<?xml version="1.0" encoding="UTF-8"?><module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" 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-KIMIK2064</scalar>
</parameter>
<parameter dictRef="cc:jobname">
<scalar dataType="xsd:string">CBGUSER</scalar>
</parameter>
<parameter dictRef="cc:title">
<scalar dataType="xsd:string">000233881</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
</parameter>
<parameter dictRef="cc:run.date">
<scalar dataType="xsd:string">19-Dec-2017</scalar>
</parameter>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Gaussian 09</scalar>
</parameter>
<parameter dictRef="cc:program.date">
<scalar dataType="xsd:string">24-Apr-2013</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
</parameter>
</parameterList>
</module>
<module dictRef="cc:initialization" id="initialization">
<parameterList>
<parameter dictRef="cc:diffuse">
<scalar dataType="xsd:string">(6D, 10F)</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">SDD</scalar>
</parameter>
<parameter dictRef="cc:method">
<scalar dataType="xsd:string">RPBEPBE</scalar>
</parameter>
<parameter dictRef="cc:basis">
<scalar dataType="xsd:string">SDD</scalar>
</parameter>
<parameter dictRef="g:operation">
<scalar dataType="xsd:string">FOpt</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">#p</scalar>
</parameter>
<parameter dictRef="g:keyword">
<scalar dataType="xsd:string">opt=(loose,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="-0.02561" y3="-0.17214" z3="0.50191"/>
<atom elementType="C" id="a2" x3="-1.62665" y3="-0.23431" z3="1.50772"/>
<atom elementType="C" id="a3" x3="0.75667" y3="-1.89103" z3="0.54137"/>
<atom elementType="C" id="a4" x3="-0.39676" y3="0.30838" z3="-1.28362"/>
<atom elementType="C" id="a5" x3="1.13891" y3="1.08255" z3="1.26308"/>
<atom elementType="C" id="a6" x3="-2.52445" y3="-1.35767" z3="1.11591"/>
<atom elementType="C" id="a7" x3="1.93066" y3="-2.06747" z3="-0.35748"/>
<atom elementType="C" id="a8" x3="-0.96477" y3="1.68103" z3="-1.41013"/>
<atom elementType="C" id="a9" x3="0.81847" y3="1.83297" z3="2.40498"/>
<atom elementType="C" id="a10" x3="2.3859" y3="1.29312" z3="0.64594"/>
<atom elementType="C" id="a11" x3="-2.47264" y3="-2.58372" z3="1.80688"/>
<atom elementType="C" id="a12" x3="3.2378" y3="-1.86947" z3="0.12654"/>
<atom elementType="C" id="a13" x3="-0.1163" y3="2.79579" z3="-1.55331"/>
<atom elementType="C" id="a14" x3="-3.44437" y3="-1.20951" z3="0.06132"/>
<atom elementType="C" id="a15" x3="1.75136" y3="-2.45156" z3="-1.7001"/>
<atom elementType="C" id="a16" x3="-2.35742" y3="1.88195" z3="-1.40418"/>
<atom elementType="C" id="a17" x3="1.7231" y3="2.76801" z3="2.92327"/>
<atom elementType="C" id="a18" x3="3.29015" y3="2.22618" z3="1.16331"/>
<atom elementType="C" id="a19" x3="2.95977" y3="2.9651" z3="2.30377"/>
<atom elementType="C" id="a20" x3="-3.31938" y3="-3.63314" z3="1.44517"/>
<atom elementType="C" id="a21" x3="4.33617" y3="-2.04591" z3="-0.71685"/>
<atom elementType="C" id="a22" x3="-0.65349" y3="4.07668" z3="-1.68905"/>
<atom elementType="C" id="a23" x3="-4.28771" y3="-2.26311" z3="-0.29434"/>
<atom elementType="C" id="a24" x3="2.85534" y3="-2.6252" z3="-2.53692"/>
<atom elementType="C" id="a25" x3="-2.88749" y3="3.16609" z3="-1.54224"/>
<atom elementType="C" id="a26" x3="-4.22917" y3="-3.47894" z3="0.39429"/>
<atom elementType="C" id="a27" x3="4.15088" y3="-2.42254" z3="-2.05091"/>
<atom elementType="C" id="a28" x3="-2.03951" y3="4.26807" z3="-1.68678"/>
<atom elementType="H" id="a29" x3="-2.12888" y3="0.7553" z3="1.36708"/>
<atom elementType="H" id="a30" x3="-1.36561" y3="-0.28485" z3="2.58999"/>
<atom elementType="H" id="a31" x3="-0.05572" y3="-2.61918" z3="0.29278"/>
<atom elementType="H" id="a32" x3="1.02152" y3="-2.1049" z3="1.60484"/>
<atom elementType="H" id="a33" x3="-1.08686" y3="-0.46199" z3="-1.70371"/>
<atom elementType="H" id="a34" x3="0.54862" y3="0.20221" z3="-1.86925"/>
<atom elementType="H" id="a35" x3="-0.14145" y3="1.7067" z3="2.90742"/>
<atom elementType="H" id="a36" x3="2.67008" y3="0.72676" z3="-0.2466"/>
<atom elementType="H" id="a37" x3="-1.77211" y3="-2.71498" z3="2.6280"/>
<atom elementType="H" id="a38" x3="3.3932" y3="-1.57443" z3="1.16253"/>
<atom elementType="H" id="a39" x3="0.96359" y3="2.66005" z3="-1.54659"/>
<atom elementType="H" id="a40" x3="-3.49741" y3="-0.26208" z3="-0.48487"/>
<atom elementType="H" id="a41" x3="0.74888" y3="-2.61853" z3="-2.08772"/>
<atom elementType="H" id="a42" x3="-3.02894" y3="1.02678" z3="-1.28482"/>
<atom elementType="H" id="a43" x3="1.46041" y3="3.34365" z3="3.80824"/>
<atom elementType="H" id="a44" x3="4.25167" y3="2.37778" z3="0.67723"/>
<atom elementType="H" id="a45" x3="3.66278" y3="3.69192" z3="2.70582"/>
<atom elementType="H" id="a46" x3="-3.27185" y3="-4.57684" z3="1.98661"/>
<atom elementType="H" id="a47" x3="5.34299" y3="-1.89134" z3="-0.33191"/>
<atom elementType="H" id="a48" x3="0.01134" y3="4.93233" z3="-1.79673"/>
<atom elementType="H" id="a49" x3="-4.99627" y3="-2.13659" z3="-1.11156"/>
<atom elementType="H" id="a50" x3="2.70579" y3="-2.92293" z3="-3.57365"/>
<atom elementType="H" id="a51" x3="-3.96669" y3="3.30889" z3="-1.53821"/>
<atom elementType="H" id="a52" x3="-4.88781" y3="-4.29732" z3="0.11648"/>
<atom elementType="H" id="a53" x3="5.0079" y3="-2.5605" z3="-2.70439"/>
<atom elementType="H" id="a54" x3="-2.45332" y3="5.26657" z3="-1.79601"/>
</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 a6" order="S"/>
<bond atomRefs2="a2 a29" order="S"/>
<bond atomRefs2="a2 a30" order="S"/>
<bond atomRefs2="a3 a7" order="S"/>
<bond atomRefs2="a3 a31" order="S"/>
<bond atomRefs2="a3 a32" order="S"/>
<bond atomRefs2="a4 a8" order="S"/>
<bond atomRefs2="a4 a34" order="S"/>
<bond atomRefs2="a4 a33" order="S"/>
<bond atomRefs2="a5 a10" order="S"/>
<bond atomRefs2="a5 a9" order="S"/>
<bond atomRefs2="a6 a11" order="S"/>
<bond atomRefs2="a6 a14" order="S"/>
<bond atomRefs2="a7 a15" order="S"/>
<bond atomRefs2="a7 a12" order="S"/>
<bond atomRefs2="a8 a13" order="S"/>
<bond atomRefs2="a8 a16" order="S"/>
<bond atomRefs2="a9 a17" order="S"/>
<bond atomRefs2="a9 a35" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a10 a36" order="S"/>
<bond atomRefs2="a11 a20" order="S"/>
<bond atomRefs2="a11 a37" order="S"/>
<bond atomRefs2="a12 a21" order="S"/>
<bond atomRefs2="a12 a38" order="S"/>
<bond atomRefs2="a13 a22" order="S"/>
<bond atomRefs2="a13 a39" order="S"/>
<bond atomRefs2="a14 a23" order="S"/>
<bond atomRefs2="a14 a40" order="S"/>
<bond atomRefs2="a15 a24" order="S"/>
<bond atomRefs2="a15 a41" order="S"/>
<bond atomRefs2="a16 a25" order="S"/>
<bond atomRefs2="a16 a42" order="S"/>
<bond atomRefs2="a17 a19" order="S"/>
<bond atomRefs2="a17 a43" order="S"/>
<bond atomRefs2="a18 a19" order="S"/>
<bond atomRefs2="a18 a44" order="S"/>
<bond atomRefs2="a19 a45" order="S"/>
<bond atomRefs2="a20 a26" order="S"/>
<bond atomRefs2="a20 a46" order="S"/>
<bond atomRefs2="a21 a27" order="S"/>
<bond atomRefs2="a21 a47" order="S"/>
<bond atomRefs2="a22 a28" order="S"/>
<bond atomRefs2="a22 a48" order="S"/>
<bond atomRefs2="a23 a26" order="S"/>
<bond atomRefs2="a23 a49" order="S"/>
<bond atomRefs2="a24 a27" order="S"/>
<bond atomRefs2="a24 a50" order="S"/>
<bond atomRefs2="a25 a28" order="S"/>
<bond atomRefs2="a25 a51" order="S"/>
<bond atomRefs2="a26 a52" order="S"/>
<bond atomRefs2="a27 a53" order="S"/>
<bond atomRefs2="a28 a54" order="S"/>
</bondArray>
<formula concise="C27H26Si"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">352.37439999999975</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>
</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-23493.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=000233881.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">000233881</scalar>
</module>
<module cmlx:templateRef="l101.isotope2">
<array cmlx:templateRef="atom" dataType="xsd:integer" dictRef="x:x" size="54">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</array>
<array cmlx:templateRef="iatwgt" dataType="xsd:integer" dictRef="x:x" size="54">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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
<array cmlx:templateRef="atmwgt" dataType="xsd:double" dictRef="x:x" size="54">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 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 1.0078250 1.0078250 1.0078250 1.0078250</array>
<array cmlx:templateRef="nucspn" dataType="xsd:integer" dictRef="x:x" size="54">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 1 1 1 1</array>
<array cmlx:templateRef="atzeff" dataType="xsd:double" dictRef="x:x" size="54">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 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="57">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 R56 R57</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 1 1 2 2 2 3 3 3 4 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 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 28</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="57">2 3 4 5 6 29 30 7 31 32 8 33 34 9 10 11 14 12 15 13 16 17 35 18 36 20 37 21 38 22 39 23 40 24 41 25 42 19 43 19 44 45 26 46 27 47 28 48 26 49 27 50 28 51 52 53 54</array>
<array dataType="xsd:double" dictRef="cc:distance" size="57">1.8918 1.8889 1.8859 1.8734 1.4905 1.1186 1.1145 1.4891 1.1189 1.1166 1.4909 1.1163 1.1171 1.4035 1.4072 1.4083 1.4073 1.4079 1.4079 1.4082 1.4071 1.4005 1.0908 1.3985 1.0946 1.3961 1.0873 1.396 1.0883 1.3956 1.0884 1.3956 1.0949 1.3961 1.0877 1.3961 1.0939 1.3971 1.0879 1.3985 1.088 1.0882 1.3985 1.089 1.3985 1.0889 1.3992 1.0889 1.3985 1.089 1.3985 1.0889 1.398 1.0886 1.0866 1.0865 1.0864</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="96">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 A91 A92 A93 A94 A95 A96</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="96">2 2 2 3 3 4 1 1 1 6 6 29 1 1 1 7 7 31 1 1 1 8 8 33 1 1 9 2 2 11 3 3 12 4 4 13 5 5 17 5 5 18 6 6 20 7 7 21 8 8 22 6 6 23 7 7 24 8 8 25 9 9 19 10 10 19 17 17 18 11 11 26 12 12 27 13 13 28 14 14 26 15 15 27 16 16 28 20 20 23 21 21 24 22 22 25</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="96">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 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</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="96">3 4 5 4 5 5 6 29 30 29 30 30 7 31 32 31 32 32 8 33 34 33 34 34 9 10 10 11 14 14 12 15 15 13 16 16 17 35 35 18 36 36 20 37 37 21 38 38 22 39 39 23 40 40 24 41 41 25 42 42 19 43 43 19 44 44 18 45 45 26 46 46 27 47 47 28 48 48 26 49 49 27 50 50 28 51 51 23 52 52 24 53 53 25 54 54</array>
