.604611 4.770098 5.719515 2.856342 5.715969 5.645289 6.288851 2.450833 7.109913 6.308762 2.449623 5.415547 7.292722 1.413635 8.047576 7.311293 1.414652 6.597335 5.432378 7.757399 0.000000 5.791313 4.767773 5.691410 5.733592 2.855981 5.766909 5.496233 6.654878 2.449919 6.997884 5.993163 2.450172 6.655832 7.641962 1.414381 7.942280 7.072606 1.413388 6.884513 7.796799 7.830093 0.000000 5.361540 3.017319 2.186064 3.950541 2.962380 4.731093 1.097213 3.990884 3.104700 3.440264 5.194908 3.790629 2.172176 5.231009 4.012165 3.920006 6.200289 4.564233 5.867180 3.438493 6.217863 4.663557 0.000000 6.055443 3.017563 2.798472 2.183408 4.319982 4.435996 3.142167 1.096628 5.348400 3.366212 3.439113 4.777309 3.922372 2.173276 6.514371 4.105769 3.920305 6.054295 4.845214 4.347381 3.439394 6.821645 3.400388 0.000000 3.220116 3.019810 3.161859 4.819736 2.187778 3.685527 3.276731 5.663426 1.096297 4.126376 5.654142 3.439740 4.291266 7.015409 2.168551 4.969940 7.007655 3.918087 5.035842 5.042805 7.601839 3.436569 3.098232 5.468803 0.000000 3.636806 3.033105 2.184804 3.957537 4.714916 2.868314 3.439997 4.184122 5.116666 1.097123 5.068163 5.918806 3.920438 5.398103 6.520627 2.172421 6.109342 7.169426 3.330618 3.438994 6.252648 7.430068 4.354026 3.762388 4.562691 0.000000 4.970472 3.046245 4.845107 2.189490 3.565848 3.269234 5.741117 3.441429 4.894960 5.614315 1.097639 3.329854 7.077943 3.919178 5.776379 6.975540 2.169581 4.526841 3.201214 7.615544 3.437330 5.627257 5.598040 4.355350 5.456281 5.363013 0.000000 5.475705 3.045278 4.581555 2.852801 2.186524 4.283655 4.857040 3.828569 3.440284 5.835880 2.743226 1.096188 6.238202 4.529553 3.917689 7.028517 3.657816 2.168897 4.966421 7.202194 4.461308 3.435892 4.239698 4.420656 4.356111 6.052565 2.617247 0.000000 6.867011 5.078764 3.456955 5.937177 5.370200 6.496671 2.177628 5.561729 5.210740 3.919390 7.314275 6.280534 1.096005 6.671648 6.002647 3.440696 8.192285 6.952496 7.553649 2.180782 7.914996 6.833804 2.495254 4.609278 4.816970 5.016433 7.845498 6.710689 0.000000 8.131627 5.083459 5.278402 3.456882 6.214070 6.271105 5.560999 2.177503 7.442776 5.708767 3.917647 6.200882 6.213912 1.095997 8.465482 6.348562 3.439997 7.396370 6.271066 6.582487 2.180047 8.449815 5.635061 2.496132 7.755614 5.891600 5.015168 5.463788 6.726095 0.000000 5.191707 5.079436 5.459909 6.581382 3.457006 5.815464 5.188329 7.458375 2.175314 6.554684 7.149165 3.917678 6.083475 8.671808 1.095942 7.284205 8.406893 3.439226 7.097611 7.079788 9.098509 2.181190 4.584097 7.367771 2.488993 7.044910 6.804122 5.013606 6.238661 9.423202 0.000000 5.622415 5.088297 3.455995 5.944477 6.501144 5.296861 3.918859 5.706027 6.605996 2.177339 7.227532 7.751197 3.440538 6.808458 7.897885 1.095986 8.127443 8.880069 5.809860 2.180812 7.947119 8.948939 5.015962 4.886608 5.862320 2.495620 7.681420 7.980176 4.348863 6.948140 8.212338 0.000000 7.357387 5.097641 6.591389 3.459394 5.712467 5.506603 7.343974 3.919764 7.120159 7.260690 2.177140 5.166616 8.557197 3.440197 7.907958 8.486587 1.096039 6.206225 5.109169 9.073261 2.181508 7.515702 7.173073 5.016339 7.742652 7.019278 2.490928 4.141527 9.242984 4.348697 8.985358 9.127823 0.000000 6.819627 5.095288 6.388270 5.316288 3.456844 6.209895 6.307983 6.186442 3.917944 7.745265 5.168188 2.177219 7.584688 6.825461 3.439392 8.817858 5.917468 1.096067 7.046957 8.750562 6.707275 2.180242 5.423717 6.631522 5.014124 8.088966 4.837609 2.489697 7.796083 7.655208 4.348382 9.835911 6.165309 0.000000 3.002177 3.964041 4.990460 4.469192 5.214221 2.159655 6.378307 5.497576 5.862489 4.808710 4.473938 5.980012 7.376193 6.353287 7.046515 6.067297 5.489153 7.146753 1.095881 7.246293 6.353218 7.619525 6.829095 5.884788 5.690495 3.914115 4.052438 5.914388 8.415324 7.247284 7.699724 6.287326 5.859009 7.864073 0.000000 3.918376 3.110148 4.309029 2.881756 4.617778 2.119671 5.636440 3.813235 5.635290 4.351642 2.829351 5.173647 6.713844 4.523463 6.869618 5.676478 3.729759 6.497660 1.097530 6.733371 4.492243 7.244192 6.005183 4.372943 5.674457 3.629266 2.731695 4.834362 7.713032 5.437826 7.704814 6.053516 4.233670 7.108716 1.874205 0.000000 6.979141 5.857410 3.949398 6.727965 6.761483 6.721827 3.443751 6.275119 6.653001 3.443765 8.143554 7.903605 2.181512 7.359065 7.700015 2.181441 9.007436 8.804716 7.542214 1.096147 8.665263 8.718888 4.342925 5.243919 5.972667 4.343149 8.694626 8.250533 2.514631 7.323479 7.888960 2.514181 10.080314 9.728403 8.211866 7.743081 0.000000 8.664217 5.866119 6.768481 3.952385 6.763913 6.693400 7.287019 3.444828 8.162870 7.309784 3.443487 6.364963 8.227211 2.181335 9.051058 8.248937 2.181757 7.468585 6.385283 8.671891 1.096043 8.749734 7.200006 4.343930 8.682254 7.239947 4.340861 5.362110 8.802821 2.514195 10.112498 8.840768 2.515257 7.466037 7.246988 5.391536 9.531914 0.000000 6.719856 5.863894 6.738883 6.784603 3.952111 6.817964 6.451493 7.678888 3.443759 8.042762 6.976297 3.444391 7.534339 8.611119 2.182008 8.936055 7.990283 2.181283 7.920577 8.714419 8.754190 1.096130 5.573478 7.846528 4.340204 8.496706 6.577964 4.339789 7.608838 9.397816 2.515645 9.946495 8.364938 2.514737 8.615786 8.292445 9.590943 9.628936 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2099708 0.1819634 0.1606969</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= 253 253 253 254 255 MxSgAt= 39 MxSgA2= 39.</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 14365 NPrTT= 71750 LenC2= 12973 LenP2D= 40687.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 263 RedAO= T EigKep= 9.33D-04 NBF= 263</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 263 1.00D-06 EigRej= -1.00D+00 NBFU= 263</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= 252 253 253 253 253 MxSgAt= 39 MxSgA2= 39.</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">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.56632098968</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.69370465571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.127383666033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.90888354034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.215178884626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.90886910020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000014440140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.94022342117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031354320971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.94088481894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000661397772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.94094644217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061623226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.94096407473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017632562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.94096487821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000803476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.94096490989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.94096493069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.94096493162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.94096493162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.94096493166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</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">-1073.94096493</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">1.060990441199e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.005380585493e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.120428331426e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=612046717.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      229291 IEndB=      229291 NGot=   939524096 MDV=   336677120</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   336677120 LenY=   336607510</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=  34716 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">3.60206541e-01 4.81582862e-01 5.40670410e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">35 14 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 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">-0.008483466 -0.010077837 -0.008969603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001152913 0.004521722 0.000493574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004427048 -0.003405016 -0.003058412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003228334 -0.004645617 -0.002694577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002512025 0.002280338 -0.000286520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006870489 -0.008850238 0.009957591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004041274 -0.003402308 0.006936494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007692217 0.003583072 0.006475095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009440683 -0.004042998 -0.001992110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002218313 0.004746933 -0.007919665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006111498 -0.003865162 -0.005279463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008458586 0.005152289 0.001549774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000600211 -0.002970409 0.009191560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004300589 0.005421454 0.006583635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006335309 -0.006488514 -0.001423948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005975755 0.004463017 -0.005866360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009007802 0.000587866 -0.003824651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008364242 -0.000052323 0.002885336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013045083 0.021006110 -0.020450084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009030196 0.001290156 0.004987426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007105457 0.007343430 0.002507528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003745091 -0.009508955 0.002304608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002278885 -0.001450625 0.000096026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001865410 -0.001251431 -0.000431419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000390118 0.001036586 0.000366331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001488687 0.000462126 -0.001928500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000104234 -0.002005913 -0.002055195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000255456 