<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000298144</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-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="Si"
                        id="a1"
                        x3="0.84698"
                        y3="-0.02079"
                        z3="0.02012"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.96744"
                        y3="0.39381"
                        z3="0.24746"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.86233"
                        y3="0.83228"
                        z3="1.34227"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.41619"
                        y3="0.5682"
                        z3="-1.66387"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.06725"
                        y3="-1.87617"
                        z3="0.15019"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.93432"
                        y3="-0.42679"
                        z3="-0.29421"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.36787"
                        y3="1.57032"
                        z3="0.95725"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.3258"
                        y3="-0.11741"
                        z3="-0.15956"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.19323"
                        y3="2.19104"
                        z3="1.19357"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.79105"
                        y3="0.72522"
                        z3="-1.91462"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.3743"
                        y3="-2.58948"
                        z3="1.14463"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.28861"
                        y3="0.15383"
                        z3="2.4945"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.50416"
                        y3="0.83892"
                        z3="-2.6956"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.92605"
                        y3="-2.57625"
                        z3="-0.7111"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.71082"
                        y3="1.0530"
                        z3="0.54369"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.69539"
                        y3="1.89121"
                        z3="1.10138"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.93061"
                        y3="2.8561"
                        z3="2.17828"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.24238"
                        y3="1.14072"
                        z3="-3.17131"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.5405"
                        y3="-3.97177"
                        z3="1.27567"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.02723"
                        y3="0.81936"
                        z3="3.48071"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.95575"
                        y3="1.25544"
                        z3="-3.95406"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.09258"
                        y3="-3.9606"
                        z3="-0.58038"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.3396"
                        y3="-0.96106"
                        z3="-0.71742"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.10269"
                        y3="1.36222"
                        z3="0.67699"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.34775"
                        y3="2.17028"
                        z3="3.32389"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.32419"
                        y3="1.40573"
                        z3="-4.19289"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.40112"
                        y3="-4.65874"
                        z3="0.41293"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.66631"
                        y3="-0.64158"
                        z3="-0.57508"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-6.05246"
                        y3="0.53592"
                        z3="0.13139"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.66985"
                        y3="-1.33897"
                        z3="-0.83803"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.6037"
                        y3="2.21925"
                        z3="1.39403"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.8829"
                        y3="2.74464"
                        z3="0.3029"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.52543"
                        y3="0.52927"
                        z3="-1.12829"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.30814"
                        y3="-2.07334"
                        z3="1.82578"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.05422"
                        y3="-0.90416"
                        z3="2.63758"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.57139"
                        y3="0.73243"
                        z3="-2.5315"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.4745"
                        y3="-2.05266"
                        z3="-1.49851"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.99697"
                        y3="2.78624"
                        z3="1.64242"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.18156"
                        y3="3.90719"
                        z3="2.05285"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.3081"
                        y3="1.25963"
                        z3="-3.35451"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.00091"
                        y3="-4.51383"
                        z3="2.0481"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.3522"
                        y3="0.28256"
                        z3="4.36946"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.23896"
                        y3="1.46298"
                        z3="-4.74582"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.76103"
                        y3="-4.49227"
                        z3="-1.25428"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.03447"
                        y3="-1.85818"
                        z3="-1.25412"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.38745"
                        y3="2.26272"
                        z3="1.21822"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.92153"
                        y3="2.68788"
                        z3="4.09025"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.67548"
                        y3="1.72932"
                        z3="-5.17082"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.5305"
                        y3="-5.73451"
                        z3="0.51506"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.44335"
                        y3="-1.27697"
                        z3="-0.99576"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-7.11295"
                        y3="0.76279"
                        z3="0.22756"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
               </bondArray>
               <formula concise="C28H22Si"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">364.38509999999974</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/C28H22Si/c1-4-14-25(15-5-1)29(26-16-6-2-7-17-26,27-18-8-3-9-19-27)28-21-20-23-12-10-11-13-24(23)22-28/h1-22H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,27,17,20,18,21,19,22,29,28,24,23,9,12,10,13,11,14,16,7,6,15,8,3,4,5,2,1/E:(1,2,3)(4,5,6,7,8,9)(14,15,16,17,18,19)(25,26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:51SiC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s2;s6;s3;s4;s5;s3;s4;s5;s8;s7s15;s9;s10;s11;s12;s13;s14;s8;s15;s17s20;s18s21;s19s22;s23;s24s28;s6;s7;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/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-1765.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=000298144.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000298144</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">28 12 12 12 12 12 12 12 12 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">0 0 0 0 0 0 0 0 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">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 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="55">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 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">2 3 4 5 6 7 9 12 10 13 11 14 8 30 16 31 15 23 17 32 18 33 19 34 20 35 21 36 22 37 16 24 38 25 39 26 40 27 41 25 42 26 43 27 44 28 45 29 46 47 48 49 29 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.875 1.8726 1.8726 1.8729 1.379 1.4312 1.4064 1.4034 1.4063 1.4034 1.4064 1.4034 1.4318 1.0944 1.3733 1.0935 1.4187 1.432 1.3985 1.0937 1.3984 1.0936 1.3984 1.0937 1.4004 1.0931 1.4004 1.0932 1.4004 1.0931 1.4299 1.432 1.0885 1.3988 1.0879 1.3989 1.0879 1.3989 1.0879 1.3972 1.088 1.3972 1.088 1.3972 1.088 1.372 1.089 1.372 1.0885 1.0883 1.0883 1.0883 1.4264 1.0883 1.0887</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="90">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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">2 2 2 3 3 4 1 1 6 1 1 9 1 1 10 1 1 11 2 2 8 2 2 16 6 6 15 3 3 17 4 4 18 5 5 19 3 3 20 4 4 21 5 5 22 8 8 16 7 7 15 9 9 25 10 10 26 11 11 27 12 12 25 13 13 26 14 14 27 8 8 28 15 15 29 17 17 20 18 18 21 19 19 22 23 23 29 24 24 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 1 1 1 1 1 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">3 4 5 4 5 5 6 7 7 9 12 12 10 13 13 11 14 14 8 30 30 16 31 31 15 23 23 17 32 32 18 33 33 19 34 34 20 35 35 21 36 36 22 37 37 16 24 24 15 38 38 25 39 39 26 40 40 27 41 41 25 42 42 26 43 43 27 44 44 28 45 45 29 46 46 20 47 47 21 48 48 22 49 49 29 50 50 28 51 51</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="90">109.7764 109.489 108.9312 109.076 109.7841 109.7723 119.9524 120.8401 119.1965 119.5417 121.6096 118.842 119.5127 121.6173 118.8624 119.5778 121.5692 118.8462 121.0565 121.4482 117.4948 120.9694 119.3669 119.6632 119.2504 121.606 119.1436 120.603 120.5574 118.8388 120.5916 120.5492 118.8585 120.601 120.5623 118.8359 120.5737 120.6804 118.7454 120.561 120.6792 118.7594 120.5713 120.675 118.7533 118.9609 119.2139 121.8252 120.566 120.8055 118.6285 120.0491 119.9953 119.9556 120.0469 119.9986 119.9545 120.0492 119.993 119.9578 120.0949 119.8914 120.0137 120.0941 119.8839 120.022 120.0947 119.8894 120.0159 120.4616 118.6161 120.9223 120.3817 118.6317 120.9866 119.837 120.0482 120.1147 119.8438 120.0442 120.112 119.8374 120.0447 120.118 120.3556 120.9536 118.6908 120.4437 120.9071 118.6493</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="140">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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="140">3 3 4 4 5 5 2 2 4 4 5 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 7 7 1 1 6 6 1 1 12 12 1 1 9 9 1 1 13 13 1 1 10 10 1 1 14 14 1 1 11 11 2 2 30 30 2 2 31 31 6 6 23 23 6 6 15 15 3 3 32 32 4 4 33 33 5 5 34 34 3 3 35 35 4 4 36 36 5 5 37 37 8 8 24 24 8 8 16 16 9 9 39 39 10 10 40 40 11 11 41 41 12 12 42 42 13 13 43 43 14 14 44 44 8 8 45 45 15 15 46 46 23 23 50 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="140">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 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 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 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="140">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 8 8 8 8 16 16 16 16 15 15 15 15 23 23 23 23 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 16 16 16 16 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="140">6 7 6 7 6 7 9 12 9 12 9 12 10 13 10 13 10 13 11 14 11 14 11 14 8 30 8 30 16 31 16 31 17 32 17 32 20 35 20 35 18 33 18 33 21 36 21 36 19 34 19 34 22 37 22 37 15 23 15 23 15 38 15 38 16 24 16 24 28 45 28 45 25 39 25 39 26 40 26 40 27 41 27 41 25 42 25 42 26 43 26 43 27 44 27 44 7 38 7 38 29 46 29 46 20 47 20 47 21 48 21 48 22 49 22 49 17 47 17 47 18 48 18 48 19 49 19 49 29 50 29 50 28 51 28 51 24 51 24 51</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="140">-158.7003 22.5135 81.5863 -97.1999 -38.4631 142.7508 -80.1566 98.896 39.8087 -141.1387 160.1256 -20.8219 161.6354 -19.3819 41.4929 -139.5244 -78.8312 100.1514 -42.0862 138.8706 78.1463 -100.8968 -161.9602 18.9966 -178.6507 1.6231 0.1554 -179.5708 178.6333 -1.6367 -0.1619 179.568 178.884 -1.4536 -0.1948 179.4676 -178.8756 1.3682 0.1834 -179.5728 178.851 -1.461 -0.1598 179.5282 -178.8499 1.3779 0.1392 -179.6331 -178.9006 1.4209 0.1687 -179.5098 178.8937 -1.3341 -0.1563 179.6159 -0.0222 179.9922 179.7144 -0.2711 0.0322 179.9507 -179.697 0.2216 -0.1071 179.9518 179.8787 -0.0623 -179.9556 0.0845 0.0589 -179.9011 0.0652 179.9669 -179.6029 0.2988 0.0625 179.9619 -179.6307 0.2687 -0.056 -179.9648 179.6279 -0.2809 -0.0425 -179.9893 179.7183 -0.2284 -0.0213 -179.958 179.7552 -0.1815 0.0315 179.9866 -179.7451 0.2101 0.102 -179.8183 -179.9586 0.1212 0.0242 -179.9842 -179.915 0.0765 0.0788 -179.9952 -179.8229 0.1031 0.0579 179.9852 -179.8416 0.0857 -0.0715 179.9922 179.8373 -0.099 -0.0902 179.9838 179.8565 -0.0695 -0.0784 179.9944 179.8582 -0.069 0.0838 -179.98 -179.8713 0.0649 -0.0164 -179.9996 179.9427 -0.0406 0.0188 -179.9984 -179.9725 0.0103 -0.023 179.9937 179.9606 -0.0226</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="140">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">295</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">306</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">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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= 24753 NPrTT= 125924 LenC2= 21181 LenP2D= 64414.