<array dataType="xsd:double" dictRef="cc:angle" size="96">108.0276 110.1932 109.3937 109.4591 110.0918 109.6548 113.2531 106.5019 108.6374 111.3012 111.2354 105.5079 114.9434 106.6695 107.0026 111.1743 111.42 105.0204 112.9479 107.5839 107.7919 111.5865 111.434 105.0872 123.1444 118.2199 118.6293 120.3321 120.7582 118.9071 120.5182 120.5007 118.9762 120.5239 120.5434 118.9286 120.7054 120.9171 118.3769 120.7002 120.6804 118.6189 120.3293 119.9562 119.7144 120.333 119.8652 119.8016 120.2995 119.897 119.7997 120.4316 119.7759 119.7924 120.3186 119.9394 119.7415 120.4455 119.7642 119.7894 120.1227 119.8915 119.9855 120.0954 119.9396 119.9651 119.7464 120.1487 120.1048 120.4217 119.7418 119.8364 120.4036 119.7329 119.8634 120.4435 119.7231 119.8334 120.3669 119.7823 119.8507 120.4118 119.7389 119.8491 120.3303 119.781 119.8887 119.5432 120.2246 120.232 119.5559 120.2252 120.2185 119.5521 120.1918 120.2561</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="147">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 D141 D142 D143 D144 D145 D146 D147</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="147">3 3 3 4 4 4 5 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 3 3 4 4 1 1 29 29 30 30 1 1 31 31 32 32 1 1 33 33 34 34 1 1 10 10 1 1 9 9 2 2 14 14 2 2 11 11 3 3 15 15 3 3 12 12 4 4 16 16 4 4 13 13 5 5 35 35 5 5 36 36 6 6 37 37 7 7 38 38 8 8 39 39 6 6 40 40 7 7 41 41 8 8 42 42 9 9 43 43 10 10 44 44 11 11 46 46 12 12 47 47 13 13 48 48 14 14 49 49 15 15 50 50 16 16 51 51</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="147">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 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 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="147">2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 19 19 19 19 19 19 19 19 26 26 26 26 27 27 27 27 28 28 28 28 26 26 26 26 27 27 27 27 28 28 28 28</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="147">6 29 30 6 29 30 6 29 30 7 31 32 7 31 32 7 31 32 8 33 34 8 33 34 8 33 34 9 10 9 10 9 10 11 14 11 14 11 14 12 15 12 15 12 15 13 16 13 16 13 16 17 35 17 35 18 36 18 36 20 37 20 37 23 40 23 40 21 38 21 38 24 41 24 41 22 39 22 39 25 42 25 42 19 43 19 43 19 44 19 44 26 46 26 46 27 47 27 47 28 48 28 48 26 49 26 49 27 50 27 50 28 51 28 51 18 45 18 45 17 45 17 45 23 52 23 52 24 53 24 53 25 54 25 54 20 52 20 52 21 53 21 53 22 54 22 54</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="147">-50.725 -173.3863 73.3974 68.8114 -53.8499 -167.0663 -170.5638 66.7749 -46.4415 171.9746 48.2565 -63.7342 51.9755 -71.7426 176.2666 -68.6273 167.6547 55.6639 63.7947 -59.7981 -172.6569 -177.5416 58.8656 -53.9932 -56.6732 179.734 66.8752 -0.0264 -179.0933 -118.5892 62.344 120.9259 -58.1409 94.2639 -86.3283 -145.7776 33.6302 -28.4296 150.9782 93.6375 -87.1781 -145.0687 34.1157 -28.2925 150.8919 88.6535 -92.097 -149.9921 29.2574 -32.8598 146.3897 -179.3349 0.3551 -0.2717 179.4184 179.4162 -0.8542 0.3063 -179.9641 179.604 -0.2486 0.1854 -179.6672 -179.5938 0.5227 -0.1777 179.9388 179.5082 -0.6777 0.3116 -179.8744 -179.54 0.1878 -0.3431 179.3846 179.1534 -1.559 -0.1081 179.1795 -179.0679 1.284 0.1934 -179.4547 0.0854 179.9053 -179.6124 0.2075 -0.1545 179.892 -179.8896 0.1569 -0.067 -179.9452 179.786 -0.0922 -0.0706 -179.9259 -179.8848 0.2599 -0.1085 179.8506 -179.3968 0.5623 0.0514 179.9433 179.9348 -0.1733 0.1342 179.9678 -179.5941 0.2396 -0.0628 179.8749 179.5852 -0.4771 0.0721 179.9667 -179.7477 0.147 -0.0377 -179.9323 179.9158 0.0212 -0.0618 -179.9029 179.8163 -0.0249 -0.1426 -179.9086 179.7125 -0.0535 0.2404 -179.7981 -179.7186 0.2429 0.0696 179.9108 -179.8222 0.019 0.1108 179.8769 -179.7226 0.0434 -0.1547 179.8837 179.9076 -0.0539</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="147">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">310</scalar>
<scalar dataType="xsd:integer" dictRef="g:allowedstep">324</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">54</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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= 25200 NPrTT= 126918 LenC2= 21967 LenP2D= 66614.</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= 340 RedAO= T EigKep= 8.28D-04 NBF= 340</array>
<array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340</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 18 out of a maximum of 310</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="156">0.00113 0.00224 0.00406 0.00902 0.00925 0.01020 0.01141 0.01560 0.01597 0.01664 0.01772 0.02003 0.02004 0.02038 0.02040 0.02055 0.02060 0.02064 0.02071 0.02076 0.02082 0.02100 0.02102 0.02103 0.02105 0.02107 0.02109 0.02109 0.02112 0.02113 0.02116 0.02118 0.02118 0.02123 0.02125 0.02127 0.02129 0.02130 0.02132 0.02140 0.02177 0.02196 0.02363 0.04326 0.04385 0.05028 0.05115 0.05489 0.05768 0.05853 0.05947 0.07267 0.09591 0.09732 0.09864 0.12382 0.13116 0.13165 0.15554 0.15915 0.15968 0.15987 0.15992 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16007 0.16011 0.16028 0.16054 0.16129 0.16722 0.19074 0.20279 0.20642 0.21209 0.21786 0.21982 0.21998 0.22000 0.22002 0.22003 0.22005 0.22020 0.22090 0.22936 0.23443 0.23482 0.23601 0.23885 0.24171 0.24724 0.25795 0.26590 0.27728 0.31652 0.31697 0.31814 0.31910 0.31971 0.32117 0.33436 0.33597 0.34331 0.34355 0.34410 0.34718 0.34852 0.34927 0.34931 0.34936 0.34939 0.34961 0.34987 0.35020 0.35034 0.35050 0.35070 0.35113 0.35175 0.35212 0.35229 0.35410 0.37642 0.41260 0.41281 0.41356 0.41473 0.41526 0.41564 0.41598 0.42830 0.44784 0.44862 0.44885 0.45173 0.45246 0.45351 0.45420 0.45684 0.45851 0.45958 0.45985 0.45996 0.46143 0.46332 0.46535 0.50690</array>
<array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="3">RFO step: Lambda=-1.76561048D-08.</array>
<list cmlx:templateRef="iterationList">
<array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
<array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00075797 0.00000040</array>
<array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000014 0.00000003</array>
</list>
</module>
<module cmlx:templateRef="l103.deltas">
<list cmlx:templateRef="delta">
<array dataType="xsd:string" dictRef="cc:variable" size="300">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 R56 R57 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 A91 A92 A93 A94 A95 A96 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 D141 D142 D143 D144 D145 D146 D147</array>
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</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>
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<array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
<array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
</list>
</module>
<module cmlx:templateRef="preddelta">
<list cmlx:templateRef="predicted">
<scalar dataType="xsd:double" dictRef="g:predchange">-4.219602e-08</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="57">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 R56 R57</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 1 1 2 2 2 3 3 3 4 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 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 28</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="57">2 3 4 5 6 29 30 7 31 32 8 33 34 9 10 11 14 12 15 13 16 17 35 18 36 20 37 21 38 22 39 23 40 24 41 25 42 19 43 19 44 45 26 46 27 47 28 48 26 49 27 50 28 51 52 53 54</array>
<array dataType="xsd:double" dictRef="cc:distance" size="57">1.9388 1.9454 1.936 1.9173 1.5176 1.1071 1.108 1.5158 1.1072 1.1072 1.52 1.1071 1.1086 1.4222 1.4248 1.4221 1.4212 1.4215 1.4224 1.4226 1.421 1.4143 1.0965 1.4133 1.0969 1.4126 1.0975 1.4131 1.0968 1.4126 1.0959 1.4132 1.0962 1.4126 1.0974 1.4138 1.0971 1.4136 1.0962 1.4145 1.0961 1.0961 1.4144 1.0962 1.4143 1.0962 1.4145 1.0962 1.4141 1.0963 1.4146 1.0962 1.4137 1.0963 1.0957 1.0957 1.0958</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="96">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 A91 A92 A93 A94 A95 A96</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="96">2 2 2 3 3 4 1 1 1 6 6 29 1 1 1 7 7 31 1 1 1 8 8 33 1 1 9 2 2 11 3 3 12 4 4 13 5 5 17 5 5 18 6 6 20 7 7 21 8 8 22 6 6 23 7 7 24 8 8 25 9 9 19 10 10 19 17 17 18 11 11 26 12 12 27 13 13 28 14 14 26 15 15 27 16 16 28 20 20 23 21 21 24 22 22 25</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="96">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 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</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="96">3 4 5 4 5 5 6 29 30 29 30 30 7 31 32 31 32 32 8 33 34 33 34 34 9 10 10 11 14 14 12 15 15 13 16 16 17 35 35 18 36 36 20 37 37 21 38 38 22 39 39 23 40 40 24 41 41 25 42 42 19 43 43 19 44 44 18 45 45 26 46 46 27 47 47 28 48 48 26 49 49 27 50 50 28 51 51 23 52 52 24 53 53 25 54 54</array>
<array dataType="xsd:double" dictRef="cc:angle" size="96">108.5009 111.4715 108.4704 108.0658 110.243 110.0773 114.6224 107.0538 106.8675 110.7684 110.1041 107.0719 115.2983 105.9956 106.7803 110.6827 110.5849 107.0644 115.8488 107.2258 106.1755 110.1103 110.6306 106.3485 121.7156 120.5612 117.723 120.9157 121.0827 118.0016 121.0802 120.9489 117.9709 121.4446 120.5943 117.957 121.3207 120.0382 118.6385 121.2193 120.1011 118.6794 121.1226 119.3384 119.5329 121.0711 119.2738 119.6551 120.9605 119.5127 119.5267 120.9989 119.1846 119.8111 121.0963 119.3295 119.5692 121.1918 119.1574 119.6429 120.0782 119.8603 120.061 120.1393 119.7384 120.1223 119.5194 120.2321 120.2483 120.2509 119.7243 120.0238 120.3117 119.6558 120.0318 120.4472 119.5807 119.9718 120.3737 119.6609 119.9627 120.2825 119.7083 120.0077 120.2165 119.7345 120.0476 119.2513 120.3595 120.3875 119.2667 120.3828 120.3491 119.2261 120.3886 120.3844</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="146">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 D141 D142 D143 D144 D145 D146</array>
<array dataType="xsd:integer" dictRef="g:atom1" size="146">3 3 3 4 4 4 5 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 3 3 4 4 1 1 29 29 30 30 1 1 31 31 32 32 1 1 33 33 34 34 1 1 10 10 1 1 9 9 2 2 14 14 2 2 11 11 3 3 15 15 3 3 12 12 4 4 16 16 4 4 13 13 5 5 35 35 5 5 36 36 6 6 37 37 7 7 38 38 8 8 39 39 6 6 40 40 7 7 41 41 8 8 42 42 9 9 43 43 10 10 44 44 11 11 46 46 12 12 47 47 13 13 48 48 14 14 49 49 15 15 50 50 16 16 51</array>
<array dataType="xsd:integer" dictRef="g:atom2" size="146">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 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 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25</array>
<array dataType="xsd:integer" dictRef="g:atom3" size="146">2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 19 19 19 19 19 19 19 19 26 26 26 26 27 27 27 27 28 28 28 28 26 26 26 26 27 27 27 27 28 28 28</array>
<array dataType="xsd:integer" dictRef="g:atom4" size="146">6 29 30 6 29 30 6 29 30 7 31 32 7 31 32 7 31 32 8 33 34 8 33 34 8 33 34 9 10 9 10 9 10 11 14 11 14 11 14 12 15 12 15 12 15 13 16 13 16 13 16 17 35 17 35 18 36 18 36 20 37 20 37 23 40 23 40 21 38 21 38 24 41 24 41 22 39 22 39 25 42 25 42 19 43 19 43 19 44 19 44 26 46 26 46 27 47 27 47 28 48 28 48 26 49 26 49 27 50 27 50 28 51 28 51 18 45 18 45 17 45 17 45 23 52 23 52 24 53 24 53 25 54 25 54 20 52 20 52 21 53 21 53 22 54 22</array>