0.002582680 0.000380864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000641835 -0.001693689 0.005225731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001623590 0.003573767 0.003556452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003386820 -0.004192036 -0.000477603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004046549 0.002343221 -0.002780823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005037285 0.000111096 -0.002244609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005289081 -0.000472571 0.002031679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004326042 -0.004084142 -0.008042622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002760596 0.002317724 0.009067197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004701464 0.000626000 0.002282898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003198013 0.003797752 0.001448076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001798184 -0.004787557 0.001398290</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.021006110</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005506340</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.95152171975</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.95155108117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029361415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.95155079597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000285200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.95155127137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000475398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.95155129791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.95155130201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.95155130212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.95155130213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.95155130214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1073.95155130</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.059856675157e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.947294877663e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.091978142496e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=612046717.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      229291 IEndB=      229291 NGot=   939524096 MDV=   336677120</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   336677120 LenY=   336607510</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=  34716 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="263">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263</array>
                     <array dataType="xsd:string" dictRef="x:label" size="263">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="263">-65.459806 -9.948948 -9.914352 -9.913797 -9.913444 -9.913095 -9.911968 -9.911331 -9.910750 -9.908877 -9.908686 -9.908559 -9.908522 -9.908218 -9.906940 -9.906826 -9.906390 -9.906005 -9.905695 -9.902737 -9.902205 -5.080799 -3.491860 -3.490866 -3.490661 -0.778685 -0.774222 -0.771544 -0.754284 -0.686554 -0.679796 -0.676049 -0.674058 -0.673347 -0.671209 -0.669113 -0.561954 -0.549173 -0.545048 -0.542215 -0.537473 -0.534894 -0.512004 -0.478997 -0.464593 -0.461107 -0.434905 -0.413836 -0.406892 -0.403249 -0.401085 -0.399499 -0.398149 -0.393582 -0.377941 -0.374828 -0.373090 -0.368133 -0.354570 -0.353421 -0.329028 -0.326581 -0.325002 -0.321724 -0.305112 -0.301953 -0.299311 -0.295857 -0.287504 -0.270615 -0.265659 -0.244541 -0.232969 -0.231265 -0.230434 -0.227737 -0.226096 -0.224369 -0.221455 -0.063084 -0.057622 -0.050675 -0.046604 -0.041009 -0.039974 -0.038971 -0.034964 0.045358 0.049210 0.054673 0.064780 0.069456 0.071682 0.077947 0.093095 0.101610 0.110316 0.111298 0.117110 0.124985 0.129292 0.132419 0.134236 0.135918 0.137226 0.143721 0.146053 0.146594 0.157222 0.161995 0.169097 0.172147 0.182186 0.191456 0.204716 0.215522 0.217828 0.225198 0.233030 0.235585 0.239249 0.247281 0.253757 0.260056 0.262481 0.264597 0.270860 0.272558 0.281914 0.290544 0.294171 0.297669 0.308806 0.315390 0.318982 0.325991 0.330856 0.341810 0.347424 0.350010 0.356872 0.361761 0.363455 0.365358 0.367845 0.370992 0.373383 0.376871 0.380531 0.386215 0.394068 0.398053 0.399184 0.403215 0.405425 0.414896 0.419233 0.421982 0.424385 0.427609 0.436893 0.441257 0.444061 0.448297 0.454858 0.458016 0.471068 0.478550 0.488250 0.496285 0.504602 0.510446 0.517253 0.526966 0.530667 0.548640 0.553376 0.557853 0.564098 0.579335 0.599952 0.609596 0.614525 0.619388 0.621714 0.628331 0.634172 0.643083 0.654575 0.665518 0.671522 0.681211 0.702796 0.723176 0.729906 0.732157 0.739036 0.775337 0.779202 0.826084 0.838183 0.868162 0.884654 0.899623 0.909517 0.912867 0.919274 0.930839 0.940070 0.945539 0.960678 0.978286 0.998497 1.003081 1.018790 1.022289 1.036202 1.048030 1.064241 1.090878 1.128933 1.131383 1.132478 1.160598 1.175855 1.197045 1.199997 1.232392 1.264262 1.282897 1.298331 1.349963 1.361403 1.368532 1.493638 1.501579 1.518296 5.086221 5.167089 5.199348 5.695622 7.530637 22.342492 22.345535 22.364206 22.435725 22.541824 22.546513 22.554550 22.557229 22.564502 22.576290 22.650616 22.656267 22.661329 22.671689 22.677286 22.680865 22.686106 22.775264 22.782314 22.784656 143.086916</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="263">92.155104 15.957410 15.955952 15.954629 15.955298 15.955796 15.955728 15.955124 15.956023 15.954863 15.956010 15.955661 15.955314 15.955533 15.955047 15.955020 15.955656 15.954977 15.955415 15.955003 15.955142 13.056262 12.091454 12.090427 12.091447 1.470806 1.479722 1.485809 0.868164 1.467280 1.586222 1.554985 1.604131 1.482857 1.611068 1.628355 1.490028 1.442449 1.449831 1.465247 1.494880 1.499359 1.378853 1.091735 0.980918 0.976320 1.283138 1.131388 1.327762 1.352358 1.323077 1.337756 1.349280 1.269877 1.185819 1.188069 1.185641 1.213837 1.267507 1.266836 0.981555 0.988704 1.025381 1.229961 1.352227 1.315859 1.346076 1.010974 1.258496 1.519426 1.412778 0.878703 1.126280 1.145302 1.123074 1.142199 1.129040 1.131158 1.025486 1.311133 1.318373 1.376720 1.344543 1.393791 1.368803 1.394563 1.402494 0.517686 0.592790 0.550714 1.090433 1.392066 1.389546 1.399993 1.494135 1.312069 1.528026 1.222980 1.281458 1.288988 1.143277 1.189285 1.257862 1.343220 1.155535 1.253037 1.659892 1.244103 1.303766 1.307072 1.353246 1.370342 1.024828 1.195912 0.934396 0.937166 0.935418 0.917109 1.041418 1.036776 1.367526 1.226665 1.261980 1.502190 1.328701 1.382840 1.303888 1.327174 1.311967 1.376097 1.306138 1.376380 1.296685 1.346483 1.605510 1.363881 1.537552 1.399744 1.398502 1.487678 1.671582 1.623220 1.645337 1.626451 1.748660 1.678775 1.692058 1.674270 1.844614 1.619079 1.590935 1.441629 1.605971 1.540630 1.529338 1.619585 2.106029 1.735289 2.127275 2.165340 2.331453 2.450262 2.133796 2.182996 2.172224 1.823800 1.930277 1.792165 1.917052 1.762834 2.020434 1.704318 2.053115 1.778238 2.464720 1.816871 1.895840 1.914729 1.714916 2.239771 2.327210 2.237772 2.714392 2.809452 2.479590 2.720617 1.979256 2.063698 1.992483 1.995960 1.968734 2.151201 2.551152 2.298555 2.578529 2.446379 2.774180 2.308687 2.526707 2.289844 2.552394 2.649134 2.732198 3.001619 2.954896 2.910181 2.728870 2.950985 2.927496 2.925738 2.980889 2.969792 2.996301 2.969503 3.019930 2.991403 2.949650 3.007977 3.030388 2.808765 2.631678 2.606756 2.638045 2.593976 2.632323 2.631594 2.590846 2.666762 2.696475 2.674434 2.752690 2.728083 2.731494 2.824017 2.916172 2.909283 2.906532 9.722048 9.741192 9.764372 22.066287 3.611790 57.405752 57.405753 57.404452 57.391029 57.406909 57.406939 57.406321 57.406273 57.406062 57.404185 57.392756 57.393581 57.394854 57.397850 57.396113 57.396247 57.396230 57.380980 57.381174 57.381832 370.006650</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.059856675157D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4412.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-18T20:46:44.000+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="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">Br Si C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">0.004330 1.501096 -0.190724 -0.203923 -0.154707 -0.447557 -0.308335 -0.304510 -0.298255 -0.302576 -0.362640 -0.319013 -0.254134 -0.245685 -0.258512 -0.243300 -0.264039 -0.250204 -0.543130 -0.237610 -0.233318 -0.235273 0.250624 0.258572 0.256922 0.253504 0.271227 0.256808 0.234190 0.234019 0.234144 0.233185 0.236092 0.231567 0.241492 0.257934 0.233415 0.235110 0.233210</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="74">-9.91309 -9.91197 -9.91133 -9.91075 -9.90888 -9.90869 -9.90856 -9.90852 -9.90822 -9.90694 -9.90683 -9.90639 -9.90601 -9.90570 -9.90274 -9.90221 -5.08080 -3.49186 -3.49087 -3.49066 -0.77868 -0.77422 -0.77154 -0.75428 -0.68655 -0.67980 -0.67605 -0.67406 -0.67335 -0.67121 -0.66911 -0.56195 -0.54917 -0.54505 -0.54221 -0.53747 -0.53489 -0.51200 -0.47900 -0.46459 -0.46111 -0.43491 -0.41384 -0.40689 -0.40325 -0.40108 -0.39950 -0.39815 -0.39358 -0.37794 -0.37483 -0.37309 -0.36813 -0.35457 -0.35342 -0.32903 -0.32658 -0.32500 -0.32172 -0.30511 -0.30195 -0.29931 -0.29586 -0.28750 -0.27062 -0.26566 -0.24454 -0.23297 -0.23127 -0.23043 -0.22774 -0.22610 -0.22437 -0.22146</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="184">-0.06308 -0.05762 -0.05067 -0.04660 -0.04101 -0.03997 -0.03897 -0.03496 0.04536 0.04921 0.05467 0.06478 0.06946 0.07168 0.07795 0.09310 0.10161 0.11032 0.11130 0.11711 0.12498 0.12929 0.13242 0.13424 0.13592 0.13723 0.14372 0.14605 0.14659 0.15722 0.16199 0.16910 0.17215 0.18219 0.19146 0.20472 0.21552 0.21783 0.22520 0.23303 0.23558 0.23925 0.24728 0.25376 0.26006 0.26248 0.26460 0.27086 0.27256 0.28191 0.29054 0.29417 0.29767 0.30881 0.31539 0.31898 0.32599 0.33086 0.34181 0.34742 0.35001 0.35687 0.36176 0.36346 0.36536 0.36784 0.37099 0.37338 0.37687 0.38053 0.38622 0.39407 0.39805 0.39918 0.40322 0.40543 0.41490 0.41923 0.42198 0.42439 0.42761 0.43689 0.44126 0.44406 0.44830 0.45486 0.45802 0.47107 0.47855 0.48825 0.49629 0.50460 0.51045 0.51725 0.52697 0.53067 0.54864 0.55338 0.55785 0.56410 0.57934 0.59995 0.60960 0.61452 0.61939 0.62171 0.62833 0.63417 0.64308 0.65457 0.66552 0.67152 0.68121 0.70280 0.72318 0.72991 0.73216 0.73904 0.77534 0.77920 0.82608 0.83818 0.86816 0.88465 0.89962 0.90952 0.91287 0.91927 0.93084 0.94007 0.94554 0.96068 0.97829 0.99850 1.00308 1.01879 1.02229 1.03620 1.04803 1.06424 1.09088 1.12893 1.13138 1.13248 1.16060 1.17586 1.19704 1.20000 1.23239 1.26426 1.28290 1.29833 1.34996 1.36140 