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 342 RedAO= T EigKep= 4.39D-04 NBF= 342</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342</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 7 out of a maximum of 295</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="147">0.00265 0.01010 0.01122 0.01130 0.01624 0.01648 0.01661 0.01663 0.01704 0.01721 0.01730 0.01894 0.01930 0.01941 0.02001 0.02027 0.02032 0.02033 0.02054 0.02056 0.02058 0.02060 0.02064 0.02064 0.02072 0.02085 0.02085 0.02088 0.02095 0.02101 0.02102 0.02104 0.02105 0.02107 0.02107 0.02110 0.02110 0.02112 0.02113 0.02116 0.02116 0.02121 0.02172 0.02186 0.02270 0.02278 0.06977 0.07057 0.07130 0.12912 0.15956 0.15975 0.15998 0.15998 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16007 0.16037 0.16157 0.16600 0.17001 0.21025 0.21108 0.21136 0.21806 0.21964 0.21994 0.22000 0.22000 0.22000 0.22001 0.22003 0.22281 0.22360 0.23069 0.23367 0.23465 0.23476 0.23836 0.24398 0.24682 0.24759 0.24984 0.25013 0.34298 0.34387 0.34394 0.34398 0.34416 0.34443 0.34458 0.34552 0.34783 0.34938 0.34965 0.34988 0.35004 0.35006 0.35007 0.35026 0.35041 0.35047 0.35050 0.35053 0.35058 0.35060 0.35426 0.38582 0.38990 0.39159 0.39659 0.40910 0.41382 0.41383 0.41387 0.41542 0.41546 0.41735 0.42222 0.44805 0.44978 0.44987 0.45457 0.45458 0.45706 0.45707 0.45754 0.45877 0.45936 0.45945 0.47466 0.47772 0.48607 0.49646 0.50946</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.46425196D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00169411 0.00000143 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000081 0.00000010 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="285">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 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140</array>
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                     </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">0.000040 0.000006 0.008616 0.001694</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">-1.033845e-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="55">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 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">2 3 4 5 6 7 9 12 10 13 11 14 8 30 16 31 15 23 17 32 18 33 19 34 20 35 21 36 22 37 16 24 38 25 39 26 40 27 41 25 42 26 43 27 44 28 45 29 46 47 48 49 29 50 51</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.9153 1.9151 1.915 1.9146 1.4048 1.4401 1.4236 1.4216 1.4235 1.4215 1.4237 1.4216 1.4345 1.0987 1.3959 1.0963 1.449 1.4351 1.4135 1.0978 1.4136 1.0976 1.4135 1.0977 1.4141 1.0968 1.414 1.0969 1.4141 1.0968 1.434 1.4343 1.097 1.4144 1.0961 1.4144 1.0962 1.4143 1.0961 1.414 1.0962 1.4142 1.0961 1.4141 1.0962 1.3968 1.0967 1.3969 1.0968 1.0962 1.0962 1.0962 1.4326 1.0956 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="90">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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">2 2 2 3 3 4 1 1 6 1 1 9 1 1 10 1 1 11 2 2 8 2 2 16 6 6 15 3 3 17 4 4 18 5 5 19 3 3 20 4 4 21 5 5 22 8 8 16 7 7 15 9 9 25 10 10 26 11 11 27 12 12 25 13 13 26 14 14 27 8 8 28 15 15 29 17 17 20 18 18 21 19 19 22 23 23 29 24 24 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 1 1 1 1 1 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">3 4 5 4 5 5 6 7 7 9 12 12 10 13 13 11 14 14 8 30 30 16 31 31 15 23 23 17 32 32 18 33 33 19 34 34 20 35 35 21 36 36 22 37 37 16 24 24 15 38 38 25 39 39 26 40 40 27 41 41 25 42 42 26 43 43 27 44 44 28 45 45 29 46 46 20 47 47 21 48 48 22 49 49 29 50 50 28 51 51</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="90">109.8774 109.7826 108.6227 108.5411 109.8447 110.1657 120.6955 121.0602 118.2151 120.4474 121.4645 118.0618 120.5935 121.283 118.0922 120.4981 121.4279 118.0441 121.974 120.0374 117.9826 121.3043 119.2677 119.42 118.9926 122.0402 118.9672 121.1064 119.7349 119.1528 121.0738 119.7544 119.1657 121.1171 119.7381 119.1388 121.0513 119.7061 119.2381 121.0528 119.6683 119.2739 121.0579 119.7245 119.213 118.5604 119.0532 122.3856 120.953 120.1393 118.907 120.0312 119.8676 120.1009 120.0387 119.8649 120.0962 120.0356 119.8453 120.1188 120.1143 119.8352 120.0503 120.0952 119.8385 120.0659 120.1219 119.8202 120.0576 120.7453 118.8679 120.3868 120.7067 118.9287 120.3647 119.634 120.179 120.1862 119.6468 120.1741 120.1784 119.6225 120.1896 120.1872 120.2451 120.204 119.5509 120.2826 120.1985 119.5189</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="139">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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="139">3 3 4 4 5 5 2 2 4 4 5 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 7 7 1 1 6 6 1 1 12 12 1 1 9 9 1 1 13 13 1 1 10 10 1 1 14 14 1 1 11 11 2 2 30 30 2 2 31 31 6 6 23 23 6 6 15 15 3 3 32 32 4 4 33 33 5 5 34 34 3 3 35 35 4 4 36 36 5 5 37 37 8 8 24 24 8 8 16 16 9 9 39 39 10 10 40 40 11 11 41 41 12 12 42 42 13 13 43 43 14 14 44 44 8 8 45 45 15 15 46 46 23 23 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="139">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 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 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 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="139">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 8 8 8 8 16 16 16 16 15 15 15 15 23 23 23 23 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 16 16 16 16 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="139">6 7 6 7 6 7 9 12 9 12 9 12 10 13 10 13 10 13 11 14 11 14 11 14 8 30 8 30 16 31 16 31 17 32 17 32 20 35 20 35 18 33 18 33 21 36 21 36 19 34 19 34 22 37 22 37 15 23 15 23 15 38 15 38 16 24 16 24 28 45 28 45 25 39 25 39 26 40 26 40 27 41 27 41 25 42 25 42 26 43 26 43 27 44 27 44 7 38 7 38 29 46 29 46 20 47 20 47 21 48 21 48 22 49 22 49 17 47 17 47 18 48 18 48 19 49 19 49 29 50 29 50 28 51 28 51 24 51 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="139">-157.3479 24.6519 83.3524 -94.6478 -37.1653 144.8345 -79.5289 98.5701 40.5279 -141.3731 161.0327 -20.8683 159.3016 -22.774 39.1858 -142.8898 -81.1198 96.8046 -40.5124 141.5149 79.6904 -98.2823 -160.7928 21.2345 -178.0271 2.8821 0.0289 -179.0619 177.9309 -3.1087 -0.1177 178.8427 177.8839 -3.0141 -0.2785 178.8234 -177.9108 2.8657 0.232 -178.9915 177.7807 -3.1262 -0.2086 178.8845 -177.8129 3.0101 0.1618 -179.0151 -177.751 3.1527 0.2889 -178.8073 177.7692 -3.0209 -0.2516 178.9584 0.177 -179.7868 179.2857 -0.6781 -0.0052 179.6948 -178.964 0.736 -0.2935 -179.9804 179.6715 -0.0154 -179.9952 0.0448 0.0409 -179.9191 0.0516 179.8668 -179.0556 0.7597 0.0432 179.8501 -179.0551 0.7518 -0.0621 -179.8817 179.0395 -0.7801 0.0414 -179.7803 179.2684 -0.5532 0.0502 -179.7268 179.2304 -0.5466 -0.0123 179.7882 -179.2262 0.5743 0.212 -179.4916 179.888 0.1844 -0.0306 179.9433 -179.7051 0.2689 0.2281 179.9133 -179.5867 0.0984 0.1734 179.8662 -179.6331 0.0598 -0.2086 -179.9041 179.6105 -0.085 -0.2742 -179.9593 179.5471 -0.1381 -0.2196 -179.9125 179.5569 -0.1359 0.2456 179.941 -179.5545 0.1409 -0.0207 179.9945 179.9387 -0.0462 0.0518 -179.9739 -179.9218 0.0525 -0.0262 179.9993 179.9588</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="139">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Si"
                                 id="a1"
                                 x3="0.846976"
                                 y3="-0.020791"
                                 z3="0.02012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.96744"
                                 y3="0.39381"
                                 z3="0.247459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.862334"
                                 y3="0.832282"
                                 z3="1.342266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.416187"
                                 y3="0.568197"
                                 z3="-1.663873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.067247"
                                 y3="-1.876166"
                                 z3="0.150194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.93432"
                                 y3="-0.426786"
                                 z3="-0.294205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.367865"
                                 y3="1.570315"
                                 z3="0.957248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.325799"
                                 y3="-0.11741"
                                 z3="-0.159559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.193232"
                                 y3="2.191044"
                                 z3="1.193574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.791051"
                                 y3="0.72522"
                                 z3="-1.914619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.374304"
                                 y3="-2.589477"
                                 z3="1.144634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.288612"
                                 y3="0.153834"
                                 z3="2.494498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.504161"
                                 y3="0.83892"
                                 z3="-2.6956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.926047"
                                 y3="-2.576251"
                                 z3="-0.711097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.710821"
                                 y3="1.053002"
                                 z3="0.543689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.695392"
                                 y3="1.891212"
                                 z3="1.101381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.930611"
                                 y3="2.8561"
                                 z3="2.17828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.242378"
                                 y3="1.140718"
                                 z3="-3.171311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.5405"
                                 y3="-3.971771"
                                 z3="1.275672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.027234"
                                 y3="0.819359"
                                 z3="3.480707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.955751"
                                 y3="1.255435"
                                 z3="-3.954058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.092582"
                                 y3="-3.960597"
                                 z3="-0.580383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.339599"
                                 y3="-0.96106"
                                 z3="-0.717417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.102694"
                                 y3="1.362223"
                                 z3="0.67699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.347747"
                                 y3="2.170276"
                                 z3="3.323887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.324194"
                                 y3="1.405729"
                                 z3="-4.192885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.401117"
                                 y3="-4.658735"
                                 z3="0.412926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.666305"
                                 y3="-0.641579"
                                 z3="-0.575079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.05246"
                                 y3="0.535924"
                                 z3="0.131386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.669853"