<array dataType="xsd:double" dictRef="cc:dihed" size="146">-54.1983 -177.4685 68.0822 64.684 -58.5862 -173.0355 -173.9633 62.7666 -51.6828 175.8545 53.0423 -60.8666 54.8471 -67.9652 178.126 -65.4944 171.6933 57.7845 53.0958 -70.2852 176.338 172.2374 48.8563 -64.5205 -67.3174 169.3016 55.9247 3.3472 -176.4621 -115.3225 64.8682 125.5537 -54.2556 83.7238 -96.2728 -155.0226 24.9808 -36.7833 143.2201 94.7124 -85.2462 -145.0071 35.0343 -26.5278 153.5137 65.7575 -114.9906 -172.3845 6.8674 -55.117 124.1349 -179.8635 -0.4647 -0.049 179.3498 179.8975 -0.259 0.0807 179.9243 -179.7567 1.1495 0.2399 -178.8539 179.6923 -1.1549 -0.3043 178.8484 -179.6937 0.3306 0.266 -179.7096 179.6561 -1.1609 -0.3037 178.8793 179.542 -0.3864 0.271 -179.6574 -179.5104 -0.5396 -0.2329 178.7379 -0.0189 179.7417 -179.426 0.3347 -0.0446 179.9382 -179.8903 0.0925 0.0434 -179.5838 179.1354 -0.4917 -0.028 -179.7176 179.9475 0.2579 -0.0642 -179.8937 179.8643 0.0348 0.0864 179.4952 -179.0611 0.3477 0.1034 179.6557 -179.0776 0.4747 -0.013 179.5721 -178.9788 0.6063 0.0568 179.9098 -179.7034 0.1496 -0.0255 -179.8785 179.9917 0.1388 -0.2666 -179.7829 179.3594 -0.1569 -0.179 -179.751 179.5095 -0.0625 -0.1872 -179.8519 179.6417 -0.0231 0.2027 179.7189 -179.2043 0.3119 0.1417 179.7138 -179.4092 0.1629 0.2251 179.8899 -179.3587</array>
<array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="146">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.025608" y3="-0.17214" z3="0.50191">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a2" x3="-1.626646" y3="-0.234314" z3="1.507718">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a3" x3="0.756673" y3="-1.891029" z3="0.541371">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a4" x3="-0.396756" y3="0.308383" z3="-1.283623">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a5" x3="1.138907" y3="1.082555" z3="1.26308">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a6" x3="-2.52445" y3="-1.357668" z3="1.115908">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a7" x3="1.930662" y3="-2.067469" z3="-0.357476">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a8" x3="-0.964769" y3="1.681026" z3="-1.410131">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a9" x3="0.818474" y3="1.832971" z3="2.404977">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a10" x3="2.385895" y3="1.29312" z3="0.645935">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a11" x3="-2.472635" y3="-2.583716" z3="1.806883">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a12" x3="3.237796" y3="-1.869471" z3="0.126537">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a13" x3="-0.1163" y3="2.79579" z3="-1.553313">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a14" x3="-3.444373" y3="-1.209512" z3="0.061322">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a15" x3="1.751362" y3="-2.451559" z3="-1.700097">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a16" x3="-2.357416" y3="1.881954" z3="-1.404184">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a17" x3="1.7231" y3="2.768009" z3="2.923265">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a18" x3="3.290147" y3="2.226177" z3="1.163308">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a19" x3="2.959769" y3="2.965099" z3="2.303771">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a20" x3="-3.319381" y3="-3.633142" z3="1.445173">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a21" x3="4.336165" y3="-2.045908" z3="-0.716852">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a22" x3="-0.65349" y3="4.07668" z3="-1.689053">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a23" x3="-4.287707" y3="-2.263108" z3="-0.294341">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a24" x3="2.85534" y3="-2.6252" z3="-2.536924">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a25" x3="-2.887485" y3="3.166093" z3="-1.542239">
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</property>
</atom>
<atom elementType="C" id="a12" x3="3.362667" y3="-2.037498" z3="0.149305">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a13" x3="-0.496629" y3="2.887605" z3="-1.146257">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a14" x3="-3.643767" y3="-0.878583" z3="0.359969">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a15" x3="1.899413" y3="-2.44483" z3="-1.756954">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a16" x3="-2.379508" y3="1.629549" z3="-2.046701">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a17" x3="1.972978" y3="2.674387" z3="3.061538">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a18" x3="3.501069" y3="2.251658" z3="1.202479">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a19" x3="3.203776" y3="2.922375" z3="2.411889">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a20" x3="-3.406101" y3="-3.527885" z3="1.296183">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a21" x3="4.493496" y3="-2.209638" z3="-0.680499">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a22" x3="-1.212332" y3="4.090964" z3="-1.333699">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a23" x3="-4.597251" y3="-1.851142" z3="-0.017108">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a24" x3="3.02774" y3="-2.616698" z3="-2.589275">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a25" x3="-3.097614" y3="2.832626" z3="-2.236061">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a26" x3="-4.483005" y3="-3.182082" z3="0.446924">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a27" x3="4.332486" y3="-2.498475" z3="-2.05559">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a28" x3="-2.517843" y3="4.071176" z3="-1.877793">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a29" x3="-1.956041" y3="0.846488" z3="1.557742">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a30" x3="-1.202779" y3="-0.337134" z3="2.655482">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a31" x3="0.010162" y3="-2.631113" z3="0.204927">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a32" x3="1.076477" y3="-2.205543" z3="1.566242">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a33" x3="-0.864798" y3="-0.506612" z3="-1.765398">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a34" x3="0.672532" y3="0.375493" z3="-1.830858">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a35" x3="0.097079" y3="1.593347" z3="3.022514">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a36" x3="2.828847" y3="0.832037" z3="-0.288032">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a37" x3="-1.630913" y3="-2.831762" z3="2.341313">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a38" x3="3.500011" y3="-1.814646" z3="1.214398">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a39" x3="0.514728" y3="2.920663" z3="-0.725593">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a40" x3="-3.74981" y3="0.153989" z3="0.007413">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a41" x3="0.892744" y3="-2.554137" z3="-2.17998">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a42" x3="-2.831848" y3="0.67513" z3="-2.343612">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a43" x3="1.731382" y3="3.192926" z3="3.996659">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a44" x3="4.452402" y3="2.436605" z3="0.690376">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a45" x3="3.921392" y3="3.63109" z3="2.841061">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a46" x3="-3.311199" y3="-4.553312" z3="1.671771">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a47" x3="5.498802" y3="-2.123245" z3="-0.252096">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a48" x3="-0.748707" y3="5.045037" z3="-1.057107">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a49" x3="-5.434615" y3="-1.567241" z3="-0.665288">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a50" x3="2.888902" y3="-2.849853" z3="-3.651327">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a51" x3="-4.104552" y3="2.80253" z3="-2.668672">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a52" x3="-5.224674" y3="-3.935219" z3="0.158431">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a53" x3="5.20847" y3="-2.636192" z3="-2.699208">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a54" x3="-3.071224" y3="5.005419" z3="-2.02503">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a1 a4" order="S"/>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a2 a6" order="S"/>
<bond atomRefs2="a2 a30" order="S"/>
<bond atomRefs2="a2 a29" order="S"/>
<bond atomRefs2="a3 a7" order="S"/>
<bond atomRefs2="a3 a32" order="S"/>
<bond atomRefs2="a3 a31" order="S"/>
<bond atomRefs2="a4 a8" order="S"/>
<bond atomRefs2="a4 a34" order="S"/>
<bond atomRefs2="a4 a33" order="S"/>
<bond atomRefs2="a5 a10" order="S"/>
<bond atomRefs2="a5 a9" order="S"/>
<bond atomRefs2="a6 a11" order="S"/>
<bond atomRefs2="a6 a14" order="S"/>
<bond atomRefs2="a7 a15" order="S"/>
<bond atomRefs2="a7 a12" order="S"/>
<bond atomRefs2="a8 a13" order="S"/>
<bond atomRefs2="a8 a16" order="S"/>
<bond atomRefs2="a9 a17" order="S"/>
<bond atomRefs2="a9 a35" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a10 a36" order="S"/>
<bond atomRefs2="a11 a20" order="S"/>
<bond atomRefs2="a11 a37" order="S"/>
<bond atomRefs2="a12 a21" order="S"/>
<bond atomRefs2="a12 a38" order="S"/>
<bond atomRefs2="a13 a22" order="S"/>
<bond atomRefs2="a13 a39" order="S"/>
<bond atomRefs2="a14 a23" order="S"/>
<bond atomRefs2="a14 a40" order="S"/>
<bond atomRefs2="a15 a24" order="S"/>
<bond atomRefs2="a15 a41" order="S"/>
<bond atomRefs2="a16 a25" order="S"/>
<bond atomRefs2="a16 a42" order="S"/>
<bond atomRefs2="a17 a19" order="S"/>
<bond atomRefs2="a17 a43" order="S"/>
<bond atomRefs2="a18 a19" order="S"/>
<bond atomRefs2="a18 a44" order="S"/>
<bond atomRefs2="a19 a45" order="S"/>
<bond atomRefs2="a20 a26" order="S"/>
<bond atomRefs2="a20 a46" order="S"/>
<bond atomRefs2="a21 a27" order="S"/>
<bond atomRefs2="a21 a47" order="S"/>
<bond atomRefs2="a22 a28" order="S"/>
<bond atomRefs2="a22 a48" order="S"/>
<bond atomRefs2="a23 a26" order="S"/>
<bond atomRefs2="a23 a49" order="S"/>
<bond atomRefs2="a24 a27" order="S"/>
<bond atomRefs2="a24 a50" order="S"/>
<bond atomRefs2="a25 a28" order="S"/>
<bond atomRefs2="a25 a51" order="S"/>
<bond atomRefs2="a26 a52" order="S"/>
<bond atomRefs2="a27 a53" order="S"/>
<bond atomRefs2="a28 a54" order="S"/>
</bondArray>
<formula concise="C27H26Si"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">352.37439999999975</scalar>
</property>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1704685 0.1364815 0.1053027</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= 320 320 320 320 320 MxSgAt= 54 MxSgA2= 54.</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">54</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">54</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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= 25200 NPrTT= 126918 LenC2= 21752 LenP2D= 65536.</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= 340 RedAO= T EigKep= 9.20D-04 NBF= 340</array>