1.36853 1.49364 1.50158 1.51830 5.08622 5.16709 5.19935 5.69562 7.53064 22.34249 22.34554 22.36421 22.43573 22.54182 22.54651 22.55455 22.55723 22.56450 22.57629 22.65062 22.65627 22.66133 22.67169 22.67729 22.68087 22.68611 22.77526 22.78231 22.78466 143.08692</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="263">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="263">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|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="263">-65.45981 -9.94895 -9.91435 -9.91380 -9.91344 -9.91309 -9.91197 -9.91133 -9.91075 -9.90888 -9.90869 -9.90856 -9.90852 -9.90822 -9.90694 -9.90683 -9.90639 -9.90601 -9.90570 -9.90274 -9.90221 -5.08080 -3.49186 -3.49087 -3.49066 -0.77868 -0.77422 -0.77154 -0.75428 -0.68655 -0.67980 -0.67605 -0.67406 -0.67335 -0.67121 -0.66911 -0.56195 -0.54917 -0.54505 -0.54221 -0.53747 -0.53489 -0.51200 -0.47900 -0.46459 -0.46111 -0.43491 -0.41384 -0.40689 -0.40325 -0.40108 -0.39950 -0.39815 -0.39358 -0.37794 -0.37483 -0.37309 -0.36813 -0.35457 -0.35342 -0.32903 -0.32658 -0.32500 -0.32172 -0.30511 -0.30195 -0.29931 -0.29586 -0.28750 -0.27062 -0.26566 -0.24454 -0.23297 -0.23127 -0.23043 -0.22774 -0.22610 -0.22437 -0.22146 -0.06308 -0.05762 -0.05067 -0.04660 -0.04101 -0.03997 -0.03897 -0.03496 0.04536 0.04921 0.05467 0.06478 0.06946 0.07168 0.07795 0.09310 0.10161 0.11032 0.11130 0.11711 0.12498 0.12929 0.13242 0.13424 0.13592 0.13723 0.14372 0.14605 0.14659 0.15722 0.16199 0.16910 0.17215 0.18219 0.19146 0.20472 0.21552 0.21783 0.22520 0.23303 0.23558 0.23925 0.24728 0.25376 0.26006 0.26248 0.26460 0.27086 0.27256 0.28191 0.29054 0.29417 0.29767 0.30881 0.31539 0.31898 0.32599 0.33086 0.34181 0.34742 0.35001 0.35687 0.36176 0.36346 0.36536 0.36784 0.37099 0.37338 0.37687 0.38053 0.38622 0.39407 0.39805 0.39918 0.40322 0.40543 0.41490 0.41923 0.42198 0.42439 0.42761 0.43689 0.44126 0.44406 0.44830 0.45486 0.45802 0.47107 0.47855 0.48825 0.49629 0.50460 0.51045 0.51725 0.52697 0.53067 0.54864 0.55338 0.55785 0.56410 0.57934 0.59995 0.60960 0.61452 0.61939 0.62171 0.62833 0.63417 0.64308 0.65457 0.66552 0.67152 0.68121 0.70280 0.72318 0.72991 0.73216 0.73904 0.77534 0.77920 0.82608 0.83818 0.86816 0.88465 0.89962 0.90952 0.91287 0.91927 0.93084 0.94007 0.94554 0.96068 0.97829 0.99850 1.00308 1.01879 1.02229 1.03620 1.04803 1.06424 1.09088 1.12893 1.13138 1.13248 1.16060 1.17586 1.19704 1.20000 1.23239 1.26426 1.28290 1.29833 1.34996 1.36140 1.36853 1.49364 1.50158 1.51830 5.08622 5.16709 5.19935 5.69562 7.53064 22.34249 22.34554 22.36421 22.43573 22.54182 22.54651 22.55455 22.55723 22.56450 22.57629 22.65062 22.65627 22.66133 22.67169 22.67729 22.68087 22.68611 22.77526 22.78231 22.78466 143.08692</array>
                        <matrix cols="263"
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                           <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">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  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="263">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="263">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="263">1.21480 0.78160 1.24281 1.13502 1.27844 0.46346 0.35794 0.46814 0.02061 0.02166 0.02841 0.74954 1.22055 0.89678 1.08284 0.82526 0.21623 1.97501 1.97510 1.97261 0.00935 0.00929 0.01091 0.46475 0.46633 0.42905 0.07283 0.07857 0.08284 1.17439 0.81398 0.72931 0.64286 0.91421 0.80313 0.88024 0.09828 0.13990 -0.00262 1.17440 0.81396 0.72850 0.64451 0.89382 0.86874 0.83091 0.00351 0.14141 0.10483 1.17439 0.81398 0.72819 0.64522 0.89553 0.92463 0.77635 -0.05598 0.05137 0.21664 1.17474 0.81382 0.74308 0.75989 0.76061 0.78520 0.92001 0.22282 0.08364 0.16579 1.17442 0.81399 0.75359 0.56160 0.90489 0.80958 0.88602 0.08089 0.22567 0.09771 1.17443 0.81400 0.75619 0.55514 0.91993 0.84578 0.83099 0.20296 0.05044 0.15209 1.17442 0.81398 0.75550 0.56144 0.93061 0.90630 0.76264 0.21727 -0.04549 0.22614 1.17442 0.81400 0.75516 0.55734 0.88983 0.79987 0.90898 -0.01478 0.19485 0.21000 1.17441 0.81398 0.75211 0.56410 0.89082 0.86400 0.84847 0.04126 0.14972 0.24643 1.17442 0.81401 0.75501 0.56006 0.90564 0.93144 0.76292 0.10126 0.10233 0.20218 1.17442 0.81412 0.75441 0.52954 0.89265 0.80747 0.90313 0.01321 0.18005 0.17517 1.17442 0.81412 0.75504 0.52745 0.89150 0.86457 0.84541 0.00585 0.15731 0.19816 1.17441 0.81412 0.75445 0.53038 0.90626 0.92691 0.77138 0.03133 0.12650 0.21395 1.17442 0.81412 0.75496 0.52732 0.90491 0.81076 0.88699 0.10846 0.20994 0.04260 1.17442 0.81411 0.75380 0.53356 0.91174 0.85372 0.83783 0.18062 0.07092 0.12111 1.17442 0.81413 0.75455 0.52545 0.91944 0.90859 0.77561 0.15821 -0.02511 0.23494 1.17445 0.81416 0.75678 0.61943 0.78802 0.87999 0.94091 0.22866 0.16798 0.15353 1.17443 0.81415 0.75641 0.54141 0.91203 0.79965 0.88605 0.14164 0.15749 0.05008 1.17443 0.81414 0.75638 0.54184 0.90055 0.86537 0.83215 0.06679 0.16099 0.11768 1.17443 0.81415 0.75656 0.54078 0.90102 0.92975 0.76716 0.01253 0.11215 0.22323 0.51577 0.23436 0.51509 0.22988 0.51608 0.23040 0.51575 0.23957 0.51740 0.22264 0.51709 0.23030 0.51601 0.25414 0.51571 0.25448 0.51608 0.25358 0.51589 0.25529 0.51602 0.25239 0.51606 0.25676 0.50796 0.24879 0.50691 0.23967 0.51587 0.25467 0.51578 0.25310 0.51597 0.25472</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="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">Br Si C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.012884 1.462161 -0.193681 -0.204595 -0.170323 -0.429580 -0.308366 -0.301958 -0.302811 -0.289672 -0.345295 -0.309263 -0.244166 -0.233831 -0.249690 -0.234497 -0.251823 -0.240214 -0.523921 -0.233343 -0.230337 -0.231768 0.249877 0.255032 0.253517 0.244686 0.259965 0.252616 0.229844 0.229813 0.230341 0.228826 0.231583 0.227180 0.243251 0.253429 0.229458 0.231128 0.229309</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">3.35135853e-01 5.64607550e-01 6.50961272e-01</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">0.8518 1.4351 1.6546</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3500</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-131.4023 -134.4995 -145.3503</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.6380 -4.1196 -5.4106</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.6817 2.5845 -8.2663 0.6380 -4.1196 -5.4106</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">66.2003 -1.1287 108.9152 43.6280 36.9272 52.1622 14.9602 36.3549 57.4958 -1.4212</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3733.6513 -3737.8632 -2388.8144 -142.1280 -120.2957 -30.9959 -112.5852 -97.3715 -193.4673 -1235.8911 -1056.2862 -1072.3277 -76.7311 80.8240 -8.3197</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">-1073.9515513</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.898E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.867E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.2242217,1.921542,-6.1457637,0.4743494,-3.0628162,-4.0226815</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H17Br1Si1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3351359 0.5646075 0.6509613</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-1.32920501"
                        y3="-1.32219879"
                        z3="-3.30585269">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000001013 -0.000010927 0.000012222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000023140 0.000019573 0.000002092</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000001441 -0.000027025 0.000005254</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000051119 -0.000016792 -0.000044473</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000010061 -0.000028226 0.000013913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000004854 0.000021422 0.000034797</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000007684 0.000001173 0.000006943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000018363 0.000004163 0.000027171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000008110 0.000010171 0.000009734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000006525 -0.000003227 0.000000917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000020084 0.000013924 0.000015909</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000017384 0.000003848 -0.000031740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000007280 -0.000006491 -0.000004212</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000010799 -0.000006980 -0.000001511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000013230 0.000000541 -0.000003134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000071 -0.000005919 0.000007816</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000006923 0.000014471 0.000011256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000878 0.000007727 -0.000000277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000038232 0.000093498 -0.000093352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000006922 -0.000011284 -0.000003378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000004567 -0.000005515 -0.000010064</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000748 0.000009309 -0.000006944</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002677 -0.000001765 -0.000003182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000663 -0.000000848 -0.000001351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000003660 0.000001521 -0.000009824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001206 -0.000004369 0.000005078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000004752 0.000007709 -0.000002273</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000507 0.000001688 -0.000001228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001170 -0.000005807 0.000000041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002231 -0.000000211 0.000001539</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000010218 0.000000214 -0.000003956</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000002872 -0.000009679 0.000007368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000007023 0.000007376 0.000000205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000003578 0.000002169 -0.000006554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000021240 -0.000046031 0.000020657</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000013494 -0.000025750 0.000046158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000001713 -0.000008731 0.000005069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000005958 0.000002348 0.000002967</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000008920 0.000002730 -0.000009653</array>