                                 y3="-1.338966"
                                 z3="-0.838027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.603704"
                                 y3="2.219251"
                                 z3="1.394028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.8829"
                                 y3="2.744641"
                                 z3="0.302898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.525431"
                                 y3="0.529272"
                                 z3="-1.12829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.30814"
                                 y3="-2.073335"
                                 z3="1.825782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.054215"
                                 y3="-0.904161"
                                 z3="2.637581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.571391"
                                 y3="0.732431"
                                 z3="-2.5315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.474502"
                                 y3="-2.052664"
                                 z3="-1.498505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.996965"
                                 y3="2.786236"
                                 z3="1.642421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.181561"
                                 y3="3.907186"
                                 z3="2.052854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.308097"
                                 y3="1.259631"
                                 z3="-3.354512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.000906"
                                 y3="-4.513828"
                                 z3="2.048101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.352202"
                                 y3="0.282564"
                                 z3="4.369465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.238959"
                                 y3="1.462984"
                                 z3="-4.745818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.761034"
                                 y3="-4.492274"
                                 z3="-1.254278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.034469"
                                 y3="-1.85818"
                                 z3="-1.254123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.387452"
                                 y3="2.262718"
                                 z3="1.218215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.921533"
                                 y3="2.68788"
                                 z3="4.090248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.675475"
                                 y3="1.729321"
                                 z3="-5.170819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.530503"
                                 y3="-5.734509"
                                 z3="0.515056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.443353"
                                 y3="-1.276966"
                                 z3="-0.995762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-7.112951"
                                 y3="0.762789"
                                 z3="0.227558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                        </bondArray>
                        <formula concise="C28H22Si"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">364.38509999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C28H22Si/c1-4-14-25(15-5-1)29(26-16-6-2-7-17-26,27-18-8-3-9-19-27)28-21-20-23-12-10-11-13-24(23)22-28/h1-22H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,27,17,20,18,21,19,22,29,28,24,23,9,12,10,13,11,14,16,7,6,15,8,3,4,5,2,1/E:(1,2,3)(4,5,6,7,8,9)(14,15,16,17,18,19)(25,26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:51SiC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s2;s6;s3;s4;s5;s3;s4;s5;s8;s7s15;s9;s10;s11;s12;s13;s14;s8;s15;s17s20;s18s21;s19s22;s23;s24s28;s6;s7;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1812690 0.1142258 0.1122449</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="97">-9.90248 -9.90244 -9.90238 -9.90174 -9.90155 -9.90115 -9.90089 -9.90086 -9.90080 -9.90051 -9.90050 -9.90044 -9.90036 -9.90032 -9.90013 -9.89977 -9.89960 -9.89950 -9.89934 -9.89903 -9.88968 -9.88947 -9.88941 -9.88928 -5.05586 -3.46597 -3.46594 -3.46591 -0.79882 -0.77992 -0.77647 -0.77629 -0.74828 -0.70237 -0.68623 -0.67680 -0.67522 -0.67502 -0.67066 -0.66970 -0.66891 -0.65217 -0.56763 -0.55739 -0.54840 -0.54387 -0.54162 -0.54053 -0.53977 -0.53389 -0.53338 -0.48764 -0.46440 -0.46266 -0.46104 -0.45067 -0.44203 -0.41695 -0.40301 -0.40052 -0.39873 -0.39782 -0.39740 -0.39628 -0.39273 -0.38413 -0.37320 -0.37264 -0.37238 -0.37135 -0.36718 -0.35455 -0.35039 -0.34650 -0.34026 -0.32896 -0.32571 -0.32506 -0.31848 -0.30600 -0.29901 -0.29840 -0.29770 -0.29348 -0.28920 -0.26446 -0.26348 -0.25950 -0.25511 -0.23084 -0.22918 -0.22657 -0.22485 -0.22297 -0.22064 -0.21972 -0.19635</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="240">-0.06830 -0.04669 -0.04164 -0.04074 -0.03764 -0.03731 -0.03102 -0.03011 -0.00833 0.04702 0.06766 0.07956 0.08107 0.08935 0.10125 0.10447 0.10668 0.10999 0.11945 0.12351 0.12968 0.13172 0.13222 0.13327 0.13659 0.13758 0.13951 0.14045 0.14361 0.14488 0.14564 0.14881 0.16445 0.16634 0.16774 0.17463 0.17706 0.18184 0.18443 0.18534 0.19824 0.20016 0.22189 0.22339 0.22512 0.23174 0.23813 0.23957 0.24322 0.24674 0.24802 0.25736 0.26019 0.26219 0.26572 0.26633 0.26998 0.27792 0.27912 0.28404 0.28937 0.29244 0.29326 0.29685 0.30416 0.30870 0.31206 0.32311 0.32566 0.32773 0.33496 0.34459 0.34802 0.35474 0.35636 0.36012 0.36173 0.36328 0.36959 0.37199 0.37400 0.37789 0.37839 0.38136 0.38212 0.38548 0.38859 0.39219 0.39381 0.39697 0.39876 0.40179 0.40689 0.40877 0.41033 0.41752 0.42124 0.42230 0.42440 0.43213 0.43401 0.43891 0.43923 0.44480 0.45217 0.45307 0.45572 0.46037 0.46995 0.47206 0.47821 0.48183 0.48293 0.49651 0.50351 0.51090 0.52393 0.52620 0.53680 0.54451 0.55286 0.55653 0.55816 0.56454 0.57081 0.58473 0.59030 0.59154 0.60195 0.61336 0.62894 0.63361 0.63594 0.64065 0.64556 0.64983 0.65498 0.65867 0.66141 0.67199 0.67411 0.68073 0.68765 0.70135 0.72135 0.72542 0.73603 0.74378 0.75131 0.75671 0.76920 0.78103 0.78919 0.79516 0.82610 0.83962 0.85103 0.88543 0.89479 0.90564 0.91161 0.92662 0.92858 0.93351 0.93619 0.94462 0.94579 0.96369 0.96726 0.97236 0.98598 0.99487 1.01006 1.02846 1.03269 1.04206 1.04585 1.05740 1.06112 1.06889 1.07849 1.08809 1.10648 1.13566 1.14594 1.15262 1.15730 1.16363 1.18350 1.20212 1.20627 1.22079 1.24304 1.28081 1.29048 1.30317 1.31106 1.31894 1.37683 1.38707 1.39984 1.44104 1.45776 1.50512 1.51382 1.51961 1.52525 5.21534 5.21811 5.27380 5.79669 22.32140 22.35554 22.36637 22.38691 22.48411 22.55420 22.56033 22.56423 22.57132 22.57433 22.57980 22.58409 22.58895 22.63199 22.67741 22.67785 22.67901 22.69267 22.69698 22.69940 22.70105 22.71695 22.77592 22.79034 22.80792 22.80910 22.81030 22.82914 143.19495</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="342">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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               </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>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="0.594514"
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                           </atom>
                           <atom elementType="C"
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                                 x3="1.07109"
                                 y3="-1.919179"
                                 z3="0.141903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="-0.432725"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.398588"
                                 y3="1.608179"
                                 z3="0.930669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.389254"
                                 y3="-0.119447"
                                 z3="-0.141998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.241515"
                                 y3="2.222014"
                                 z3="1.242343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.832057"
                                 y3="0.805295"
                                 z3="-1.959153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.351552"
                                 y3="-2.662148"
                                 z3="1.120243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.332026"
                                 y3="0.150798"
                                 z3="2.52818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.529003"
                                 y3="0.811901"
                                 z3="-2.764576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.976391"
                                 y3="-2.622322"
                                 z3="-0.698843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.776044"
                                 y3="1.098813"
                                 z3="0.54049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.746166"
                                 y3="1.944355"
                                 z3="1.070388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.975187"
                                 y3="2.885556"
                                 z3="2.251946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.283112"
                                 y3="1.214697"
                                 z3="-3.234803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.534213"
                                 y3="-4.056985"
                                 z3="1.258327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.067067"
                                 y3="0.809787"
                                 z3="3.540648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.974986"
                                 y3="1.222374"
                                 z3="-4.042085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.162169"
                                 y3="-4.017834"
                                 z3="-0.565258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.41306"
                                 y3="-0.975669"
                                 z3="-0.669457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.16965"
                                 y3="1.413119"
                                 z3="0.668457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.388176"
                                 y3="2.180327"
                                 z3="3.406367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.354342"
                                 y3="1.422648"
                                 z3="-4.28108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.443071"
                                 y3="-4.738765"
                                 z3="0.415987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.762842"
                                 y3="-0.644109"
                                 z3="-0.530605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.144211"
                                 y3="0.560793"
                                 z3="0.143926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.720951"
                                 y3="-1.366444"
                                 z3="-0.778841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.632554"
                                 y3="2.264216"
                                 z3="1.36042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.941762"
                                 y3="2.779249"
                                 z3="0.345238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.56362"
                                 y3="0.663241"
                                 z3="-1.153308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.369247"
                                 y3="-2.150466"
                                 z3="1.771047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.101282"
                                 y3="-0.915457"
                                 z3="2.641466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.545015"
                                 y3="0.67286"
                                 z3="-2.59053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.532275"
                                 y3="-2.080005"
                                 z3="-1.473366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.032893"
                                 y3="2.863809"
                                 z3="1.595537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.225785"