<array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340</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= 318 318 318 318 318 MxSgAt= 54 MxSgA2= 54.</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">-1331.84913262750</scalar>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1332.04864496024</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.199512332742</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1332.35614756294</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.307502602701</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1332.34651499674</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">0.009632566200</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1332.36185804914</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015343052399</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1332.36250315942</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000645110277</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1332.36254717167</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044012252</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1332.36259445479</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047283124</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1332.36262004706</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025592268</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1332.36261323217</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006814894</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1332.36262151596</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008283791</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1332.36262171932</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000203359</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1332.36262172095</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001628</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1332.36262172129</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000342</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1332.36262172136</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1332.36262172137</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
</list>
</list>
</module>
</module>
<module cmlx:templateRef="l502.footer">
<list cmlx:templateRef="scfdone">
<list>
<scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1332.36262172</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">1.327013854811e+03</scalar>
<scalar dataType="xsd:double" dictRef="cc:potener">-8.329475666677e+03</scalar>
<scalar dataType="xsd:double" dictRef="cc:eener">3.060179655790e+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=      369538 IEndB=      369538 NGot=   402653184 MDV=   402416227</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">LenX=   402416227 LenY=   402300186</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">1.76245926e-01 6.52761908e-02 2.10113510e-01</array>
</module>
<module cmlx:templateRef="l716.forces">
<list cmlx:templateRef="force">
<array dataType="xsd:integer" dictRef="x:serial" size="54">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</array>
<array dataType="xsd:integer" dictRef="x:elementType" size="54">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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
<list>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000392159 0.000438769 0.005626147</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.004092664 0.018980654 0.012962717</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.010352935 -0.018250674 0.013278574</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.005250942 -0.015423848 -0.017045681</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.003560057 -0.004354457 -0.004255666</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000611825 0.003728114 0.005152830</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002075633 -0.003763694 0.004042537</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001063253 -0.003326118 -0.004793374</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.005517963 0.000901200 0.005869337</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.006072199 -0.001310633 -0.007001060</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002385180 0.000141949 0.000946157</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000181434 0.000394629 0.003842467</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.004025251 -0.001365964 0.001027217</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000003284 0.005211593 -0.003972335</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.003196578 0.000628172 -0.001034899</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.003338281 -0.003698260 0.001148927</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.003768023 0.004030268 0.007744999</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.008327575 0.000698281 -0.004928417</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.006844866 0.006667841 0.003673355</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000456232 -0.010233552 0.005082705</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.010708492 0.001735387 0.003327508</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.005826188 0.008961101 -0.000743289</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.007049707 0.000212307 -0.008423709</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001218975 -0.002580046 -0.011061885</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.010888746 0.002000496 0.000431784</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.005958374 -0.007145904 -0.002563024</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.007632645 -0.001114011 -0.005812865</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.003154346 0.008576601 -0.000944625</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001918196 -0.005533622 0.000662789</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000227197 -0.001426409 -0.004466219</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.004659649 0.004554959 -0.000053403</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000139740 0.001730528 -0.004972089</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.002307230 0.004000565 0.002366631</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.004457655 0.001467001 0.003917255</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.003796817 -0.001156278 0.000791097</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000268743 -0.000107176 -0.001006691</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.004041846 0.000294550 0.005059102</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000059811 0.000859339 0.005220074</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.004565130 -0.001412954 -0.000746762</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002059466 -0.004521221 0.004138542</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.005991616 -0.001331683 -0.001263638</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.001550062 0.003921159 -0.004352273</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.001388284 0.003104127 0.004603248</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.005000692 0.000698173 -0.002624923</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.003464234 0.003736918 0.002071480</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.000062088 -0.004295580 0.002509256</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.004699463 0.000568889 0.001814363</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.003020984 0.003950675 -0.000641593</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.003432210 0.000557704 -0.003692454</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.000623653 -0.001533976 -0.004757350</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.005325143 0.000826423 -0.000149305</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.003823645 -0.004618446 -0.001503334</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">0.004956369 -0.000953228 -0.003771951</array>
<array dataType="xsd:double" dictRef="cc:force" size="3">-0.002532718 0.005879362 -0.000728283</array>
</list>
</list>
<list cmlx:templateRef="cartesianforce">
<scalar dataType="xsd:double" dictRef="cc:maxforce">0.018980654</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005142398</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">-1332.37964392642</scalar>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1332.37966200705</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018080631</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1332.37966199401</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000013037</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1332.37966205730</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063284</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1332.37966207304</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015743</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1332.37966207422</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001175</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1332.37966207416</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000055</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1332.37966207424</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</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">-1332.37966207</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">1.325615651881e+03</scalar>
<scalar dataType="xsd:double" dictRef="cc:potener">-8.223943559032e+03</scalar>
<scalar dataType="xsd:double" dictRef="cc:eener">3.008220779198e+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=      369538 IEndB=      369538 NGot=   402653184 MDV=   402416227</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">LenX=   402416227 LenY=   402300186</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="340">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</array>
<array dataType="xsd:string" dictRef="x:label" size="340">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