                     </property>
                  </atom>
                  <atom elementType="Si"
                        id="a2"
                        x3="-0.10980807"
                        y3="0.0222536"
                        z3="-0.54299856"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.83061526"
                        y3="0.27580787"
                        z3="0.2435761"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.08106384"
                        y3="1.42349633"
                        z3="-0.01239527"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.58886957"
                        y3="-1.68146206"
                        z3="-0.0287545"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.31042677"
                        y3="0.16480908"
                        z3="-2.44868025"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.12681428"
                        y3="-0.27202786"
                        z3="1.52240863"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.69866836"
                        y3="2.35374105"
                        z3="0.99255161"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.23246836"
                        y3="-2.84320243"
                        z3="-0.08402744"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.8268382"
                        y3="1.05858814"
                        z3="-0.40132768"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.37626733"
                        y3="1.55455695"
                        z3="-0.59043608"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.92482249"
                        y3="-1.8267502"
                        z3="0.43555723"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.37875403"
                        y3="-0.04434048"
                        z3="2.13845796"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.57976086"
                        y3="3.37845007"
                        z3="1.40975873"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.26840571"
                        y3="-4.10710998"
                        z3="0.29935147"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.08073853"
                        y3="1.28648023"
                        z3="0.21017235"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.25903276"
                        y3="2.57791446"
                        z3="-0.17697191"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.42868958"
                        y3="-3.09040295"
                        z3="0.82167411"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.12068447"
                        y3="1.16977098"
                        z3="-3.2474022"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.35897541"
                        y3="0.73631583"
                        z3="1.48308699"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.86244374"
                        y3="3.49265557"
                        z3="0.82662427"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.602562"
                        y3="-4.23504525"
                        z3="0.75116254"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.37995219"
                        y3="-0.88874986"
                        z3="2.03789638"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.29499854"
                        y3="2.27993313"
                        z3="1.45055959"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.27075331"
                        y3="-2.76305193"
                        z3="-0.426674"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.62755429"
                        y3="1.48483711"
                        z3="-1.39242677"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.69871061"
                        y3="0.85832289"
                        z3="-1.37535671"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.57603269"
                        y3="-0.94847353"
                        z3="0.51419904"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.58858298"
                        y3="-0.47671598"
                        z3="3.12347104"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.26421218"
                        y3="4.08522849"
                        z3="2.18571128"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.38116128"
                        y3="-4.98819044"
                        z3="0.24598375"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.83799643"
                        y3="1.88743724"
                        z3="-0.30615794"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.25106526"
                        y3="2.66046339"
                        z3="-0.63562176"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.46110933"
                        y3="-3.17854725"
                        z3="1.17902962"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.05548361"
                        y3="1.19662791"
                        z3="-4.32869737"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.67444776"
                        y3="2.00767495"
                        z3="-2.8048703"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.33162186"
                        y3="0.91092515"
                        z3="1.95743721"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.54563114"
                        y3="4.28694885"
                        z3="1.14859385"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.99177071"
                        y3="-5.2152703"
                        z3="1.04978569"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">348.20349999999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H17BrSi/c1-17(21)22(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,21,22,13,16,14,17,15,18,7,10,8,11,9,12,6,3,4,5,1,2/E:(2,3,4)(5,6,7,8,9,10)(11,12,13,14,15,16)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:39BrSiC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s2;s3;s4;s5;s3;s4;s5;s7;s8;s9;s10;s11;s12;s6;s13s16;s14s17;s15s18;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s22;/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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000298725</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Apr-2018</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">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H17BrSi)]</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="Br"
                        id="a1"
                        x3="-1.32921"
                        y3="-1.3222"
                        z3="-3.30585"/>
                  <atom elementType="Si"
                        id="a2"
                        x3="-0.10981"
                        y3="0.02225"
                        z3="-0.5430"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.83062"
                        y3="0.27581"
                        z3="0.24358"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.08106"
                        y3="1.4235"
                        z3="-0.0124"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.58887"
                        y3="-1.68146"
                        z3="-0.02876"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.31043"
                        y3="0.16481"
                        z3="-2.44868"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.12681"
                        y3="-0.27203"
                        z3="1.52241"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.69867"
                        y3="2.35374"
                        z3="0.99255"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.23247"
                        y3="-2.8432"
                        z3="-0.08403"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.82684"
                        y3="1.05859"
                        z3="-0.40133"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.37627"
                        y3="1.55456"
                        z3="-0.59044"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.92482"
                        y3="-1.82675"
                        z3="0.43556"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.37875"
                        y3="-0.04434"
                        z3="2.13846"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.57976"
                        y3="3.37845"
                        z3="1.40976"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.26841"
                        y3="-4.10711"
                        z3="0.29935"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.08074"
                        y3="1.28648"
                        z3="0.21017"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.25903"
                        y3="2.57791"
                        z3="-0.17697"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.42869"
                        y3="-3.0904"
                        z3="0.82167"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.12068"
                        y3="1.16977"
                        z3="-3.2474"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.35898"
                        y3="0.73632"
                        z3="1.48309"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.86244"
                        y3="3.49266"
                        z3="0.82662"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.60256"
                        y3="-4.23505"
                        z3="0.75116"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.37995"
                        y3="-0.88875"
                        z3="2.0379"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.2950"
                        y3="2.27993"
                        z3="1.45056"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.27075"
                        y3="-2.76305"
                        z3="-0.42667"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.62755"
                        y3="1.48484"
                        z3="-1.39243"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.69871"
                        y3="0.85832"
                        z3="-1.37536"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.57603"
                        y3="-0.94847"
                        z3="0.5142"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.58858"