                                 y3="3.946444"
                                 z3="2.136826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.353405"
                                 y3="1.373595"
                                 z3="-3.41024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.032169"
                                 y3="-4.608813"
                                 z3="2.017404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.390122"
                                 y3="0.254797"
                                 z3="4.429017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.248553"
                                 y3="1.38857"
                                 z3="-4.845952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.862936"
                                 y3="-4.54024"
                                 z3="-1.22675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.118514"
                                 y3="-1.898026"
                                 z3="-1.18455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.460158"
                                 y3="2.3353"
                                 z3="1.186255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.958494"
                                 y3="2.692175"
                                 z3="4.190192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.701459"
                                 y3="1.742242"
                                 z3="-5.270536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.58553"
                                 y3="-5.820681"
                                 z3="0.519829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.537168"
                                 y3="-1.304235"
                                 z3="-0.936807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-7.206454"
                                 y3="0.809257"
                                 z3="0.24606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                        </bondArray>
                        <formula concise="C28H22Si"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">364.38509999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C28H22Si/c1-4-14-25(15-5-1)29(26-16-6-2-7-17-26,27-18-8-3-9-19-27)28-21-20-23-12-10-11-13-24(23)22-28/h1-22H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,27,17,20,18,21,19,22,29,28,24,23,9,12,10,13,11,14,16,7,6,15,8,3,4,5,2,1/E:(1,2,3)(4,5,6,7,8,9)(14,15,16,17,18,19)(25,26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:51SiC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s2;s6;s3;s4;s5;s3;s4;s5;s8;s7s15;s9;s10;s11;s12;s13;s14;s8;s15;s17s20;s18s21;s19s22;s23;s24s28;s6;s7;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1749531 0.1104042 0.1085695</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= 322 323 324 324 325 MxSgAt= 51 MxSgA2= 51.</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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= 24753 NPrTT= 125924 LenC2= 21047 LenP2D= 63649.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 342 RedAO= T EigKep= 4.72D-04 NBF= 342</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342</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= 321 322 322 323 324 MxSgAt= 51 MxSgA2= 51.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.59424066898</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.76903070707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.174790038090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.01913992689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.250109219826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.00445883030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.014681096593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.03572370836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031264878060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.03704113848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001317430118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.03708380421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042665735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.03709180409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007999879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.03705722055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000034583539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.03708530754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028086991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.03708203205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003275492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.03708573930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003707251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.03708585466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000115358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.03708585567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.03708585570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.03708585579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.03708585580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1368.03708586</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.362641058364e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.467305130847e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.099744373767e+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">IVT=      373648 IEndB=      373648 NGot=   402653184 MDV=   402413483</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402413483 LenY=   402296078</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">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.02626650e-02 -1.66093739e-02 -1.15239127e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="51">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="51">14 6 6 6 6 6 6 6 6 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 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001017782 -0.000428352 -0.000395955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009731950 0.005630430 0.005987542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001864390 -0.002533780 -0.005516344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001199180 -0.000015677 0.006316171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002231352 0.005964558 -0.000824281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016034442 -0.007259429 -0.006042852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013242728 0.001843658 0.000514883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004220150 -0.014486442 -0.008617487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001119062 0.007360624 -0.004548344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008230791 -0.001177918 0.002868334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005080023 0.000319177 0.007147544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000325605 -0.008090997 0.005257597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009190885 -0.000299564 -0.002964167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006649337 0.000449087 -0.007069204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005545895 0.013699616 0.008019276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014019837 0.002805971 0.001041713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001839386 0.009280356 -0.001502493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009550008 0.000754661 -0.001182009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004884733 -0.004353535 0.007075416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001819362 -0.005962560 0.007062041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007390376 0.001120458 -0.005829269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006249967 -0.003039257 -0.006377205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015789611 -0.003375824 -0.001486738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012204573 0.008994983 0.006153592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005401381 0.005455123 0.007060164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003907293 0.003043019 -0.009173720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000866061 -0.010305970 0.001483883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016502241 0.001196004 0.000106175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013949093 -0.007734313 -0.005310134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001983147 -0.002189427 -0.000544540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001369520 0.000392201 0.001040341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000717659 0.000230223 -0.002788979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000896330 -0.000037465 0.002729619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001949394 0.002092676 0.000590515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000624226 -0.002314722 -0.001177113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001883979 -0.000106763 0.001918775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001156 0.002092589 -0.001484996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001299552 0.004712719 0.002934699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001264186 0.005488442 -0.000740514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005602849 0.000574031 -0.000876564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002849095 -0.002716681 0.004051587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001732570 -0.002798134 0.004562636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003689716 0.001126169 -0.004039383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003411609 -0.002751962 -0.003532795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001250088 -0.004286136 -0.002563379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001736045 0.004466603 0.002699774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002960916 0.002531697 0.003774727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001724066 0.001739180 -0.004849170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000566208 -0.005384259 0.000409790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002883293 -0.003530501 -0.002279838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004477390 0.001815412 0.000910678</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.016502241</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005453169</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">-1368.04795429718</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.04798483648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030539297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.04798480112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000035361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.04798493700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000135882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.04798497756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.04798497943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.04798497950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.04798497947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000033</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">-1368.04798498</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.361211425038e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.385504307701e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.059611972328e+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">IVT=      373648 IEndB=      373648 NGot=   402653184 MDV=   402413483</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402413483 LenY=   402296078</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">Fock matrices will be formed incrementally for  20 cycles.</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="342">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342</array>