<array dataType="xsd:double" dictRef="g:orbitalener" size="340">-65.446738 -9.917836 -9.916545 -9.913622 -9.909675 -9.908350 -9.908048 -9.907715 -9.906492 -9.904270 -9.903758 -9.903333 -9.903058 -9.901917 -9.901253 -9.901226 -9.900906 -9.900119 -9.900101 -9.899718 -9.899310 -9.898981 -9.898591 -9.897380 -9.894538 -9.890049 -9.887949 -9.886549 -5.067282 -3.477845 -3.477634 -3.477476 -0.774731 -0.773366 -0.772169 -0.769616 -0.702053 -0.693491 -0.690718 -0.674402 -0.672944 -0.670426 -0.669409 -0.666123 -0.623740 -0.609100 -0.606481 -0.543868 -0.542904 -0.541871 -0.541119 -0.537316 -0.524632 -0.520510 -0.518090 -0.471645 -0.455727 -0.454520 -0.452025 -0.426056 -0.410062 -0.408960 -0.406361 -0.404543 -0.401783 -0.401330 -0.396223 -0.395588 -0.374155 -0.372925 -0.370469 -0.368997 -0.366220 -0.362890 -0.361020 -0.354765 -0.344482 -0.338481 -0.336543 -0.332150 -0.328278 -0.323404 -0.316284 -0.303724 -0.301131 -0.298476 -0.298055 -0.294463 -0.292794 -0.290233 -0.277414 -0.277073 -0.263475 -0.229245 -0.228060 -0.223383 -0.220979 -0.218386 -0.214255 -0.202576 -0.199265 -0.049753 -0.042358 -0.037327 -0.035674 -0.033466 -0.031643 -0.029182 -0.027585 0.058163 0.062076 0.067292 0.072266 0.085180 0.089475 0.090906 0.093526 0.100109 0.104299 0.112486 0.119449 0.121315 0.125556 0.129625 0.131164 0.132270 0.134325 0.137453 0.137505 0.140796 0.141370 0.144601 0.145033 0.145986 0.150385 0.155698 0.157211 0.162273 0.167952 0.175645 0.177350 0.182672 0.187144 0.198568 0.203625 0.206597 0.216225 0.226560 0.227656 0.229954 0.233181 0.239903 0.241275 0.244983 0.257259 0.258730 0.265399 0.271843 0.272175 0.275819 0.281709 0.284314 0.289205 0.291081 0.295938 0.299505 0.303952 0.306004 0.310344 0.312975 0.321616 0.325867 0.332396 0.336408 0.337764 0.340754 0.346994 0.351884 0.359795 0.360916 0.363256 0.364571 0.366767 0.370706 0.373277 0.376007 0.376581 0.378204 0.382704 0.388161 0.389674 0.392678 0.395936 0.397235 0.402383 0.403459 0.410342 0.411367 0.414625 0.417946 0.421438 0.424842 0.427743 0.431578 0.433907 0.441440 0.442376 0.444505 0.451533 0.457219 0.459447 0.466141 0.474979 0.480584 0.482879 0.494496 0.496693 0.503378 0.510835 0.514304 0.530471 0.539843 0.550802 0.562351 0.572917 0.578994 0.590306 0.599593 0.606876 0.609008 0.616302 0.620255 0.624270 0.627263 0.628130 0.631938 0.637158 0.641879 0.652816 0.658790 0.659939 0.673081 0.674683 0.680275 0.691264 0.701698 0.715221 0.725161 0.745392 0.749453 0.755814 0.763272 0.769186 0.798823 0.814671 0.828474 0.842372 0.860252 0.883207 0.909310 0.915757 0.917029 0.918644 0.921949 0.925520 0.934905 0.938349 0.947724 0.960473 0.965495 0.981852 0.993792 1.006353 1.018956 1.027486 1.028399 1.043934 1.052098 1.060647 1.077426 1.085270 1.087932 1.115626 1.119306 1.131593 1.136964 1.151536 1.166915 1.183259 1.190607 1.211688 1.216021 1.226921 1.247922 1.260858 1.282339 1.314027 1.334389 1.345736 1.354489 1.374708 1.380749 1.402960 1.436615 1.495666 1.501559 1.526785 1.531398 5.075917 5.151227 5.178225 5.702994 22.330067 22.338754 22.358185 22.370418 22.541704 22.547402 22.548072 22.549745 22.558374 22.561813 22.566594 22.577320 22.636125 22.639026 22.645753 22.659924 22.676444 22.676976 22.680098 22.688002 22.698679 22.703521 22.713075 22.781446 22.784063 22.785254 22.793894 143.078044</array>
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</module>
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</module>
</module>
</module>
<module dictRef="cc:finalization" id="finalization">
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</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2017-12-19T03:04:46.000+01:00</scalar>
</property>
<property>
<module cmlx:templateRef="l601.grossorbpop">
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</module>
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<array dataType="xsd:string" dictRef="cc:elementType" size="54">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 H H H H 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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</module>
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<scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
<scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
<scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
<scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
<scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
<scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
<scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
<scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
<scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
<scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
<scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
<scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
<scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
<scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
<scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
<scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
<scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
<scalar dataType="xsd:string" dictRef="x:label">26  C  1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
<scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
<scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
<scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
<scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
<scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
<scalar dataType="xsd:string" dictRef="x:label">27  C  1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
<scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
<scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
<scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
<scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
<scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
<scalar dataType="xsd:string" dictRef="x:label">28  C  1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
<scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
<scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
<scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
<scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
<scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
<scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
<scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
</list>
</module>
<array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
</module>
</property>
<property>
<module cmlx:templateRef="l601.grossorbpop">
<array dataType="xsd:integer" dictRef="cc:serial" size="340">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</array>
<array dataType="xsd:string" delimiter="|" dictRef="x:label" size="340">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  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|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|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S</array>
<matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="340">0.74957 1.22050 0.89744 1.08280 0.80112 0.34592 1.97338 1.97386 1.97428 0.01072 0.01051 0.01035 0.43217 0.43621 0.43880 0.13762 0.12717 0.14366 1.17417 0.81419 0.69318 0.88113 0.90828 0.89564 0.91511 0.21296 0.21969 0.25115 1.17418 0.81420 0.69398 0.87745 0.88991 0.92798 0.89748 0.17088 0.26070 0.22288 1.17417 0.81420 0.69287 0.87833 0.90924 0.87688 0.93114 0.24430 0.14845 0.27420 1.17440 0.81395 0.72744 0.65350 0.89276 0.83305 0.86562 0.03122 0.15764 -0.01942 1.17443 0.81393 0.75380 0.40385 0.85493 0.89861 0.81240 -0.06229 -0.21156 0.04083 1.17443 0.81393 0.75416 0.40335 0.90502 0.75859 0.90355 -0.20572 0.19430 -0.21694 1.17444 0.81396 0.75430 0.40571 0.88883 0.89914 0.77749 -0.16266 -0.22117 0.14557 1.17441 0.81401 0.75286 0.56677 0.90522 0.82121 0.87566 0.17332 0.11693 0.11623 1.17441 0.81395 0.75333 0.56515 0.88273 0.82594 0.89259 0.03841 0.15369 0.23482 1.17438 0.81404 0.75057 0.55246 0.88206 0.90235 0.82966 0.18350 0.05624 0.25200 1.17439 0.81403 0.75130 0.55093 0.90922 0.77294 0.92894 0.03500 0.24127 0.22522 1.17438 0.81400 0.75130 0.56179 0.91657 0.90783 0.78962 0.22535 -0.00049 0.22849 1.17439 0.81401 0.75236 0.55342 0.86437 0.93114 0.81744 0.09477 0.21684 0.19751 1.17439 0.81404 0.75072 0.55259 0.93241 0.77646 0.90439 0.17303 0.23921 0.07028 1.17440 0.81403 0.75183 0.55197 0.89080 0.92959 0.79076 0.12909 0.18413 0.23925 1.17442 0.81411 0.75373 0.53244 0.88529 0.83011 0.88737 0.01269 0.17499 0.17820 1.17442 0.81410 0.75431 0.53145 0.90405 0.82410 0.87458 0.18290 0.13495 0.05927 1.17443 0.81415 0.75574 0.54234 0.89433 0.83286 0.87203 0.08926 0.19262 0.06865 1.17442 0.81414 0.75515 0.52218 0.86360 0.92601 0.81301 0.04378 0.16240 0.16351 1.17442 0.81414 0.75527 0.52045 0.93407 0.75844 0.90957 0.14047 0.24011 -0.01296 1.17442 0.81413 0.75535 0.52465 0.89326 0.93219 0.77636 0.02703 0.12670 0.21555 1.17442 0.81413 0.75520 0.52052 0.87861 0.90645 0.81702 0.16854 -0.02545 0.22401 1.17442 0.81414 0.75518 0.52216 0.91368 0.75937 0.92953 -0.04062 0.24631 0.16250 1.17442 0.81413 0.75492 0.52042 0.90874 0.91196 0.78164 0.18098 -0.04482 0.23203 1.17441 0.81418 0.75327 0.53945 0.87588 0.91354 0.81606 0.13503 0.06685 0.16227 1.17441 0.81419 0.75334 0.53637 0.92553 0.76837 0.91133 0.08080 0.24337 0.04221 1.17441 0.81418 0.75349 0.53581 0.89389 0.92654 0.78468 0.05655 0.09934 0.21195 0.50480 0.23046 0.50615 0.25434 0.50491 0.23015 0.50605 0.25987 0.50702 0.25097 0.50413 0.22963 0.51985 0.24355 0.51661 0.23386 0.51680 0.25505 0.51591 0.24142 0.51530 0.23124 0.51589 0.23120 0.51630 0.25861 0.51692 0.24313 0.51613 0.25735 0.51606 0.25274 0.51595 0.25490 0.51641 0.25827 0.51635 0.25871 0.51638 0.25920 0.51644 0.25825 0.51637 0.25935 0.51660 0.25839 0.51605 0.25641 0.51602 0.25693 0.51619 0.25749</matrix>
</module>
</property>
<property>
<module cmlx:templateRef="l601.mullik">
<scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
<scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
<list cmlx:templateRef="row">
<array dataType="xsd:integer" dictRef="cc:serial" size="54">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="54">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 H H H H 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="54">1.233935 -0.965479 -0.929639 -0.943787 -0.130155 0.521060 0.515321 0.524396 -0.316608 -0.335036 -0.397268 -0.403248 -0.368837 -0.416248 -0.387516 -0.455834 -0.243364 -0.254135 -0.236407 -0.238205 -0.233994 -0.239628 -0.233460 -0.236678 -0.234426 -0.250944 -0.249909 -0.250847 0.264738 0.239513 0.264942 0.234075 0.242008 0.266237 0.236599 0.249522 0.228155 0.242666 0.253463 0.252907 0.225093 0.239948 0.226519 0.231198 0.229152 0.225322 0.224941 0.224418 0.225309 0.224278 0.225015 0.227549 0.227049 0.226324</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">1.85012299e-01 9.01970275e-02 2.08391542e-01</array>
</module>
</property>
<property dictRef="cc:forces">
<scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
</property>
<property dictRef="cc:multipole">
<list cmlx:templateRef="multipole">
<array dataType="xsd:double" dictRef="cc:dipole" size="3">0.4703 0.2293 0.5297</array>
<scalar dataType="xsd:double" dictRef="x:dipole">0.7445</scalar>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-161.5327 -168.1350 -168.1498</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.9985 5.2434 4.8031</array>
<array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.4065 -2.1959 -2.2106 4.9985 5.2434 4.8031</array>
<array dataType="xsd:double" dictRef="cc:octapole" size="10">34.4468 43.1298 6.1275 -26.8804 15.3643 -50.8671 18.5016 -7.6278 18.1064 16.1879</array>
<array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7193.8920 -5549.5802 -2740.5685 43.3811 89.9679 182.5267 -72.3518 -119.5991 163.6260 -2086.5537 -1730.5616 -1351.2364 54.6139 34.2657 -32.2050</array>
</list>
</property>