                        y3="-0.47672"
                        z3="3.12347"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.26421"
                        y3="4.08523"
                        z3="2.18571"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.38116"
                        y3="-4.98819"
                        z3="0.24598"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.8380"
                        y3="1.88744"
                        z3="-0.30616"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.25107"
                        y3="2.66046"
                        z3="-0.63562"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.46111"
                        y3="-3.17855"
                        z3="1.17903"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.05548"
                        y3="1.19663"
                        z3="-4.3287"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.67445"
                        y3="2.00767"
                        z3="-2.80487"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.33162"
                        y3="0.91093"
                        z3="1.95744"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.54563"
                        y3="4.28695"
                        z3="1.14859"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.99177"
                        y3="-5.21527"
                        z3="1.04979"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
               </bondArray>
               <formula concise="C20H17BrSi"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">348.20349999999974</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/C20H17BrSi/c1-17(21)22(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,21,22,13,16,14,17,15,18,7,10,8,11,9,12,6,3,4,5,1,2/E:(2,3,4)(5,6,7,8,9,10)(11,12,13,14,15,16)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:39BrSiC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s2;s3;s4;s5;s3;s4;s5;s7;s8;s9;s10;s11;s12;s6;s13s16;s14s17;s15s18;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s22;/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-11670.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=000298725-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000298725</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">79 28 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 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="39">78.9183361 27.9769284 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000152 0.000051 0.073452 0.027660</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">-1.421415e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1721.5085157755</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">263</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">603</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">263</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">79</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">79</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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="Br"
                                 id="a1"
                                 x3="-1.329205"
                                 y3="-1.322199"
                                 z3="-3.305853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Si"
                                 id="a2"
                                 x3="-0.109808"
                                 y3="0.022254"
                                 z3="-0.542999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.830615"
                                 y3="0.275808"
                                 z3="0.243576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.081064"
                                 y3="1.423496"
                                 z3="-0.012395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.58887"
                                 y3="-1.681462"
                                 z3="-0.028755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.310427"
                                 y3="0.164809"
                                 z3="-2.44868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.126814"
                                 y3="-0.272028"
                                 z3="1.522409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.698668"
                                 y3="2.353741"
                                 z3="0.992552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.232468"
                                 y3="-2.843202"
                                 z3="-0.084027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.826838"
                                 y3="1.058588"
                                 z3="-0.401328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.376267"
                                 y3="1.554557"
                                 z3="-0.590436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.924822"
                                 y3="-1.82675"
                                 z3="0.435557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.378754"
                                 y3="-0.04434"
                                 z3="2.138458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.579761"
                                 y3="3.37845"
                                 z3="1.409759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.268406"
                                 y3="-4.10711"
                                 z3="0.299351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.080739"
                                 y3="1.28648"
                                 z3="0.210172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.259033"
                                 y3="2.577914"
                                 z3="-0.176972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.42869"
                                 y3="-3.090403"
                                 z3="0.821674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.120684"
                                 y3="1.169771"
                                 z3="-3.247402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.358975"
                                 y3="0.736316"
                                 z3="1.483087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.862444"
                                 y3="3.492656"
                                 z3="0.826624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.602562"
                                 y3="-4.235045"
                                 z3="0.751163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.379952"
                                 y3="-0.88875"
                                 z3="2.037896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.294999"
                                 y3="2.279933"
                                 z3="1.45056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.270753"
                                 y3="-2.763052"
                                 z3="-0.426674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.627554"
                                 y3="1.484837"
                                 z3="-1.392427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.698711"
                                 y3="0.858323"
                                 z3="-1.375357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.576033"
                                 y3="-0.948474"
                                 z3="0.514199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.588583"
                                 y3="-0.476716"
                                 z3="3.123471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.264212"
                                 y3="4.085228"
                                 z3="2.185711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.381161"
                                 y3="-4.98819"
                                 z3="0.245984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.837996"
                                 y3="1.887437"
                                 z3="-0.306158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.251065"
                                 y3="2.660463"
                                 z3="-0.635622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.461109"
                                 y3="-3.178547"
                                 z3="1.17903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.055484"
                                 y3="1.196628"
                                 z3="-4.328697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.674448"
                                 y3="2.007675"
                                 z3="-2.80487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.331622"
                                 y3="0.910925"
                                 z3="1.957437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.545631"
                                 y3="4.286949"
                                 z3="1.148594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.991771"
                                 y3="-5.21527"
                                 z3="1.049786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                        </bondArray>