                     <array dataType="xsd:string" dictRef="x:label" size="342">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="342">-65.445173 -9.916309 -9.915659 -9.908086 -9.907658 -9.907532 -9.907386 -9.907345 -9.906497 -9.906470 -9.905920 -9.905751 -9.905723 -9.905641 -9.905441 -9.905213 -9.905162 -9.905076 -9.905058 -9.904970 -9.904509 -9.904188 -9.903857 -9.903782 -9.903770 -9.898417 -9.897971 -9.897667 -9.897647 -5.066553 -3.476934 -3.476882 -3.476763 -0.792367 -0.772421 -0.769547 -0.769206 -0.742109 -0.699961 -0.680935 -0.672857 -0.671602 -0.671489 -0.667314 -0.666504 -0.666026 -0.647790 -0.565918 -0.555384 -0.545558 -0.541591 -0.539862 -0.538068 -0.536697 -0.531927 -0.531623 -0.483789 -0.460534 -0.458776 -0.458217 -0.451218 -0.439624 -0.417634 -0.401194 -0.399898 -0.397488 -0.396975 -0.395344 -0.394764 -0.391527 -0.382441 -0.371230 -0.370641 -0.370617 -0.370025 -0.365933 -0.352138 -0.349210 -0.344480 -0.339640 -0.325921 -0.322129 -0.321820 -0.318840 -0.308001 -0.298218 -0.297564 -0.297303 -0.290984 -0.289186 -0.265846 -0.264417 -0.262370 -0.254941 -0.229780 -0.227401 -0.225386 -0.223672 -0.222044 -0.220324 -0.219322 -0.194557 -0.072930 -0.050031 -0.046492 -0.045350 -0.041127 -0.040674 -0.034694 -0.033694 -0.010178 0.039300 0.064310 0.070710 0.071951 0.081900 0.094721 0.100466 0.103138 0.106905 0.116431 0.118133 0.123686 0.126623 0.127425 0.128777 0.132303 0.133809 0.134902 0.137174 0.140625 0.142160 0.142852 0.144788 0.149232 0.160771 0.162481 0.166635 0.171637 0.174348 0.177659 0.179960 0.194774 0.196936 0.218051 0.218534 0.221896 0.227761 0.233201 0.235087 0.238148 0.243710 0.244140 0.251923 0.255586 0.256833 0.262436 0.264098 0.265948 0.271602 0.275419 0.279338 0.288185 0.289786 0.290953 0.295956 0.302641 0.308964 0.309970 0.317742 0.324362 0.325878 0.328798 0.343385 0.346977 0.351687 0.353252 0.356625 0.359714 0.359974 0.364983 0.366416 0.370545 0.372481 0.372979 0.376394 0.376855 0.378260 0.382510 0.385473 0.387749 0.390803 0.392247 0.395879 0.400874 0.403178 0.404656 0.409741 0.415078 0.415937 0.418747 0.423623 0.424775 0.430017 0.433093 0.435198 0.442650 0.444695 0.445874 0.450462 0.458806 0.461049 0.465666 0.467678 0.468629 0.484377 0.489117 0.496953 0.508014 0.512020 0.525577 0.535264 0.539444 0.541315 0.544650 0.552287 0.558471 0.574008 0.575575 0.577528 0.593254 0.603083 0.615718 0.619779 0.620474 0.625239 0.627919 0.633049 0.636680 0.643641 0.649515 0.653814 0.665439 0.674020 0.678220 0.684860 0.704035 0.709883 0.719814 0.728190 0.733768 0.743623 0.761164 0.766342 0.778573 0.784029 0.814957 0.830540 0.843470 0.876961 0.888022 0.899658 0.906630 0.921034 0.921996 0.926050 0.931908 0.938301 0.939912 0.959379 0.965929 0.966078 0.980503 0.989881 1.000491 1.017309 1.021967 1.034168 1.035728 1.049052 1.052848 1.059969 1.073273 1.080118 1.108243 1.129274 1.138262 1.145484 1.146800 1.151093 1.180380 1.192908 1.195423 1.207869 1.234250 1.267258 1.277502 1.291204 1.300328 1.306007 1.351346 1.368825 1.385064 1.427900 1.449058 1.490940 1.502929 1.508591 1.513913 5.184495 5.190539 5.234212 5.765144 22.312328 22.347741 22.358128 22.377160 22.482560 22.546836 22.552669 22.557135 22.566934 22.569494 22.570856 22.575439 22.580539 22.624459 22.660353 22.661105 22.664678 22.679969 22.683724 22.687726 22.688542 22.699041 22.762053 22.769614 22.784866 22.786143 22.787820 22.806767 143.152169</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="342">92.154949 15.953683 15.953215 15.955757 15.956011 15.955572 15.956011 15.956023 15.953958 15.955265 15.955510 15.955483 15.953136 15.955540 15.955741 15.954923 15.955659 15.955045 15.955658 15.955057 15.953967 15.954961 15.954949 15.954923 15.954626 15.954765 15.954989 15.955012 15.954988 13.055568 12.090136 12.090302 12.089432 1.478010 1.471598 1.486724 1.487259 1.505418 1.590374 1.564397 1.594331 1.607047 1.606127 1.633673 1.640629 1.646447 1.642846 1.509503 1.513896 1.456964 1.476322 1.461336 1.496492 1.329638 1.485340 1.498831 1.173032 0.995942 0.982186 1.100078 1.359496 1.239778 1.428123 1.339298 1.333002 1.255780 1.351019 1.357358 1.364868 1.308350 1.318265 1.204722 1.221751 1.195064 1.208567 1.341516 1.147705 1.267175 1.070643 1.348901 1.118684 1.006622 0.986658 1.204657 1.462717 1.353804 1.341997 1.347842 1.062355 1.416302 1.499370 1.479144 1.527682 1.119162 1.145536 1.119449 1.139562 1.148309 1.176680 1.215781 1.206019 1.210746 1.354520 1.336706 1.389876 1.416889 1.374101 1.357850 1.401704 1.398783 1.390434 1.568223 1.238855 1.483955 1.528792 1.470214 1.501229 1.358431 1.337239 1.202820 1.257238 1.393617 1.366198 1.331359 1.306761 1.315933 1.132761 1.159498 1.253084 1.170413 1.191408 1.199582 1.205265 1.187383 2.096987 1.300677 1.297882 1.414694 1.338037 1.447651 1.410778 1.429467 1.290230 1.021433 1.007427 0.992209 0.880566 1.112219 1.129421 1.027869 1.067354 1.077688 1.126223 1.208195 1.267070 1.365228 1.390872 1.272339 1.369970 1.447520 1.309757 1.286514 1.350945 1.244738 1.341087 1.426159 1.529977 1.501768 1.399028 1.631858 1.456789 1.590820 1.652170 1.559311 1.585138 1.594718 1.541519 1.725999 1.733539 1.565582 1.595540 1.754302 1.757809 1.550598 1.620847 1.454296 1.641005 1.809220 1.645993 2.043860 1.605505 1.716386 1.580032 1.637384 1.554195 1.904639 1.661218 1.652656 1.689665 1.870889 1.895365 2.055090 2.343676 2.175787 2.059101 1.957307 2.403814 2.269902 2.248093 2.341664 1.705704 1.936157 1.958411 2.107701 2.010835 1.986278 2.054633 1.816553 2.176704 2.075704 1.796286 1.907618 1.998131 1.991608 1.813751 2.053732 1.938566 1.946264 2.358173 2.326480 1.977043 2.121730 2.225730 2.837387 2.923004 2.154508 2.391434 2.729437 2.540306 2.548569 1.814528 2.477799 1.952224 2.232243 2.281656 2.591771 2.334943 2.597279 2.391689 2.780211 2.566258 2.653234 2.392541 2.405879 2.202737 2.216953 2.401516 2.343150 2.499145 2.615976 2.691794 2.829357 2.923060 2.806919 2.892682 2.864459 2.759169 2.971454 2.847375 2.938414 2.898862 2.952003 2.949927 2.942439 2.972755 3.001382 2.975200 3.001000 3.000809 3.013847 2.938286 3.001319 2.978283 2.981526 2.729548 2.771266 2.650513 2.655215 2.634299 2.802070 2.750675 2.598548 2.580258 2.618222 2.890360 2.737200 2.752067 2.701917 2.767211 2.746598 2.808191 2.766128 2.780024 2.843451 2.889192 2.919079 2.910889 2.908444 2.917907 9.745714 9.748631 9.765636 22.323262 57.408603 57.406588 57.405877 57.407014 57.406750 57.407156 57.406746 57.406369 57.406691 57.401627 57.407731 57.405972 57.406041 57.404801 57.392695 57.393114 57.396371 57.397735 57.398349 57.397190 57.399354 57.403271 57.399067 57.386320 57.381082 57.381935 57.383194 57.381552 370.063071</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.361211425038D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7370.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-20T22:33:37.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="342">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="342">1   Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="51">Si C C C C C C C C 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 H H H H H</array>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.14529944e-02 -2.57806897e-02 -1.28580169e-02</array>
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                         units="nonsi:debye">0.011453 -0.0257807 -0.012858</array>
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                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">364.38509999999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C28H22Si/c1-4-14-25(15-5-1)29(26-16-6-2-7-17-26,27-18-8-3-9-19-27)28-21-20-23-12-10-11-13-24(23)22-28/h1-22H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,27,17,20,18,21,19,22,29,28,24,23,9,12,10,13,11,14,16,7,6,15,8,3,4,5,2,1/E:(1,2,3)(4,5,6,7,8,9)(14,15,16,17,18,19)(25,26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:51SiC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s2;s6;s3;s4;s5;s3;s4;s5;s8;s7s15;s9;s10;s11;s12;s13;s14;s8;s15;s17s20;s18s21;s19s22;s23;s24s28;s6;s7;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000298144</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-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">147</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C28H22Si)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Si"
                        id="a1"
                        x3="0.85787"
                        y3="-0.02088"
                        z3="0.01269"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.99426"
                        y3="0.40423"
                        z3="0.25184"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.90417"
                        y3="0.84427"
                        z3="1.36332"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.44793"
                        y3="0.59451"
                        z3="-1.70201"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.07109"
                        y3="-1.91918"
                        z3="0.1419"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.99516"
                        y3="-0.43273"
                        z3="-0.26886"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.39859"
                        y3="1.60818"
                        z3="0.93067"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.38925"
                        y3="-0.11945"
                        z3="-0.1420"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.24152"
                        y3="2.22201"
                        z3="1.24234"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.83206"
                        y3="0.8053"
                        z3="-1.95915"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.35155"
                        y3="-2.66215"
                        z3="1.12024"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.33203"
                        y3="0.1508"
                        z3="2.52818"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.5290"
                        y3="0.8119"
                        z3="-2.76458"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.97639"
                        y3="-2.62232"
                        z3="-0.69884"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.77604"
                        y3="1.09881"
                        z3="0.54049"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.74617"
                        y3="1.94436"
                        z3="1.07039"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.97519"
                        y3="2.88556"
                        z3="2.25195"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.28311"
                        y3="1.2147"
                        z3="-3.2348"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.53421"
                        y3="-4.05699"
                        z3="1.25833"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.06707"
                        y3="0.80979"
                        z3="3.54065"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.97499"
                        y3="1.22237"
                        z3="-4.04209"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.16217"
                        y3="-4.01783"
                        z3="-0.56526"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.41306"
                        y3="-0.97567"
                        z3="-0.66946"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.16965"
                        y3="1.41312"
                        z3="0.66846"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.38818"
                        y3="2.18033"
                        z3="3.40637"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.35434"
                        y3="1.42265"
                        z3="-4.28108"/>
                  <atom elementType="C"
                        id="a27"
                        x3="1.44307"
                        y3="-4.73876"
                        z3="0.41599"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.76284"
                        y3="-0.64411"
                        z3="-0.53061"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-6.14421"
                        y3="0.56079"
                        z3="0.14393"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.72095"
                        y3="-1.36644"
                        z3="-0.77884"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.63255"
                        y3="2.26422"
                        z3="1.36042"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.94176"
                        y3="2.77925"
                        z3="0.34524"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.56362"
                        y3="0.66324"
                        z3="-1.15331"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.36925"
                        y3="-2.15047"
                        z3="1.77105"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.10128"
                        y3="-0.91546"
                        z3="2.64147"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.54502"
                        y3="0.67286"
                        z3="-2.59053"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.53228"
                        y3="-2.0800"
                        z3="-1.47337"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.03289"
                        y3="2.86381"
                        z3="1.59554"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.22579"