</propertyList>
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
<scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
<scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1332.3796621</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.302E-9</scalar>
<scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.4E-6</scalar>
<scalar dataType="xsd:string" dictRef="x:Quadrupole">3.2761172,-1.6325624,-1.6435548,3.716287,3.89833,3.5710231</scalar>
<scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C27H26Si1)]</scalar>
<array dataType="xsd:double" dictRef="cc:dipole" size="3" units="nonsi:debye">0.1850123 0.090197 0.2083915</array>
<array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
</module>
</module>
<molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
<atomArray>
<atom elementType="Si" id="a1" x3="0.08130302" y3="-0.16285052" z3="0.52152532">
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.0" size="3">-0.000003353 -0.000021410 0.000025306</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.1" size="3">0.000016365 -0.000002634 -0.000009932</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.2" size="3">-0.000000126 0.000005187 0.000012326</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.3" size="3">-0.000004559 -0.000001499 -0.000031433</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.4" size="3">-0.000028167 0.000019225 0.000029366</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.5" size="3">-0.000020430 0.000022489 -0.000015702</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.6" size="3">0.000004980 0.000007651 -0.000004839</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.7" size="3">0.000005558 0.000006360 0.000018958</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.8" size="3">0.000009831 0.000003504 -0.000007439</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.9" size="3">0.000008148 -0.000008328 -0.000015132</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.10" size="3">-0.000003981 -0.000023974 0.000002824</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.11" size="3">-0.000003263 -0.000003039 0.000003543</array>
</property>
<property dictRef="cc:force">
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<property dictRef="cc:force">
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<property dictRef="cc:force">
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<property dictRef="cc:force">
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<property dictRef="cc:force">
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</property>
<property dictRef="cc:force">
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</property>
<property dictRef="cc:force">
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</property>
<property dictRef="cc:force">
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</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.20" size="3">0.000002437 -0.000001082 0.000002860</array>
</property>
<property dictRef="cc:force">
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</property>
<property dictRef="cc:force">
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<property dictRef="cc:force">
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<property dictRef="cc:force">
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<property dictRef="cc:force">
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<property dictRef="cc:force">
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<property dictRef="cc:force">
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<property dictRef="cc:force">
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<property dictRef="cc:force">
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<property dictRef="cc:force">
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<property dictRef="cc:force">
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<property dictRef="cc:force">
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<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.37" size="3">0.000000935 0.000001751 0.000002255</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.38" size="3">0.000001997 -0.000009513 -0.000006876</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.39" size="3">-0.000001188 -0.000000662 -0.000007772</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.40" size="3">0.000003463 -0.000003246 0.000000547</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.41" size="3">-0.000000930 -0.000004218 0.000002760</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.42" size="3">-0.000002088 0.000004413 -0.000001773</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.43" size="3">-0.000001110 0.000002986 0.000000176</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.44" size="3">-0.000002710 0.000003253 -0.000000273</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.45" size="3">-0.000000911 -0.000000658 0.000001051</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.46" size="3">0.000000530 0.000001653 0.000004027</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.47" size="3">-0.000004138 -0.000001417 -0.000005778</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.48" size="3">0.000002520 0.000001206 -0.000000442</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.49" size="3">0.000001649 -0.000001652 0.000003574</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.50" size="3">0.000000293 -0.000000355 -0.000004674</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.51" size="3">0.000003049 -0.000003297 0.000001761</array>
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<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.52" size="3">0.000001793 -0.000000503 0.000004434</array>
</property>
<property dictRef="cc:force">
<array dataType="xsd:double" id="a1.53" size="3">-0.000001686 -0.000001927 -0.000004870</array>
</property>
</atom>
<atom elementType="C" id="a2" x3="-1.52429192" y3="-0.1716632" z3="1.60816431"/>
<atom elementType="C" id="a3" x3="0.83225515" y3="-1.957479" z3="0.51514795"/>
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<atom elementType="C" id="a5" x3="1.32773398" y3="1.07510398" z3="1.28951513"/>
<atom elementType="C" id="a6" x3="-2.55312881" y3="-1.21289654" z3="1.2076408"/>
<atom elementType="C" id="a7" x3="2.04539701" y3="-2.1488758" z3="-0.37332072"/>
<atom elementType="C" id="a8" x3="-1.06908793" y3="1.63335561" z3="-1.49705632"/>
<atom elementType="C" id="a9" x3="1.04860668" y3="1.76071088" z3="2.50389584"/>
<atom elementType="C" id="a10" x3="2.57297314" y3="1.34020966" z3="0.64979924"/>
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<bondArray>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a1 a4" order="S"/>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a2 a6" order="S"/>
<bond atomRefs2="a2 a30" order="S"/>
<bond atomRefs2="a2 a29" order="S"/>
<bond atomRefs2="a3 a7" order="S"/>
<bond atomRefs2="a3 a32" order="S"/>
<bond atomRefs2="a3 a31" order="S"/>
<bond atomRefs2="a4 a8" order="S"/>
<bond atomRefs2="a4 a34" order="S"/>
<bond atomRefs2="a4 a33" order="S"/>
<bond atomRefs2="a5 a10" order="S"/>
<bond atomRefs2="a5 a9" order="S"/>
<bond atomRefs2="a6 a11" order="S"/>
<bond atomRefs2="a6 a14" order="S"/>
<bond atomRefs2="a7 a15" order="S"/>
<bond atomRefs2="a7 a12" order="S"/>
<bond atomRefs2="a8 a13" order="S"/>
<bond atomRefs2="a8 a16" order="S"/>
<bond atomRefs2="a9 a17" order="S"/>
<bond atomRefs2="a9 a35" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a10 a36" order="S"/>
<bond atomRefs2="a11 a20" order="S"/>
<bond atomRefs2="a11 a37" order="S"/>
<bond atomRefs2="a12 a21" order="S"/>
<bond atomRefs2="a12 a38" order="S"/>
<bond atomRefs2="a13 a22" order="S"/>
<bond atomRefs2="a13 a39" order="S"/>
<bond atomRefs2="a14 a23" order="S"/>
<bond atomRefs2="a14 a40" order="S"/>
<bond atomRefs2="a15 a24" order="S"/>
<bond atomRefs2="a15 a41" order="S"/>
<bond atomRefs2="a16 a25" order="S"/>
<bond atomRefs2="a16 a42" order="S"/>
<bond atomRefs2="a17 a19" order="S"/>
<bond atomRefs2="a17 a43" order="S"/>
<bond atomRefs2="a18 a19" order="S"/>
<bond atomRefs2="a18 a44" order="S"/>
<bond atomRefs2="a19 a45" order="S"/>
<bond atomRefs2="a20 a26" order="S"/>
<bond atomRefs2="a20 a46" order="S"/>
<bond atomRefs2="a21 a27" order="S"/>
<bond atomRefs2="a21 a47" order="S"/>
<bond atomRefs2="a22 a28" order="S"/>
<bond atomRefs2="a22 a48" order="S"/>
<bond atomRefs2="a23 a26" order="S"/>
<bond atomRefs2="a23 a49" order="S"/>
<bond atomRefs2="a24 a27" order="S"/>
<bond atomRefs2="a24 a50" order="S"/>
<bond atomRefs2="a25 a28" order="S"/>
<bond atomRefs2="a25 a51" order="S"/>
<bond atomRefs2="a26 a52" order="S"/>
<bond atomRefs2="a27 a53" order="S"/>
<bond atomRefs2="a28 a54" order="S"/>
</bondArray>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">352.37439999999975</scalar>
</property>
</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-KIMIK2064</scalar>
</parameter>
<parameter dictRef="cc:jobname">
<scalar dataType="xsd:string">CBGUSER</scalar>
</parameter>
<parameter dictRef="cc:title">
<scalar dataType="xsd:string">000233881</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
</parameter>
<parameter dictRef="cc:run.date">
<scalar dataType="xsd:string">19-Dec-2017</scalar>
</parameter>
<parameter dictRef="cc:program">
<scalar dataType="xsd:string">Gaussian 09</scalar>
</parameter>
<parameter dictRef="cc:program.date">
<scalar dataType="xsd:string">24-Apr-2013</scalar>
</parameter>
<parameter dictRef="cc:version">
<scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
</parameter>
</parameterList>
</module>
<module dictRef="cc:initialization" id="initialization">
<parameterList>
<parameter dictRef="cc:degfreedom">
<scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">156</scalar>
</parameter>
<parameter dictRef="cc:frameworkgroup">
<scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C27H26Si)]</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>
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<atom elementType="C" id="a3" x3="0.83226" y3="-1.95748" z3="0.51515"/>
<atom elementType="C" id="a4" x3="-0.30502" y3="0.33282" z3="-1.30964"/>
<atom elementType="C" id="a5" x3="1.32773" y3="1.0751" z3="1.28952"/>
<atom elementType="C" id="a6" x3="-2.55313" y3="-1.2129" z3="1.20764"/>
<atom elementType="C" id="a7" x3="2.0454" y3="-2.14888" z3="-0.37332"/>
<atom elementType="C" id="a8" x3="-1.06909" y3="1.63336" z3="-1.49706"/>
<atom elementType="C" id="a9" x3="1.04861" y3="1.76071" z3="2.5039"/>
<atom elementType="C" id="a10" x3="2.57297" y3="1.34021" z3="0.6498"/>
<atom elementType="C" id="a11" x3="-2.45378" y3="-2.55399" z3="1.67036"/>
<atom elementType="C" id="a12" x3="3.36267" y3="-2.0375" z3="0.14931"/>
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<atom elementType="C" id="a14" x3="-3.64377" y3="-0.87858" z3="0.35997"/>
<atom elementType="C" id="a15" x3="1.89941" y3="-2.44483" z3="-1.75695"/>