                        <formula concise="C20H17BrSi"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">348.20349999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H17BrSi/c1-17(21)22(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,21,22,13,16,14,17,15,18,7,10,8,11,9,12,6,3,4,5,1,2/E:(2,3,4)(5,6,7,8,9,10)(11,12,13,14,15,16)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:39BrSiC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s2;s3;s4;s5;s3;s4;s5;s7;s8;s9;s10;s11;s12;s6;s13s16;s14s17;s15s18;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 3.305729 0.000000 3.924727 1.908970 0.000000 4.918852 1.913948 3.140157 0.000000 3.814112 1.911870 3.123936 3.143770 0.000000 1.995958 1.921507 3.093790 3.075065 3.173876 0.000000 5.005113 2.901866 1.422418 3.939658 3.430387 4.388580 0.000000 6.008418 2.906438 3.357982 1.421795 4.163891 4.201401 3.893425 0.000000 3.727794 2.904572 3.519889 4.464886 1.423830 3.826982 3.574929 5.388344 0.000000 4.043182 2.911410 1.421656 3.944125 4.394741 3.364939 2.441585 4.006185 4.696318 0.000000 5.420308 2.920748 4.475336 1.424380 3.739264 3.550042 5.298893 2.441083 5.138310 5.230110 0.000000 4.984116 2.918237 4.308238 3.387726 1.421781 4.157099 4.473719 4.392061 2.440705 5.621728 3.562261 0.000000 5.956014 4.228552 2.467753 5.164367 4.808224 5.522699 1.413758 4.867162 4.761532 2.823398 6.566856 5.848485 0.000000 7.266029 4.234614 4.755737 2.468414 5.352933 5.365431 5.203593 1.414360 6.650152 5.299048 2.821664 5.306811 6.069050 0.000000 4.827586 4.231341 4.859935 5.598679 2.468627 5.112339 4.684101 6.512162 1.412557 6.062666 6.106494 2.821756 5.761093 7.680252 0.000000 5.170936 4.234835 2.466907 5.168416 5.538142 4.747936 2.822895 4.959223 5.652435 1.413554 6.511971 6.768291 2.445844 6.152772 6.929201 0.000000 6.786214 4.244345 5.601881 2.470489 5.029316 4.870809 6.325932 2.823740 6.448854 6.276664 1.413325 4.642884 7.503176 2.445103 7.338956 7.462569 0.000000 5.855322 4.242044 5.459602 4.784041 2.468457 5.366040 5.402489 5.714970 2.821908 6.806646 4.855147 1.414139 6.688709 6.550770 2.444042 7.867891 5.815203 0.000000 2.883662 2.946815 4.098007 3.384077 4.325323 1.354165 5.466363 4.439939 5.122071 4.098827 3.506449 5.079197 6.536637 5.356894 6.359776 5.442462 4.610818 6.327192 0.000000 6.029174 4.761337 2.853254 5.683547 5.710734 5.672403 2.449663 5.332583 5.683032 2.449964 7.094540 6.866785 1.414132 6.500372 6.802401 1.414358 8.011325 7.820079 6.529376 0.000000 7.604612 4.770098 5.719516 2.856342 5.715970 5.645289 6.288852 2.450834 7.109913 6.308762 2.449623 5.415547 7.292723 1.413635 8.047577 7.311294 1.414652 6.597335 5.432378 7.757399 0.000000 5.791313 4.767773 5.691410 5.733591 2.855981 5.766909 5.496232 6.654877 2.449919 6.997883 5.993163 2.450172 6.655832 7.641961 1.414381 7.942281 7.072605 1.413388 6.884513 7.796798 7.830093 0.000000 5.361540 3.017319 2.186064 3.950541 2.962381 4.731092 1.097213 3.990884 3.104700 3.440264 5.194907 3.790629 2.172176 5.231009 4.012164 3.920007 6.200289 4.564233 5.867179 3.438492 6.217863 4.663557 0.000000 6.055444 3.017563 2.798472 2.183408 4.319982 4.435996 3.142167 1.096628 5.348400 3.366212 3.439113 4.777309 3.922371 2.173276 6.514371 4.105769 3.920306 6.054295 4.845214 4.347380 3.439395 6.821644 3.400388 0.000000 3.220116 3.019810 3.161859 4.819736 2.187778 3.685526 3.276731 5.663426 1.096297 4.126376 5.654142 3.439739 4.291266 7.015409 2.168551 4.969940 7.007655 3.918088 5.035842 5.042805 7.601839 3.436568 3.098231 5.468803 0.000000 3.636806 3.033104 2.184804 3.957537 4.714916 2.868313 3.439998 4.184121 5.116666 1.097123 5.068163 5.918806 3.920438 5.398103 6.520626 2.172422 6.109342 7.169426 3.330617 3.438994 6.252648 7.430068 4.354026 3.762388 4.562691 0.000000 4.970473 3.046245 4.845107 2.189490 3.565848 3.269235 5.741118 3.441430 4.894960 5.614315 1.097640 3.329854 7.077943 3.919179 5.776379 6.975540 2.169581 4.526841 3.201215 7.615545 3.437330 5.627258 5.598040 4.355351 5.456281 5.363013 0.000000 5.475706 3.045279 4.581555 2.852801 2.186524 4.283655 4.857040 3.828570 3.440283 5.835881 2.743226 1.096188 6.238202 4.529554 3.917689 7.028518 3.657816 2.168896 4.966422 7.202194 4.461309 3.435891 4.239698 4.420657 4.356110 6.052565 2.617248 0.000000 6.867011 5.078764 3.456955 5.937176 5.370201 6.496671 2.177628 5.561728 5.210740 3.919390 7.314274 6.280534 1.096005 6.671648 6.002648 3.440696 8.192285 6.952496 7.553648 2.180782 7.914996 6.833803 2.495255 4.609278 4.816970 5.016433 7.845499 6.710689 0.000000 8.131627 5.083458 5.278402 3.456882 6.214070 6.271105 5.560999 2.177502 7.442775 5.708766 3.917647 6.200881 6.213912 1.095996 8.465482 6.348563 3.439997 7.396370 6.271066 6.582486 2.180047 8.449814 5.635061 2.496132 7.755614 5.891600 5.015168 5.463788 6.726094 0.000000 5.191707 5.079437 5.459908 6.581381 3.457006 5.815464 5.188328 7.458374 2.175314 6.554683 7.149164 3.917678 6.083476 8.671808 1.095941 7.284205 8.406892 3.439226 7.097611 7.079788 9.098509 2.181190 4.584096 7.367770 2.488992 7.044910 6.804122 5.013606 6.238661 9.423200 0.000000 5.622415 5.088297 3.455994 5.944477 6.501144 5.296860 3.918859 5.706026 6.605995 2.177339 7.227532 7.751196 3.440537 6.808458 7.897884 1.095985 8.127443 8.880069 5.809860 2.180811 7.947119 8.948939 5.015962 4.886608 5.862320 2.495620 7.681420 7.980176 4.348863 6.948139 8.212337 0.000000 7.357387 5.097641 6.591388 3.459394 5.712466 5.506603 7.343973 3.919764 7.120158 7.260689 2.177140 5.166615 8.557197 3.440197 7.907957 8.486587 1.096039 6.206224 5.109169 9.073261 2.181508 7.515702 7.173072 5.016339 7.742651 7.019277 2.490927 4.141527 9.242984 4.348697 8.985357 9.127823 0.000000 6.819627 5.095288 6.388269 5.316287 3.456843 6.209895 6.307983 6.186442 3.917943 7.745264 5.168188 2.177220 7.584687 6.825461 3.439392 8.817858 5.917467 1.096066 7.046957 8.750561 6.707275 2.180242 5.423716 6.631522 5.014124 8.088965 4.837609 2.489696 7.796082 7.655207 4.348381 9.835910 6.165309 0.000000 3.002177 3.964040 4.990459 4.469192 5.214220 2.159655 6.378307 5.497576 5.862489 4.808709 4.473938 5.980012 7.376193 6.353287 7.046515 6.067296 5.489152 7.146753 1.095881 7.246293 6.353218 7.619525 6.829094 5.884788 5.690495 3.914114 4.052438 5.914388 8.415324 7.247284 7.699724 6.287325 5.859008 7.864073 0.000000 3.918376 3.110147 4.309029 2.881756 4.617778 2.119671 5.636440 3.813235 5.635290 4.351642 2.829350 5.173646 6.713844 4.523463 6.869618 5.676478 3.729759 6.497660 1.097530 6.733370 4.492243 7.244192 6.005183 4.372944 5.674457 3.629266 2.731695 4.834363 7.713032 5.437826 7.704813 6.053516 4.233670 7.108716 1.874206 0.000000 6.979141 5.857411 3.949398 6.727965 6.761483 6.721827 3.443751 6.275119 6.653001 3.443765 8.143554 7.903604 2.181512 7.359066 7.700015 2.181441 9.007436 8.804716 7.542214 1.096147 8.665263 8.718888 4.342925 5.243918 5.972667 4.343149 8.694627 8.250534 2.514631 7.323478 7.888960 2.514181 10.080314 9.728403 8.211866 7.743081 0.000000 8.664218 5.866118 6.768481 3.952385 6.763913 6.693400 7.287019 3.444828 8.162870 7.309783 3.443487 6.364963 8.227211 2.181335 9.051058 8.248937 2.181757 7.468585 6.385283 8.671890 1.096043 8.749734 7.200006 4.343931 8.682254 7.239947 4.340861 5.362111 8.802821 2.514195 10.112497 8.840767 2.515258 7.466036 7.246988 5.391536 9.531914 0.000000 6.719857 5.863894 6.738883 6.784602 3.952111 6.817964 6.451493 7.678888 3.443759 8.042762 6.976297 3.444391 7.534339 8.611118 2.182008 8.936055 7.990282 2.181282 7.920577 8.714419 8.754190 1.096130 5.573478 7.846528 4.340204 8.496705 6.577964 4.339788 7.608838 9.397815 2.515645 9.946494 8.364938 2.514736 8.615786 8.292445 9.590943 9.628936 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H17BrSi</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="Br"
                                 id="a1"
                                 x3="2.442024"
                                 y3="-0.197722"
                                 z3="2.058507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Si"
                                 id="a2"
                                 x3="-0.231046"
                                 y3="0.002391"
                                 z3="0.123954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.365155"
                                 y3="1.591168"
                                 z3="-0.750403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.138825"
                                 y3="-0.000737"
                                 z3="0.277462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.365344"
                                 y3="-1.531195"
                                 z3="-0.849534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.463609"
                                 y3="0.024164"
                                 z3="1.915369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.482669"
                                 y3="1.633807"
                                 z3="-2.167316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.917783"
                                 y3="0.987333"
                                 z3="-0.384689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.709659"
                                 y3="-1.613065"
                                 z3="-1.311491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.648686"
                                 y3="2.774235"
                                 z3="-0.01483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.820294"
                                 y3="-0.9967"
                                 z3="1.034111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.513482"
                                 y3="-2.607477"
                                 z3="-1.150773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.870382"
                                 y3="2.821415"
                                 z3="-2.829115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.329476"
                                 y3="0.980483"
                                 z3="-0.298143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.162105"
                                 y3="-2.73695"
                                 z3="-2.037778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.039061"
                                 y3="3.962966"
                                 z3="-0.672599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.230733"
                                 y3="-1.006122"
                                 z3="1.123889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.064016"
                                 y3="-3.733218"
                                 z3="-1.87911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.22944"
                                 y3="0.213919"
                                 z3="3.063166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.149316"
                                 y3="3.989485"
                                 z3="-2.082404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.989556"
                                 y3="-0.016697"
                                 z3="0.455707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.276512"
                                 y3="-3.802605"
                                 z3="-2.321643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.27995"
                                 y3="0.732204"
                                 z3="-2.758835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.419022"
                                 y3="1.76959"
                                 z3="-0.969416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.409429"