                        y3="3.94644"
                        z3="2.13683"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.35341"
                        y3="1.3736"
                        z3="-3.41024"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.03217"
                        y3="-4.60881"
                        z3="2.0174"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.39012"
                        y3="0.2548"
                        z3="4.42902"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.24855"
                        y3="1.38857"
                        z3="-4.84595"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.86294"
                        y3="-4.54024"
                        z3="-1.22675"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.11851"
                        y3="-1.89803"
                        z3="-1.18455"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.46016"
                        y3="2.3353"
                        z3="1.18626"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.95849"
                        y3="2.69218"
                        z3="4.19019"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.70146"
                        y3="1.74224"
                        z3="-5.27054"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.58553"
                        y3="-5.82068"
                        z3="0.51983"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.53717"
                        y3="-1.30424"
                        z3="-0.93681"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-7.20645"
                        y3="0.80926"
                        z3="0.24606"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
               </bondArray>
               <formula concise="C28H22Si"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">364.38509999999974</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/C28H22Si/c1-4-14-25(15-5-1)29(26-16-6-2-7-17-26,27-18-8-3-9-19-27)28-21-20-23-12-10-11-13-24(23)22-28/h1-22H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,27,17,20,18,21,19,22,29,28,24,23,9,12,10,13,11,14,16,7,6,15,8,3,4,5,2,1/E:(1,2,3)(4,5,6,7,8,9)(14,15,16,17,18,19)(25,26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:51SiC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s2;s6;s3;s4;s5;s3;s4;s5;s8;s7s15;s9;s10;s11;s12;s13;s14;s8;s15;s17s20;s18s21;s19s22;s23;s24s28;s6;s7;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/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-2484.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=000298144-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000298144</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">28 12 12 12 12 12 12 12 12 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">0 0 0 0 0 0 0 0 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 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">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 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">0.000158 0.000042 0.086302 0.024293</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">-1.320014e-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">2596.6329221251</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">342</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">796</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">342</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">102</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">102</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C28H22Si</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Si"
                                 id="a1"
                                 x3="0.81252"
                                 y3="0.00716"
                                 z3="-0.004694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.039718"
                                 y3="-0.462657"
                                 z3="-0.134196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.869802"
                                 y3="-1.227657"
                                 z3="-1.017024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.373774"
                                 y3="-0.067635"
                                 z3="1.824649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.043684"
                                 y3="1.778304"
                                 z3="-0.694129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.040475"
                                 y3="0.496016"
                                 z3="0.095715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.444971"
                                 y3="-1.813191"
                                 z3="-0.426779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.435325"
                                 y3="0.164727"
                                 z3="0.046916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.193689"
                                 y3="-2.506934"
                                 z3="-0.483018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.752398"
                                 y3="-0.197106"
                                 z3="2.154774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.343978"
                                 y3="2.196308"
                                 z3="-1.861422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.319473"
                                 y3="-0.917469"
                                 z3="-2.329443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.438557"
                                 y3="0.047591"
                                 z3="2.888989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.943353"
                                 y3="2.697698"
                                 z3="-0.08903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.823114"
                                 y3="-1.20063"
                                 z3="-0.24459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.793328"
                                 y3="-2.170368"
                                 z3="-0.480241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.93543"
                                 y3="-3.445834"
                                 z3="-1.235446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.18243"
                                 y3="-0.206613"
                                 z3="3.501372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.540409"
                                 y3="3.48466"
                                 z3="-2.408748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.06266"
                                 y3="-1.852892"
                                 z3="-3.085948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.863483"
                                 y3="0.037641"
                                 z3="4.237601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.142845"
                                 y3="3.988031"
                                 z3="-0.63222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.458915"
                                 y3="1.143896"
                                 z3="0.277131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.217468"
                                 y3="-1.533233"
                                 z3="-0.294123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.370193"
                                 y3="-3.121239"
                                 z3="-2.541667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.237678"
                                 y3="-0.087234"
                                 z3="4.547194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="1.443431"
                                 y3="4.38414"
                                 z3="-1.795664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.809449"
                                 y3="0.791391"
                                 z3="0.223077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.191813"
                                 y3="-0.558857"
                                 z3="-0.064762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.76532"
                                 y3="1.538631"
                                 z3="0.306287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.678749"
                                 y3="-2.571043"
                                 z3="-0.627886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.876934"
                                 y3="-2.768038"
                                 z3="0.535142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.496114"
                                 y3="-0.306393"
                                 z3="1.354967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.37218"
                                 y3="1.515808"
                                 z3="-2.339911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.099409"
                                 y3="0.066558"
                                 z3="-2.760996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.631751"
                                 y3="0.132318"
                                 z3="2.664486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.483929"
                                 y3="2.410587"
                                 z3="0.821104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.080672"
                                 y3="-3.203879"
                                 z3="-0.709759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.175366"
                                 y3="-4.424272"
                                 z3="-0.803443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.248825"
                                 y3="-0.309849"
                                 z3="3.7331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.010794"
                                 y3="3.785521"
                                 z3="-3.307168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.402576"
                                 y3="-1.591401"
                                 z3="-4.094738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.124717"
                                 y3="0.123285"
                                 z3="5.042846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.838919"
                                 y3="4.682049"
                                 z3="-0.147066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.163591"
                                 y3="2.177126"
                                 z3="0.496309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.508716"
                                 y3="-2.567123"
                                 z3="-0.515871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.946804"
                                 y3="-3.847022"
                                 z3="-3.126809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.568471"
                                 y3="-0.096545"
                                 z3="5.59225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.596526"
                                 y3="5.384436"
                                 z3="-2.217077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.583604"
                                 y3="1.546109"
                                 z3="0.400367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-7.254639"
                                 y3="-0.822236"
                                 z3="-0.104232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a28" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a26 a48" order="S"/>
                           <bond atomRefs2="a27 a49" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                        </bondArray>