<atom elementType="C" id="a16" x3="-2.37951" y3="1.62955" z3="-2.0467"/>
<atom elementType="C" id="a17" x3="1.97298" y3="2.67439" z3="3.06154"/>
<atom elementType="C" id="a18" x3="3.50107" y3="2.25166" z3="1.20248"/>
<atom elementType="C" id="a19" x3="3.20378" y3="2.92238" z3="2.41189"/>
<atom elementType="C" id="a20" x3="-3.4061" y3="-3.52789" z3="1.29618"/>
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<atom elementType="C" id="a24" x3="3.02774" y3="-2.6167" z3="-2.58928"/>
<atom elementType="C" id="a25" x3="-3.09761" y3="2.83263" z3="-2.23606"/>
<atom elementType="C" id="a26" x3="-4.48301" y3="-3.18208" z3="0.44692"/>
<atom elementType="C" id="a27" x3="4.33249" y3="-2.49848" z3="-2.05559"/>
<atom elementType="C" id="a28" x3="-2.51784" y3="4.07118" z3="-1.87779"/>
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<atom elementType="H" id="a31" x3="0.01016" y3="-2.63111" z3="0.20493"/>
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<atom elementType="H" id="a34" x3="0.67253" y3="0.37549" z3="-1.83086"/>
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<atom elementType="H" id="a44" x3="4.4524" y3="2.43661" z3="0.69038"/>
<atom elementType="H" id="a45" x3="3.92139" y3="3.63109" z3="2.84106"/>
<atom elementType="H" id="a46" x3="-3.3112" y3="-4.55331" z3="1.67177"/>
<atom elementType="H" id="a47" x3="5.4988" y3="-2.12324" z3="-0.2521"/>
<atom elementType="H" id="a48" x3="-0.74871" y3="5.04504" z3="-1.05711"/>
<atom elementType="H" id="a49" x3="-5.43461" y3="-1.56724" z3="-0.66529"/>
<atom elementType="H" id="a50" x3="2.8889" y3="-2.84985" z3="-3.65133"/>
<atom elementType="H" id="a51" x3="-4.10455" y3="2.80253" z3="-2.66867"/>
<atom elementType="H" id="a52" x3="-5.22467" y3="-3.93522" z3="0.15843"/>
<atom elementType="H" id="a53" x3="5.20847" y3="-2.63619" z3="-2.69921"/>
<atom elementType="H" id="a54" x3="-3.07122" y3="5.00542" z3="-2.02503"/>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a1 a4" order="S"/>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a2 a6" order="S"/>
<bond atomRefs2="a2 a30" order="S"/>
<bond atomRefs2="a2 a29" order="S"/>
<bond atomRefs2="a3 a7" order="S"/>
<bond atomRefs2="a3 a32" order="S"/>
<bond atomRefs2="a3 a31" order="S"/>
<bond atomRefs2="a4 a8" order="S"/>
<bond atomRefs2="a4 a34" order="S"/>
<bond atomRefs2="a4 a33" order="S"/>
<bond atomRefs2="a5 a10" order="S"/>
<bond atomRefs2="a5 a9" order="S"/>
<bond atomRefs2="a6 a11" order="S"/>
<bond atomRefs2="a6 a14" order="S"/>
<bond atomRefs2="a7 a15" order="S"/>
<bond atomRefs2="a7 a12" order="S"/>
<bond atomRefs2="a8 a13" order="S"/>
<bond atomRefs2="a8 a16" order="S"/>
<bond atomRefs2="a9 a17" order="S"/>
<bond atomRefs2="a9 a35" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a10 a36" order="S"/>
<bond atomRefs2="a11 a20" order="S"/>
<bond atomRefs2="a11 a37" order="S"/>
<bond atomRefs2="a12 a21" order="S"/>
<bond atomRefs2="a12 a38" order="S"/>
<bond atomRefs2="a13 a22" order="S"/>
<bond atomRefs2="a13 a39" order="S"/>
<bond atomRefs2="a14 a23" order="S"/>
<bond atomRefs2="a14 a40" order="S"/>
<bond atomRefs2="a15 a24" order="S"/>
<bond atomRefs2="a15 a41" order="S"/>
<bond atomRefs2="a16 a25" order="S"/>
<bond atomRefs2="a16 a42" order="S"/>
<bond atomRefs2="a17 a19" order="S"/>
<bond atomRefs2="a17 a43" order="S"/>
<bond atomRefs2="a18 a19" order="S"/>
<bond atomRefs2="a18 a44" order="S"/>
<bond atomRefs2="a19 a45" order="S"/>
<bond atomRefs2="a20 a26" order="S"/>
<bond atomRefs2="a20 a46" order="S"/>
<bond atomRefs2="a21 a27" order="S"/>
<bond atomRefs2="a21 a47" order="S"/>
<bond atomRefs2="a22 a28" order="S"/>
<bond atomRefs2="a22 a48" order="S"/>
<bond atomRefs2="a23 a26" order="S"/>
<bond atomRefs2="a23 a49" order="S"/>
<bond atomRefs2="a24 a27" order="S"/>
<bond atomRefs2="a24 a50" order="S"/>
<bond atomRefs2="a25 a28" order="S"/>
<bond atomRefs2="a25 a51" order="S"/>
<bond atomRefs2="a26 a52" order="S"/>
<bond atomRefs2="a27 a53" order="S"/>
<bond atomRefs2="a28 a54" order="S"/>
</bondArray>
<formula concise="C27H26Si"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">352.37439999999975</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>
</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-24651.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=000233881-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">000233881</scalar>
</module>
<module cmlx:templateRef="l101.isotope2">
<array cmlx:templateRef="atom" dataType="xsd:integer" dictRef="x:x" size="54">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</array>
<array cmlx:templateRef="iatwgt" dataType="xsd:integer" dictRef="x:x" size="54">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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
<array cmlx:templateRef="atmwgt" dataType="xsd:double" dictRef="x:x" size="54">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 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 1.0078250 1.0078250 1.0078250 1.0078250</array>
<array cmlx:templateRef="nucspn" dataType="xsd:integer" dictRef="x:x" size="54">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 1 1 1 1</array>
<array cmlx:templateRef="atzeff" dataType="xsd:double" dictRef="x:x" size="54">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 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">0.000125 0.000028 0.067284 0.023615</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">-6.601011e-06</scalar>
</list>
</module>
<module cmlx:templateRef="l103.catchall">
<list cmlx:templateRef="l103.discard">
<scalar dataType="xsd:string" dictRef="x:discard"/>
</list>
</module>
</module>
</module>
</module>
<module dictRef="cc:calculation" id="calculation">
<module dictRef="cc:userDefinedModule" id="otherComponents">
<module cmlx:templateRef="l301">
<module cmlx:templateRef="l301.basis">
<scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
<scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
<module cmlx:templateRef="ernie">
<scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
<scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
<scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
</module>
<scalar dataType="xsd:double" dictRef="cc:nucrepener">2557.7274433438</scalar>
<module cmlx:templateRef="symaddnuc">
<scalar dataType="xsd:integer" dictRef="cc:basiscount">340</scalar>
<scalar dataType="xsd:integer" dictRef="g:primbasis">788</scalar>
<scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">340</scalar>
<scalar dataType="xsd:integer" dictRef="cc:alphae">101</scalar>
<scalar dataType="xsd:integer" dictRef="cc:betae">101</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">54</scalar>
<scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">54</scalar>
<scalar dataType="xsd:integer" dictRef="cc:uniqatoms">54</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">C27H26Si</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="0.101493" y3="-0.145601" z3="0.501508">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a2" x3="-1.461686" y3="-0.127732" z3="1.64822">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a3" x3="0.841253" y3="-1.944868" z3="0.494259">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a4" x3="-0.35124" y3="0.324744" z3="-1.321107">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a5" x3="1.38335" y3="1.095871" z3="1.202594">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a6" x3="-2.51101" y3="-1.168333" z3="1.303024">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a7" x3="2.018638" y3="-2.157419" z3="-0.436499">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a8" x3="-1.114327" y3="1.627137" z3="-1.499394">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a9" x3="1.154534" y3="1.801547" z3="2.416001">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a10" x3="2.604903" y3="1.343323" z3="0.512149">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a11" x3="-2.401929" y3="-2.502874" z3="1.782197">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a12" x3="3.355434" y3="-2.046537" z3="0.034058">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a13" x3="-0.521699" y3="2.88288" z3="-1.189859">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a14" x3="-3.631108" y3="-0.839947" z3="0.492254">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a15" x3="1.818484" y3="-2.473348" z3="-1.808894">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a16" x3="-2.444682" y3="1.62336" z3="-1.99886">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a17" x3="2.1047" y3="2.717652" z3="2.924104">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a18" x3="3.558589" y3="2.257101" z3="1.015187">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a19" x3="3.311345" y3="2.94793" z3="2.224544">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a20" x3="-3.373399" y3="-3.476234" z3="1.459395">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a21" x3="4.452907" y3="-2.238421" z3="-0.835261">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a22" x3="-1.237024" y3="4.087799" z3="-1.368516">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a23" x3="-4.603847" y3="-1.812008" z3="0.166573">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a24" x3="2.913363" y3="-2.664981" z3="-2.680637">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a25" x3="-3.162482" y3="2.827983" z3="-2.179338">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a26" x3="-4.479767" y3="-3.136471" z3="0.646342">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a27" x3="4.238104" y3="-2.547009" z3="-2.198661">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="C" id="a28" x3="-2.562355" y3="4.068096" z3="-1.862376">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a29" x3="-1.889134" y3="0.892269" z3="1.598554">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a30" x3="-1.101582" y3="-0.279375" z3="2.685021">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a31" x3="0.00408" y3="-2.617869" z3="0.225805">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a32" x3="1.123788" y3="-2.178543" z3="1.539031">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a33" x3="-0.932779" y3="-0.517906" z3="-1.742365">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a34" x3="0.606039" y3="0.353293" z3="-1.879586">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a35" x3="0.222442" y3="1.648119" z3="2.972816">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a36" x3="2.822017" y3="0.819392" z3="-0.426784">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a37" x3="-1.555786" y3="-2.775694" z3="2.425678">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a38" x3="3.53443" y3="-1.808467" z3="1.08963">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a39" x3="0.505083" y3="2.915857" z3="-0.808382">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a40" x3="-3.744485" y3="0.187825" z3="0.128142">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a41" x3="0.795855" y3="-2.582629" z3="-2.191737">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a42" x3="-2.913496" y3="0.667457" z3="-2.263713">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a43" x3="1.90181" y3="3.251816" z3="3.859629">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a44" x3="4.490836" y3="2.428209" z3="0.464618">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a45" x3="4.048841" y3="3.658473" z3="2.61527">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a46" x3="-3.270238" y3="-4.496441" z3="1.846831">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a47" x3="5.474246" y3="-2.15196" z3="-0.446641">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a48" x3="-0.757707" y3="5.042976" z3="-1.124388">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a49" x3="-5.463572" y3="-1.532621" z3="-0.453695">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a50" x3="2.73293" y3="-2.913298" z3="-3.732956">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a51" x3="-4.185286" y3="2.797758" z3="-2.572965">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a52" x3="-5.23621" y3="-3.889148" z3="0.397772">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a53" x3="5.088193" y3="-2.700032" z3="-2.87282">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