                                 y3="-0.794646"
                                 z3="-1.10563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.574956"
                                 y3="2.765808"
                                 z3="1.079781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.247903"
                                 y3="-1.768277"
                                 z3="1.565007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.561329"
                                 y3="-2.564877"
                                 z3="-0.831665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.95705"
                                 y3="2.833575"
                                 z3="-3.92162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.910382"
                                 y3="1.752135"
                                 z3="-0.81613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.202008"
                                 y3="-2.779609"
                                 z3="-2.381099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.259595"
                                 y3="4.862862"
                                 z3="-0.087162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.734451"
                                 y3="-1.781797"
                                 z3="1.71202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.759731"
                                 y3="-4.550273"
                                 z3="-2.102187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.241099"
                                 y3="0.241574"
                                 z3="4.052501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.317531"
                                 y3="0.350045"
                                 z3="3.017343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.453657"
                                 y3="4.910247"
                                 z3="-2.593395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.083446"
                                 y3="-0.022342"
                                 z3="0.524143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.626487"
                                 y3="-4.674673"
                                 z3="-2.886014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a39" order="S"/>
                        </bondArray>
                        <formula concise="C20H17BrSi"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">348.20349999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H17BrSi/c1-17(21)22(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,21,22,13,16,14,17,15,18,7,10,8,11,9,12,6,3,4,5,1,2/E:(2,3,4)(5,6,7,8,9,10)(11,12,13,14,15,16)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:39BrSiC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s2;s3;s4;s5;s3;s4;s5;s7;s8;s9;s10;s11;s12;s6;s13s16;s14s17;s15s18;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2099708 0.1819634 0.1606969</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= 14365 NPrTT= 71750 LenC2= 12973 LenP2D= 40687.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 263 RedAO= T EigKep= 9.33D-04 NBF= 263</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 263 1.00D-06 EigRej= -1.00D+00 NBFU= 263</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= 253 253 253 253 253 MxSgAt= 39 MxSgA2= 39.</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">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.60173467923</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.70969034127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107955662040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.90160399508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.191913653812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.51776896879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.383835026289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.90260540727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.384836438480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.95102136636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048415959081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.95145791493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000436548572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.95151511248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057197551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.95151763710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002524624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.95151810467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000467564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.95151820672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000102054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.95151821062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.95151821111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.95151821112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1073.95151821117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</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">-1073.95151821</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.059856634420e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.947294362906e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.091977694499e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=612047149.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      229723 IEndB=      229723 NGot=   939524096 MDV=   336676688</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   336676688 LenY=   336607078</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=  34716 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 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=111111111111111111111111111111111111111</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= 939523439 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=611829165.</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= 34716 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">118 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 4.99D+02 6.01D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 118 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 9.60D+01 1.66D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 7.01D-01 8.46D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 4.82D-04 1.94D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">92 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 8.30D-08 2.03D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 8.28D-12 2.22D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 1.97D-15 3.16D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 578 with 120 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 247.51 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">273.668 7.188 252.489 -23.166 2.893 216.360</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">504.742 25.496 453.013 -56.152 2.678 407.314</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">PT4625.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-18T21:06:12.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-65.45981 -9.94894 -9.91436 -9.91380 -9.91344 -9.91310 -9.91196 -9.91133 -9.91076 -9.90888 -9.90869 -9.90857 -9.90853 -9.90822 -9.90695 -9.90683 -9.90639 -9.90601 -9.90570 -9.90275 -9.90221 -5.08080 -3.49186 -3.49087 -3.49066 -0.77869 -0.77422 -0.77154 -0.75428 -0.68656 -0.67980 -0.67605 -0.67406 -0.67335 -0.67121 -0.66912 -0.56196 -0.54918 -0.54505 -0.54222 -0.53748 -0.53490 -0.51200 -0.47899 -0.46459 -0.46110 -0.43490 -0.41384 -0.40690 -0.40325 -0.40109 -0.39950 -0.39815 -0.39358 -0.37795 -0.37483 -0.37309 -0.36814 -0.35458 -0.35342 -0.32903 -0.32659 -0.32501 -0.32173 -0.30512 -0.30196 -0.29931 -0.29585 -0.28750 -0.27062 -0.26566 -0.24454 -0.23298 -0.23127 -0.23044 -0.22774 -0.22610 -0.22437 -0.22145</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="184">-0.06309 -0.05762 -0.05068 -0.04661 -0.04101 -0.03997 -0.03898 -0.03497 0.04543 0.04932 0.05471 0.06478 0.06948 0.07169 0.07798 0.09311 0.10161 0.11031 0.11130 0.11711 0.12499 0.12929 0.13241 0.13423 0.13591 0.13722 0.14372 0.14605 0.14660 0.15722 0.16199 0.16909 0.17214 0.18218 0.19145 0.20470 0.21554 0.21784 0.22520 0.23302 0.23557 0.23925 0.24729 0.25376 0.26005 0.26248 0.26459 0.27086 0.27254 0.28189 0.29052 0.29413 0.29764 0.30881 0.31539 0.31895 0.32600 0.33085 0.34180 0.34744 0.35000 0.35688 0.36175 0.36345 0.36535 0.36785 0.37100 0.37337 0.37689 0.38056 0.38618 0.39410 0.39810 0.39917 0.40324 0.40540 0.41497 0.41922 0.42199 0.42439 0.42761 0.43689 0.44125 0.44405 0.44830 0.45484 0.45802 0.47106 0.47851 0.48826 0.49629 0.50458 0.51052 0.51726 0.52700 0.53068 0.54866 0.55338 0.55789 0.56409 0.57933 0.59993 0.60956 0.61452 0.61938 0.62169 0.62833 0.63414 0.64308 0.65459 0.66552 0.67154 0.68120 0.70277 0.72314 0.72992 0.73215 0.73904 0.77534 0.77916 0.82611 0.83817 0.86816 0.88467 0.89961 0.90951 0.91286 0.91927 0.93083 0.94007 0.94556 0.96068 0.97829 0.99848 1.00310 1.01877 1.02228 1.03618 1.04800 1.06425 1.09087 1.12893 1.13138 1.13247 1.16061 1.17586 1.19705 1.20000 1.23239 1.26428 1.28291 1.29835 1.34995 1.36140 1.36852 1.49362 1.50157 1.51829 5.08624 5.16709 5.19935 5.69562 7.53053 22.34249 22.34553 22.36420 22.43573 22.54182 22.54651 22.55454 22.55722 22.56450 22.57629 22.65061 22.65626 22.66133 22.67169 22.67728 22.68086 22.68610 22.77526 22.78231 22.78465 143.08691</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="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">Br Si C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">-0.013036 1.462019 -0.193880 -0.204357 -0.170352 -0.429439 -0.308182 -0.301810 -0.302679 -0.289623 -0.345471 -0.309315 -0.244210 -0.233866 -0.249720 -0.234527 -0.251871 -0.240179 -0.523982 -0.233284 -0.230340 -0.231763 0.249857 0.255035 0.253490 0.244672 0.259969 0.252611 0.229869 0.229843 0.230340 0.228855 0.231603 0.227171 0.243258 0.253437 0.229427 0.231131 0.229302</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">Br Si C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.013036 1.462019 -0.193880 -0.204357 -0.170352 -0.429439 -0.058326 -0.046775 -0.049189 -0.044951 -0.085502 -0.056704 -0.014341 -0.004023 -0.019381 -0.005673 -0.020268 -0.013008 -0.027287 -0.003857 0.000790 -0.002461</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">-8.34821796e-01 1.62644579e-01 -3.63593765e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.73668114e+02 7.18841399e+00 2.52489488e+02 -2.31662000e+01 2.89312674e+00 2.16359945e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.6994 -5.4248 -1.9847 -0.0017 -0.0016 -0.0012 21.0901 32.5050 34.7287</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="111">20.7589 32.4478 34.6935 39.1163 45.2338 53.5714 67.4392 69.7808 84.6189 136.2048 173.2913 184.5653 201.8336 224.7159 235.3384 246.9912 271.8911 351.4006 377.9831 392.3103 393.9193 397.8491 424.7914 446.9876 459.2168 501.8406 515.2169 519.5860 614.7924 615.1539 616.1063 660.1255 670.8142 695.2196 699.9838 705.3548 707.9143 710.1859 712.3253 749.3865 751.6722 753.2814 861.3034 863.3224 868.9587 928.5708 931.3729 933.2677 939.5091 982.5959 983.5668 986.9833 987.5707 987.8678 989.2407 1000.0996 1000.5021 1001.7208 1022.3991 1023.5419 1023.7768 1060.4802 1074.8075 1076.2651 1079.0018 1095.0695 1100.3139 1103.1176 1173.7498 1173.9701 1174.3040 1198.7089 1198.8102 1201.7960 1310.1332 1313.0805 1315.9680 1363.9453 1364.9770 1366.6025 1387.6195 1417.9457 1419.2899 1420.9369 1470.2718 1471.2421 1472.0800 1575.6730 1576.7408 1577.9915 1594.8975 1596.2335 1597.4043 1597.6480 3085.1720 3111.6867 3116.3803 3118.6389 3119.2349 3121.3282 3124.9530 3130.9113 3132.0487 3135.7527 3143.5945 3143.6983 3145.5785 3160.1531 3160.4705 3160.9950 3191.3407</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">5.6324 5.5679 4.1335 5.0040 5.1909 4.9484 4.4390 5.6304 4.5014 9.3886 4.6507 4.7738 5.1388 5.6923 4.8446 5.1364 3.6229 4.5212 6.3690 2.7708 2.8178 2.8316 6.2596 4.6119 4.2869 4.7489 7.3646 5.6936 6.4408 6.4430 6.4564 5.6290 1.1219 6.4259 4.5527 1.9130 1.9485 2.7219 2.1565 1.6447 1.7698 1.8103 1.2457 1.2448 1.2419 1.3515 1.3478 1.3387 1.3264 1.4182 1.4149 6.0216 2.1895 5.9807 2.2868 1.3142 1.3118 1.3068 3.2377 3.0031 3.0222 1.7059 1.7265 1.7167 1.7105 2.5815 2.7970 2.8066 1.0566 1.0563 1.0571 1.1295 1.1295 1.1309 1.4683 1.4475 1.4282 4.5460 4.6347 5.0832 1.1810 2.1323 2.1304 2.1380 2.0135 2.0137 2.0029 5.4689 5.4871 5.5546 5.0648 5.7484 5.7709 5.7376 1.0613 1.0871 1.0854 1.0876 1.0845 1.0861 1.0872 1.0914 1.0912 1.0921 1.0958 1.0958 1.0963 1.1015 1.1016 1.1016 1.1145</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0014 0.0035 0.0029 0.0045 0.0063 0.0084 0.0119 0.0162 0.0190 0.1026 0.0823 0.0958 0.1233 0.1694 0.1581 0.1846 0.1578 0.3289 0.5361 0.2513 0.2576 0.2641 0.6655 0.5429 0.5326 0.7047 1.1518 0.9056 1.4343 1.4365 1.4439 1.4452 0.2975 1.8299 1.3143 0.5608 0.5753 0.8089 0.6447 0.5442 0.5892 0.6052 0.5445 0.5466 0.5525 0.6866 0.6889 0.6870 0.6898 0.8068 0.8065 3.4561 1.2581 3.4387 1.3185 0.7745 0.7737 0.7726 1.9940 1.8537 1.8663 1.1303 1.1751 1.1716 1.1734 1.8239 1.9951 2.0122 0.8577 0.8577 0.8588 0.9562 0.9564 0.9624 1.4849 1.4704 1.4572 4.9828 5.0877 5.5934 1.3398 2.5259 2.5284 2.5434 2.5644 2.5682 2.5572 7.9998 8.0373 8.1492 7.5906 8.6295 8.6761 8.6287 5.9517 6.2020 6.2107 6.2321 6.2168 6.2343 6.2552 6.3033 6.3070 6.3268 6.3804 6.3808 6.3912 6.4813 6.4828 6.4852 6.6875</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">0.2164 0.1204 0.0672 0.0408 0.0910 0.0849 0.0826 0.1541 0.0633 0.2476 1.1192 0.8376 2.7528 0.8811 0.5293 1.2094 1.9151 3.4317 1.5873 0.1915 0.0727 0.0815 21.2529 5.1741 3.4092 92.6629 92.7026 72.2894 0.2827 0.3047 0.5071 2.0868 1.2955 11.0488 21.3210 66.4132 36.8662 40.9428 86.3705 8.7384 27.2444 24.0292 0.3629 0.0878 0.3529 2.5732 1.3068 14.7300 34.7346 0.2710 0.1791 2.3752 0.7617 1.8931 0.5401 0.1871 0.0332 0.0176 0.4132 3.5050 3.1714 40.5929 2.5536 3.2288 1.3919 10.1087 45.3063 46.1143 0.3053 0.4873 0.4138 7.0806 6.8165 2.0696 5.3962 5.1357 4.1454 1.4760 1.7591 1.6888 21.4352 16.1067 17.4802 18.6433 3.5979 9.6877 10.5982 0.3401 0.5974 0.3531 13.3322 0.6954 0.1358 0.8989 1.1333 7.2402 2.5613 2.1605 0.3574 0.3360 0.4043 6.5846 7.4338 8.8176 32.7520 35.9633 39.7307 44.4889 50.6286 13.8821 4.2918</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="39">35 14 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">0.000025243 0.000030249 0.000051887</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.70" size="3">-0.000009492 -0.000006471 0.000000047</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.74" size="3">-0.000003945 -0.000075183 0.000076514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.75" size="3">0.000008903 -0.000007518 0.000001483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.76" size="3">-0.000005195 0.000000983 0.000012785</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.77" size="3">0.000006038 -0.000001114 -0.000005902</array>
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                  </atom>
                  <atom elementType="Si"
                        id="a2"
                        x3="-0.109808"
                        y3="0.022254"
                        z3="-0.542999"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.830615"
                        y3="0.275808"
                        z3="0.243576"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.081064"
                        y3="1.423496"
                        z3="-0.012395"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.58887"
                        y3="-1.681462"
                        z3="-0.028755"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.310427"
                        y3="0.164809"
                        z3="-2.44868"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.126814"
                        y3="-0.272028"
                        z3="1.522409"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.698668"
                        y3="2.353741"
                        z3="0.992552"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.232468"
                        y3="-2.843202"
                        z3="-0.084027"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.826838"
                        y3="1.058588"
                        z3="-0.401328"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.376267"
                        y3="1.554557"
                        z3="-0.590436"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.924822"
                        y3="-1.82675"
                        z3="0.435557"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.378754"
                        y3="-0.04434"
                        z3="2.138458"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.579761"
                        y3="3.37845"
                        z3="1.409759"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.268406"
                        y3="-4.10711"
                        z3="0.299351"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.080739"
                        y3="1.28648"
                        z3="0.210172"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.259033"
                        y3="2.577914"
                        z3="-0.176972"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.42869"
                        y3="-3.090403"
                        z3="0.821674"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.120684"
                        y3="1.169771"
                        z3="-3.247402"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.358975"
                        y3="0.736316"
                        z3="1.483087"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.862444"
                        y3="3.492656"
                        z3="0.826624"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.602562"
                        y3="-4.235045"
                        z3="0.751163"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.379952"
                        y3="-0.88875"
                        z3="2.037896"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.294999"
                        y3="2.279933"
                        z3="1.45056"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.270753"
                        y3="-2.763052"
                        z3="-0.426674"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.627554"
                        y3="1.484837"
                        z3="-1.392427"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.698711"
                        y3="0.858323"
                        z3="-1.375357"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.576033"
                        y3="-0.948474"
                        z3="0.514199"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.588583"
                        y3="-0.476716"
                        z3="3.123471"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.264212"
                        y3="4.085228"
                        z3="2.185711"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.381161"
                        y3="-4.98819"
                        z3="0.245984"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.837996"
                        y3="1.887437"
                        z3="-0.306158"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.251065"
                        y3="2.660463"
                        z3="-0.635622"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.461109"
                        y3="-3.178547"
                        z3="1.17903"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.055484"
                        y3="1.196628"
                        z3="-4.328697"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.674448"
                        y3="2.007675"
                        z3="-2.80487"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.331622"
                        y3="0.910925"
                        z3="1.957437"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.545631"
                        y3="4.286949"
                        z3="1.148594"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.991771"
                        y3="-5.21527"
                        z3="1.049786"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">348.20349999999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H17BrSi/c1-17(21)22(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,21,22,13,16,14,17,15,18,7,10,8,11,9,12,6,3,4,5,1,2/E:(2,3,4)(5,6,7,8,9,10)(11,12,13,14,15,16)(18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:39BrSiC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s1s2;s3;s4;s5;s3;s4;s5;s7;s8;s9;s10;s11;s12;s6;s13s16;s14s17;s15s18;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