                        <formula concise="C28H22Si"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">364.38509999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C28H22Si/c1-4-14-25(15-5-1)29(26-16-6-2-7-17-26,27-18-8-3-9-19-27)28-21-20-23-12-10-11-13-24(23)22-28/h1-22H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,27,17,20,18,21,19,22,29,28,24,23,9,12,10,13,11,14,16,7,6,15,8,3,4,5,2,1/E:(1,2,3)(4,5,6,7,8,9)(14,15,16,17,18,19)(25,26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:51SiC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s2;s6;s3;s4;s5;s3;s4;s5;s8;s7s15;s9;s10;s11;s12;s13;s14;s8;s15;s17s20;s18s21;s19s22;s23;s24s28;s6;s7;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1749531 0.1104042 0.1085695</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= 24753 NPrTT= 125924 LenC2= 21047 LenP2D= 63649.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 342 RedAO= T EigKep= 4.72D-04 NBF= 342</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342</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= 322 322 324 324 324 MxSgAt= 51 MxSgA2= 51.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.63241880145</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1367.78821327952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.155794478075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.01438263844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.226169358915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.00665307421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.007729564231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.04627337333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039620299123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.04779619021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001522816881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.04785699973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060809520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.04787216382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015164088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.04792207340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049909583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.04794368049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021607086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.04793809924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005581248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.04794441516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006315925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.04794462096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000205795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.04794462250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.04794462253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1368.04794462260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</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">-1368.04794462</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.361211853465e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.385505069842e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.059612349629e+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">IVT=      374212 IEndB=      374212 NGot=   402653184 MDV=   402412919</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402412919 LenY=   402295514</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">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    51.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     52 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=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1</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= 402652328 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 740000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 0 Test12= 2.45D-14 1.00D-09 XBig12= 8.23D+02 1.47D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 153 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 1 Test12= 2.45D-14 1.00D-09 XBig12= 1.55D+02 3.14D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 2 Test12= 2.45D-14 1.00D-09 XBig12= 7.42D-01 8.02D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 3 Test12= 2.45D-14 1.00D-09 XBig12= 2.16D-04 1.76D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">119 vectors produced by pass 4 Test12= 2.45D-14 1.00D-09 XBig12= 8.06D-08 3.02D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 2.45D-14 1.00D-09 XBig12= 9.09D-12 1.82D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.45D-14 1.00D-09 XBig12= 4.32D-15 4.34D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 751 with 156 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 327.25 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">387.784 -15.971 310.032 -0.527 1.287 283.938</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">709.049 -44.743 607.775 2.422 4.624 518.867</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">PT15017.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-20T23:36:28.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="102">-65.44517 -9.91630 -9.91565 -9.90807 -9.90766 -9.90752 -9.90738 -9.90734 -9.90649 -9.90646 -9.90592 -9.90575 -9.90571 -9.90564 -9.90544 -9.90521 -9.90516 -9.90508 -9.90505 -9.90497 -9.90450 -9.90418 -9.90386 -9.90378 -9.90376 -9.89840 -9.89797 -9.89767 -9.89765 -5.06655 -3.47694 -3.47688 -3.47676 -0.79236 -0.77242 -0.76954 -0.76920 -0.74210 -0.69995 -0.68094 -0.67286 -0.67160 -0.67149 -0.66731 -0.66650 -0.66603 -0.64778 -0.56591 -0.55538 -0.54556 -0.54159 -0.53986 -0.53807 -0.53669 -0.53193 -0.53162 -0.48378 -0.46053 -0.45877 -0.45821 -0.45121 -0.43962 -0.41763 -0.40119 -0.39990 -0.39748 -0.39697 -0.39535 -0.39476 -0.39152 -0.38244 -0.37123 -0.37064 -0.37062 -0.37002 -0.36593 -0.35213 -0.34921 -0.34447 -0.33964 -0.32592 -0.32213 -0.32182 -0.31884 -0.30800 -0.29822 -0.29756 -0.29730 -0.29097 -0.28918 -0.26584 -0.26442 -0.26237 -0.25494 -0.22978 -0.22740 -0.22539 -0.22368 -0.22204 -0.22033 -0.21932 -0.19456</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="240">-0.07292 -0.05002 -0.04649 -0.04535 -0.04113 -0.04068 -0.03470 -0.03370 -0.01017 0.03931 0.06434 0.07072 0.07197 0.08189 0.09472 0.10047 0.10315 0.10694 0.11644 0.11814 0.12368 0.12662 0.12744 0.12878 0.13231 0.13381 0.13491 0.13718 0.14063 0.14217 0.14285 0.14480 0.14923 0.16078 0.16249 0.16664 0.17164 0.17435 0.17767 0.17997 0.19480 0.19697 0.21805 0.21855 0.22189 0.22778 0.23319 0.23510 0.23815 0.24372 0.24415 0.25193 0.25558 0.25684 0.26246 0.26412 0.26597 0.27162 0.27544 0.27939 0.28820 0.28979 0.29098 0.29598 0.30266 0.30900 0.30997 0.31774 0.32438 0.32593 0.32881 0.34337 0.34699 0.35169 0.35325 0.35665 0.35973 0.36000 0.36500 0.36641 0.37056 0.37251 0.37299 0.37642 0.37691 0.37828 0.38254 0.38550 0.38778 0.39090 0.39225 0.39593 0.40089 0.40319 0.40468 0.40977 0.41509 0.41595 0.41876 0.42362 0.42479 0.43004 0.43309 0.43520 0.44265 0.44471 0.44587 0.45046 0.45881 0.46105 0.46567 0.46768 0.46862 0.48438 0.48914 0.49697 0.50802 0.51202 0.52557 0.53528 0.53944 0.54134 0.54465 0.55230 0.55846 0.57402 0.57557 0.57753 0.59325 0.60308 0.61573 0.61979 0.62048 0.62525 0.62790 0.63306 0.63667 0.64364 0.64952 0.65381 0.66545 0.67400 0.67823 0.68484 0.70402 0.70988 0.71981 0.72819 0.73376 0.74361 0.76114 0.76637 0.77856 0.78402 0.81498 0.83055 0.84345 0.87696 0.88803 0.89966 0.90663 0.92104 0.92200 0.92605 0.93194 0.93831 0.93992 0.95939 0.96595 0.96608 0.98051 0.98994 1.00050 1.01732 1.02198 1.03417 1.03573 1.04905 1.05286 1.05997 1.07328 1.08014 1.10829 1.12930 1.13827 1.14550 1.14682 1.15109 1.18034 1.19291 1.19542 1.20788 1.23423 1.26728 1.27750 1.29120 1.30033 1.30602 1.35136 1.36881 1.38507 1.42789 1.44905 1.49095 1.50293 1.50860 1.51392 5.18450 5.19056 5.23421 5.76515 22.31234 22.34774 22.35813 22.37716 22.48257 22.54684 22.55267 22.55714 22.56694 22.56950 22.57086 22.57544 22.58054 22.62447 22.66035 22.66111 22.66468 22.67997 22.68373 22.68773 22.68855 22.69905 22.76206 22.76962 22.78487 22.78614 22.78782 22.80678 143.15217</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="51">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="51">Si C C C C C C C C 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 H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="51">1.393147 -0.191357 -0.176420 -0.173653 -0.176286 -0.508284 -0.308698 0.355060 -0.328290 -0.329694 -0.326793 -0.307125 -0.305355 -0.309189 0.375262 -0.432003 -0.250861 -0.249004 -0.252735 -0.237415 -0.236834 -0.236623 -0.424513 -0.408763 -0.232995 -0.233442 -0.233532 -0.247457 -0.242131 0.256059 0.250511 0.251466 0.250228 0.251431 0.250603 0.249724 0.250079 0.235005 0.229113 0.228877 0.229669 0.226932 0.227370 0.226950 0.242949 0.237799 0.228590 0.228572 0.228701 0.227925 0.227433</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">Si C C C C C C C C 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="29">1.393147 -0.191357 -0.176420 -0.173653 -0.176286 -0.252225 -0.058187 0.355060 -0.076824 -0.079466 -0.075363 -0.056523 -0.055631 -0.059110 0.375262 -0.196998 -0.021747 -0.020127 -0.023067 -0.010483 -0.009464 -0.009673 -0.181564 -0.170963 -0.004405 -0.004869 -0.004831 -0.019533 -0.014699</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.19283731e-02 2.82467221e-02 4.88632931e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.87784243e+02 -1.59714684e+01 3.10031854e+02 -5.26899044e-01 1.28741759e+00 2.83937527e+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">-5.0187 -3.8231 -0.0010 0.0004 0.0010 4.5614 12.9074 25.1766 30.2298</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="147">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="147">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="147">12.4513 25.1032 30.1581 31.8304 36.9694 46.0943 52.1324 54.0581 57.4620 111.4574 141.8655 167.3309 180.8453 191.1851 194.6841 213.1205 224.7159 234.8169 248.0408 276.8385 378.1778 390.0262 392.9923 394.0972 397.4273 417.5410 435.5162 452.6862 479.2443 481.2130 503.5750 509.3478 521.6188 527.2740 594.2276 615.3784 615.7084 616.9922 635.6356 651.4928 672.9296 694.2222 696.6631 707.5334 708.8535 710.0156 748.4497 750.8684 753.0453 754.7473 758.9076 788.1718 836.0715 839.4150 863.2917 865.0337 868.6717 875.2529 924.4733 929.8868 931.1833 934.2606 936.4849 962.9883 982.8715 983.8801 985.1699 987.4378 987.7700 988.0432 988.5288 992.7074 999.8549 1000.3511 1001.0715 1021.8233 1022.4881 1023.3110 1023.6806 1074.2369 1074.7802 1077.4815 1088.5112 1097.3256 1100.7313 1102.1607 1133.3994 1169.5331 1172.3367 1173.2141 1173.2466 1173.3312 1197.7514 1198.6824 1200.8312 1228.0254 1253.3854 1278.9717 1310.4603 1311.2629 1315.3979 1335.7845 1363.8391 1364.6360 1365.6625 1394.8906 1417.7338 1418.4065 1419.5346 1421.1323 1426.9704 1455.1153 1470.2756 1471.3280 1471.9779 1503.7360 1570.7055 1575.5696 1576.3786 1577.2834 1591.7009 1596.3464 1596.7987 1597.3379 1633.2173 3104.1655 3110.1947 3111.8607 3112.2495 3116.9157 3117.9695 3118.2042 3118.5902 3119.4300 3124.9357 3129.4236 3129.5676 3130.1873 3140.7980 3141.3410 3141.4446 3141.7929 3142.0449 3158.4077 3158.6668 3159.1461 3161.1995</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="147">4.2004 4.4623 5.0669 4.1503 4.8196 4.8645 4.8395 4.7571 4.3151 5.2341 5.2723 4.6672 3.7431 4.8667 5.4946 5.4857 5.2323 4.8204 5.1511 5.1046 4.4019 3.1030 2.7827 2.8121 2.8328 5.6764 5.0262 4.8915 2.5714 4.3643 4.7637 6.4978 5.8576 4.6047 7.2812 6.4543 6.4553 6.4796 6.9002 3.4568 6.6747 6.6506 6.3760 1.8201 1.8462 1.9413 1.6071 1.7750 1.6102 1.3960 4.5490 2.7659 1.3382 6.0228 1.2464 1.2470 1.2437 1.4741 1.5355 1.3553 1.4199 1.3654 4.1261 1.3720 1.4082 1.4279 1.4559 3.6225 5.2243 4.8945 1.6727 1.3491 1.3093 1.3072 1.3070 2.4040 3.0538 3.0286 3.0218 1.7353 1.7155 1.7112 2.5919 2.6202 2.7944 2.7795 1.6896 1.2556 1.0923 1.0575 1.0567 1.0568 1.1293 1.1306 1.1325 2.0921 1.4785 1.7996 1.4729 1.4656 1.4456 1.8413 4.3535 4.6898 4.7882 3.8908 2.1478 2.2300 2.3107 2.2988 5.7146 2.1341 2.0190 2.0133 2.0072 3.3611 6.4831 5.4467 5.5102 5.5443 5.6443 5.7811 5.7707 5.7785 6.6561 1.0910 1.0870 1.0868 1.0864 1.0866 1.0860 1.0861 1.0865 1.0855 1.0887 1.0911 1.0912 1.0914 1.0965 1.0960 1.0958 1.0958 1.0953 1.1015 1.1015 1.1015 1.1004</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="147">0.0004 0.0017 0.0027 0.0025 0.0039 0.0061 0.0077 0.0082 0.0084 0.0383 0.0625 0.0770 0.0721 0.1048 0.1227 0.1468 0.1557 0.1566 0.1867 0.2305 0.3709 0.2781 0.2532 0.2573 0.2636 0.5831 0.5617 0.5906 0.3480 0.5954 0.7117 0.9932 0.9390 0.7543 1.5148 1.4401 1.4418 1.4533 1.6426 0.8645 1.7808 1.8884 1.8232 0.5368 0.5466 0.5766 0.5304 0.5896 0.5380 0.4685 1.5436 1.0123 0.5511 2.5004 0.5473 0.5498 0.5530 0.6654 0.7732 0.6905 0.7254 0.7022 2.1320 0.7496 0.8015 0.8144 0.8325 2.0810 3.0033 2.8152 0.9630 0.7833 0.7712 0.7707 0.7717 1.4789 1.8811 1.8686 1.8657 1.1798 1.1676 1.1705 1.8094 1.8589 1.9948 1.9894 1.2788 1.0118 0.8845 0.8576 0.8570 0.8572 0.9545 0.9571 0.9622 1.8588 1.3685 1.7344 1.4903 1.4848 1.4737 1.9358 4.7711 5.1456 5.2615 4.4604 2.5435 2.6433 2.7433 2.7354 6.8560 2.6624 2.5714 2.5679 2.5624 4.4779 9.4237 7.9664 8.0675 8.1268 8.4252 8.6798 8.6692 8.6867 10.4606 6.1938 6.1950 6.2005 6.2000 6.2195 6.2208 6.2222 6.2256 6.2236 6.2641 6.2956 6.2968 6.3002 6.3727 6.3720 6.3714 6.3727 6.3709 6.4738 6.4748 6.4768 6.4790</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="147">0.0155 0.0261 0.0474 0.0428 0.0419 0.0157 0.0426 0.0373 0.0435 0.8910 0.2744 1.2203 0.9921 1.2995 0.8238 2.4629 1.6535 0.4688 1.0443 0.2405 5.5151 0.2159 0.3039 0.1932 0.0904 12.8919 5.3790 11.0544 10.9809 32.7289 73.7111 14.7459 72.9768 44.0572 21.4925 0.2096 0.5086 1.4774 19.2324 6.2171 19.3181 16.5934 22.5420 81.8316 67.8645 23.3903 17.6572 28.6412 31.8855 44.4690 2.3330 0.1177 41.2066 6.6014 0.1607 0.4721 0.3328 15.9857 2.5347 0.0092 0.1464 0.0532 0.3352 2.6470 2.8135 0.3866 0.2651 3.1952 2.0676 0.8696 0.0047 0.1777 0.0323 0.0364 0.0326 9.9096 0.2318 3.3336 3.4330 2.4156 1.2693 0.2643 25.9013 25.8105 41.7840 44.6148 3.9502 9.9268 0.1746 0.3983 0.3717 0.2814 6.4009 6.9253 3.3305 5.1108 0.4476 11.2395 6.3534 4.3552 3.5891 8.6916 2.3390 1.1165 4.2510 0.4570 16.7163 9.3803 3.4281 21.0137 0.5694 0.5739 7.4382 8.6371 10.3694 15.9475 1.7667 0.6871 0.1210 1.8028 3.5810 0.1363 0.2212 0.1872 0.2383 10.9076 8.9383 4.8148 2.8708 2.1969 0.2064 0.5739 1.2104 4.6462 0.2530 4.8494 10.5318 2.8139 6.6309 18.7982 31.7982 62.3948 47.9132 53.5005 51.5386 22.5575 40.4171</array>