<atom elementType="H" id="a54" x3="-3.115509" y3="5.00351" z3="-2.002877">
<property dictRef="g:atomicType">
<scalar dataType="xsd:integer">0</scalar>
</property>
</atom>
</atomArray>
<bondArray>
<bond atomRefs2="a1 a3" order="S"/>
<bond atomRefs2="a1 a2" order="S"/>
<bond atomRefs2="a1 a4" order="S"/>
<bond atomRefs2="a1 a5" order="S"/>
<bond atomRefs2="a2 a6" order="S"/>
<bond atomRefs2="a2 a30" order="S"/>
<bond atomRefs2="a2 a29" order="S"/>
<bond atomRefs2="a3 a7" order="S"/>
<bond atomRefs2="a3 a32" order="S"/>
<bond atomRefs2="a3 a31" order="S"/>
<bond atomRefs2="a4 a8" order="S"/>
<bond atomRefs2="a4 a34" order="S"/>
<bond atomRefs2="a4 a33" order="S"/>
<bond atomRefs2="a5 a10" order="S"/>
<bond atomRefs2="a5 a9" order="S"/>
<bond atomRefs2="a6 a11" order="S"/>
<bond atomRefs2="a6 a14" order="S"/>
<bond atomRefs2="a7 a15" order="S"/>
<bond atomRefs2="a7 a12" order="S"/>
<bond atomRefs2="a8 a13" order="S"/>
<bond atomRefs2="a8 a16" order="S"/>
<bond atomRefs2="a9 a17" order="S"/>
<bond atomRefs2="a9 a35" order="S"/>
<bond atomRefs2="a10 a18" order="S"/>
<bond atomRefs2="a10 a36" order="S"/>
<bond atomRefs2="a11 a20" order="S"/>
<bond atomRefs2="a11 a37" order="S"/>
<bond atomRefs2="a12 a21" order="S"/>
<bond atomRefs2="a12 a38" order="S"/>
<bond atomRefs2="a13 a22" order="S"/>
<bond atomRefs2="a13 a39" order="S"/>
<bond atomRefs2="a14 a23" order="S"/>
<bond atomRefs2="a14 a40" order="S"/>
<bond atomRefs2="a15 a24" order="S"/>
<bond atomRefs2="a15 a41" order="S"/>
<bond atomRefs2="a16 a25" order="S"/>
<bond atomRefs2="a16 a42" order="S"/>
<bond atomRefs2="a17 a19" order="S"/>
<bond atomRefs2="a17 a43" order="S"/>
<bond atomRefs2="a18 a19" order="S"/>
<bond atomRefs2="a18 a44" order="S"/>
<bond atomRefs2="a19 a45" order="S"/>
<bond atomRefs2="a20 a26" order="S"/>
<bond atomRefs2="a20 a46" order="S"/>
<bond atomRefs2="a21 a27" order="S"/>
<bond atomRefs2="a21 a47" order="S"/>
<bond atomRefs2="a22 a28" order="S"/>
<bond atomRefs2="a22 a48" order="S"/>
<bond atomRefs2="a23 a26" order="S"/>
<bond atomRefs2="a23 a49" order="S"/>
<bond atomRefs2="a24 a27" order="S"/>
<bond atomRefs2="a24 a50" order="S"/>
<bond atomRefs2="a25 a28" order="S"/>
<bond atomRefs2="a25 a51" order="S"/>
<bond atomRefs2="a26 a52" order="S"/>
<bond atomRefs2="a27 a53" order="S"/>
<bond atomRefs2="a28 a54" order="S"/>
</bondArray>
<formula concise="C27H26Si"/>
<property dictRef="cml:molmass">
<scalar units="unit:dalton">352.37439999999975</scalar>
</property>
</molecule>
</module>
<module cmlx:templateRef="l202.rotconst">
<array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1704685 0.1364815 0.1053027</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= 25200 NPrTT= 126918 LenC2= 21752 LenP2D= 65536.</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= 340 RedAO= T EigKep= 9.20D-04 NBF= 340</array>
<array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340</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= 318 318 318 318 318 MxSgAt= 54 MxSgA2= 54.</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">-1331.89526834876</scalar>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1332.07798331594</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.182714967184</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1332.36836408851</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.290380772566</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1332.35669987639</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">0.011664212114</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1332.37826400713</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021564130741</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1332.37933325880</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001069251672</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1332.37937427428</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041015478</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1332.37938422151</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009947224</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1332.37960029213</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000216070620</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1332.37962249935</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022207224</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1332.37962165839</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000840956</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1332.37962266575</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001007357</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1332.37962267581</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010055</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1332.37962267689</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001086</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1332.37962267686</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000035</scalar>
</list>
</list>
</module>
<module cmlx:templateRef="l502.ediff">
<list cmlx:templateRef="l502.ediff">
<list>
<scalar dataType="xsd:double" dictRef="g:l502.e">-1332.37962267700</scalar>
<scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000138</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">-1332.37962268</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">1.325615863840e+03</scalar>
<scalar dataType="xsd:double" dictRef="cc:potener">-8.223943823565e+03</scalar>
<scalar dataType="xsd:double" dictRef="cc:eener">3.008220893704e+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=      370102 IEndB=      370102 NGot=   402653184 MDV=   402415663</scalar>
<scalar dataType="xsd:string" dictRef="g:l502">LenX=   402415663 LenY=   402299622</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=    54.</scalar>
<scalar dataType="xsd:string" dictRef="g:l1101">Will process     55 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=1111</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= 402652300 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= 760000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 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 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 0 Test12= 2.41D-14 1.00D-09 XBig12= 6.59D+02 6.06D+00.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 162 AO Fock derivatives at one time.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 1 Test12= 2.41D-14 1.00D-09 XBig12= 1.44D+02 1.80D+00.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 2 Test12= 2.41D-14 1.00D-09 XBig12= 5.06D-01 4.65D-02.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 3 Test12= 2.41D-14 1.00D-09 XBig12= 1.37D-04 6.73D-04.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 4 Test12= 2.41D-14 1.00D-09 XBig12= 3.43D-08 1.48D-05.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 2.41D-14 1.00D-09 XBig12= 3.83D-12 8.36D-08.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.41D-14 1.00D-09 XBig12= 2.02D-15 2.26D-09.</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
<array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 770 with 165 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 305.21 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">360.338 17.825 306.220 20.035 20.460 249.062</array>
<array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">659.499 45.907 544.234 54.633 53.904 486.019</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">PT16002.400S</scalar>
</property>
<property dictRef="cc:jobdatetime.end">
<scalar dataType="xsd:date">2017-12-19T04:11:52.000+01:00</scalar>
</property>
<property dictRef="cc:popanal">
<module cmlx:templateRef="l601.popanal">
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<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">
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<array dataType="xsd:string" dictRef="cc:elementType" size="54">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 H H H H 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="54">1.234221 -0.965447 -0.929763 -0.943734 -0.130201 0.520999 0.515368 0.524398 -0.316718 -0.334983 -0.397213 -0.403305 -0.368877 -0.416331 -0.387467 -0.455847 -0.243320 -0.254149 -0.236429 -0.238197 -0.233945 -0.239614 -0.233438 -0.236706 -0.234450 -0.250936 -0.249936 -0.250855 0.264721 0.239487 0.264937 0.234074 0.241975 0.266212 0.236639 0.249492 0.228154 0.242683 0.253486 0.252926 0.225080 0.239930 0.226514 0.231197 0.229166 0.225324 0.224921 0.224428 0.225300 0.224279 0.225012 0.227552 0.227058 0.226328</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="28">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</array>
<array dataType="xsd:string" dictRef="cc:elementType" size="28">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</array>
<array dataType="xsd:double" dictRef="x:charge" size="28">1.234221 -0.461239 -0.430752 -0.435547 -0.130201 0.520999 0.515368 0.524398 -0.080080 -0.085491 -0.169059 -0.160622 -0.115391 -0.163406 -0.162387 -0.215918 -0.016805 -0.022952 -0.007262 -0.012873 -0.009024 -0.015186 -0.008138 -0.012428 -0.009438 -0.023384 -0.022878 -0.024526</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">1.93240103e-01 9.20773869e-02 1.99640361e-01</array>
</module>
</property>
<property>
<module cmlx:templateRef="l716.polarizability">
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</module>
</property>
<property dictRef="cc:frequencies">
<module cmlx:templateRef="l716.forcematrix">
<module cmlx:templateRef="lowfreq">
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</module>
<module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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</module>
</module>
</module>