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                            dictRef="cc:rottemp"
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="147">17.91 36.12 43.39 45.80 53.19 66.32 75.01 77.78 82.67 160.36 204.11 240.75 260.20 275.07 280.11 306.63 323.32 337.85 356.87 398.31 544.11 561.16 565.43 567.02 571.81 600.75 626.61 651.31 689.52 692.36 724.53 732.84 750.49 758.63 854.96 885.39 885.87 887.71 914.54 937.35 968.19 998.83 1002.34 1017.98 1019.88 1021.55 1076.85 1080.33 1083.46 1085.91 1091.90 1134.00 1202.92 1207.73 1242.08 1244.59 1249.82 1259.29 1330.11 1337.90 1339.76 1344.19 1347.39 1385.52 1414.13 1415.58 1417.44 1420.70 1421.18 1421.57 1422.27 1428.28 1438.57 1439.28 1440.32 1470.17 1471.13 1472.31 1472.85 1545.59 1546.37 1550.25 1566.12 1578.80 1583.70 1585.76 1630.71 1682.70 1686.73 1687.99 1688.04 1688.16 1723.29 1724.63 1727.73 1766.85 1803.34 1840.15 1885.46 1886.61 1892.56 1921.89 1962.26 1963.40 1964.88 2006.93 2039.80 2040.77 2042.39 2044.69 2053.09 2093.58 2115.40 2116.91 2117.85 2163.54 2259.89 2266.89 2268.05 2269.36 2290.10 2296.78 2297.43 2298.21 2349.83 4466.20 4474.87 4477.27 4477.83 4484.54 4486.06 4486.39 4486.95 4488.16 4496.08 4502.54 4502.74 4503.64 4518.90 4519.68 4519.83 4520.33 4520.70 4544.24 4544.61 4545.30 4548.26</array>
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               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.404265</scalar>
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                             dictRef="cc:zpe.thermalcorrener"
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                     <scalar dataType="xsd:string"
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                             units="nonsi:hartree">0.429657</scalar>
                     <scalar dataType="xsd:string"
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                             units="nonsi:hartree">0.346196</scalar>
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                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-1367.643680</scalar>
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                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-1367.619232</scalar>
                     <scalar dataType="xsd:string"
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                     <scalar dataType="xsd:string"
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                             units="nonsi:hartree">-1367.701748</scalar>
                  </list>
               </property>
               <property>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:s.trans">43.745</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">36.281</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">91.052</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">95.631</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.987</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">7.575</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.985</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.183</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.978</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.977</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.735</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.976</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.663</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.975</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.543</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.607</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.940</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.243</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.615</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.911</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.779</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.624</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.883</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.465</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.866</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.320</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.634</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.852</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.216</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.635</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.847</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.183</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.644</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.821</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.649</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.803</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.788</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.662</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.766</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.744</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.678</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.716</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.553</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.517</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.758</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.760</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.485</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.989</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.761</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.483</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.432</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.900</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.796</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.393</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.811</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.355</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.788</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.296</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.712</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">30</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.838</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.292</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.707</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">31</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.859</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.649</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">32</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.864</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.229</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.635</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">33</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.877</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">34</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.190</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">36</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">0.999</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.421</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">16.757434</scalar>
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               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
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               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0303 0.0718 0.0124</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0789</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-160.8326 -161.5347 -167.0520</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.3117 0.5806 0.1667</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.3072 1.6051 -3.9123 -1.3117 0.5806 0.1667</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-73.0323 3.2808 24.1568 10.0051 -14.1108 12.6672 45.3323 10.0310 -35.0331 1.8643</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8009.4750 -3852.6936 -3619.6239 -8.0153 62.2598 44.3895 -60.6297 11.8568 -16.5777 -1944.2374 -2111.2832 -1376.1353 118.8487 -53.9829 -76.9145</array>
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                        z3="-0.778841"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.632554"
                        y3="2.264216"
                        z3="1.36042"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.941762"
                        y3="2.779249"
                        z3="0.345238"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.56362"
                        y3="0.663241"
                        z3="-1.153308"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.369247"
                        y3="-2.150466"
                        z3="1.771047"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.101282"
                        y3="-0.915457"
                        z3="2.641466"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.545015"
                        y3="0.67286"
                        z3="-2.59053"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.532275"
                        y3="-2.080005"
                        z3="-1.473366"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.032893"
                        y3="2.863809"
                        z3="1.595537"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.225785"
                        y3="3.946444"
                        z3="2.136826"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.353405"
                        y3="1.373595"
                        z3="-3.41024"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.032169"
                        y3="-4.608813"
                        z3="2.017404"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.390122"
                        y3="0.254797"
                        z3="4.429017"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.248553"
                        y3="1.38857"
                        z3="-4.845952"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.862936"
                        y3="-4.54024"
                        z3="-1.22675"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.118514"
                        y3="-1.898026"
                        z3="-1.18455"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.460158"
                        y3="2.3353"
                        z3="1.186255"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.958494"
                        y3="2.692175"
                        z3="4.190192"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.701459"
                        y3="1.742242"
                        z3="-5.270536"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.58553"
                        y3="-5.820681"
                        z3="0.519829"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.537168"
                        y3="-1.304235"
                        z3="-0.936807"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-7.206454"
                        y3="0.809257"
                        z3="0.24606"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a26 a48" order="S"/>
                  <bond atomRefs2="a27 a49" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">364.38509999999974</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C28H22Si/c1-4-14-25(15-5-1)29(26-16-6-2-7-17-26,27-18-8-3-9-19-27)28-21-20-23-12-10-11-13-24(23)22-28/h1-22H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,26,27,17,20,18,21,19,22,29,28,24,23,9,12,10,13,11,14,16,7,6,15,8,3,4,5,2,1/E:(1,2,3)(4,5,6,7,8,9)(14,15,16,17,18,19)(25,26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:51SiC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s2;s6;s3;s4;s5;s3;s4;s5;s8;s7s15;s9;s10;s11;s12;s13;s14;s8;s15;s17s20;s18s21;s19s22;s23;s24s28;s6;s7;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
