<?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: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="grrm.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module cmlx:templateRef="final-geometry"/>
         <module cmlx:templateRef="frequencies"/>
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar cmlx:templateRef="program.name" dataType="xsd:string">GRRM</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:integer">23</scalar>
               </parameter>
               <parameter dictRef="cc:programDate">
                  <scalar dataType="xsd:string">January 23, 2023</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:jobtype">
                  <scalar dataType="xsd:string">Saddle</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">wB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2svpp</scalar>
               </parameter>
               <parameter dictRef="cc:charge">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="cc:multiplicity">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">1</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="4.54582551" y3="0.51918958" z3="-0.50272472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="6.54177316" y3="0.27525965" z3="-1.23306857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a3" x3="5.76741054" y3="0.98346366" z3="-0.92245827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a4" x3="3.8065784" y3="2.82988589" z3="-0.04897158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="3.57003877" y3="1.47068545" z3="-0.09460638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a6" x3="1.45439674" y3="3.61521091" z3="-0.0522007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a7" x3="2.72542382" y3="3.70641691" z3="0.48757181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="0.5575441" y3="5.19414777" z3="1.52744588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a9" x3="0.34518014" y3="4.34253237" z3="0.47052757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.27844872" y3="5.77048698" z3="1.93569891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a11" x3="1.22108596" y3="2.79594217" z3="-1.11485361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="O" id="a12" x3="2.33079796" y3="0.99805489" z3="0.22192336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="P" id="a13" x3="1.18398075" y3="1.15430223" z3="-0.96260611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">15</scalar>
                        </atom>
                        <atom elementType="O" id="a14" x3="-0.08015413" y3="0.69688634" z3="-0.25010175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="O" id="a15" x3="1.57803661" y3="0.57031038" z3="-2.26478694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.05947105" y3="-1.05879674" z3="0.37485884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.4841825" y3="-1.39258431" z3="6.20160424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.39292309" y3="-1.50611226" z3="5.11786074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a19" x3="0.14291271" y3="-1.76703419" z3="2.33727208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a20" x3="-0.00889655" y3="-0.42619443" z3="4.34289823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.69551407" y3="-2.7238503" z3="4.50677965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a22" x3="0.57857534" y3="-2.84002159" z3="3.12680136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a23" x3="-0.14060808" y3="-0.52380651" z3="2.9499618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a24" x3="-0.23938919" y3="0.54203375" z3="4.79395071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.03453064" y3="-3.57899021" z3="5.09689301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.84216889" y3="-3.78776713" z3="2.64954051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N" id="a27" x3="0.00132416" y3="-1.91981529" z3="0.93592451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C" id="a28" x3="-0.28973908" y3="-3.07089414" z3="0.31110216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.24284984" y3="-3.96326735" z3="0.93767734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a30" x3="0.09662906" y3="-3.28237211" z3="-1.09512473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a31" x3="1.02925671" y3="-3.74509396" z3="-3.69721822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.30894342" y3="-4.59227624" z3="-1.55301896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="0.33966599" y3="-2.2148398" z3="-1.96430454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="0.81701454" y3="-2.44109764" z3="-3.25098678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="0.76995647" y3="-4.82159578" z3="-2.84570604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="0.16169298" y3="-5.4378502" z3="-0.87607699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.18905198" y3="-1.18516187" z3="-1.64871602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="1.04182226" y3="-1.57690202" z3="-3.88100108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="0.95661325" y3="-5.84584609" z3="-3.17819208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.41422104" y3="-3.9263542" z3="-4.70505163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a41" x3="-0.5695553" y3="0.57018715" z3="2.30729393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-0.3386073" y3="0.62943203" z3="1.33954095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a43" x3="-1.00880891" y3="4.08726948" z3="-0.08178578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-2.49680565" y3="-3.42017995" z3="0.29856681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-2.72340148" y3="-2.09743325" z3="-0.09109939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-2.69936483" y3="-1.71799308" z3="-1.32202017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="Si" id="a47" x3="-3.16446502" y3="-1.06056633" z3="-2.84235575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">14</scalar>
                        </atom>
                        <atom elementType="C" id="a48" x3="-2.09348525" y3="0.43473242" z3="-3.12832281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a49" x3="-4.98656769" y3="-0.6602631" z3="-2.73251507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a50" x3="-2.85069427" y3="-2.43427174" z3="-4.06685647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a51" x3="-2.82306131" y3="-1.19016696" z3="0.85177824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a52" x3="-3.03585338" y3="0.18119968" z3="0.52697194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a53" x3="-2.17790864" y3="1.15352952" z3="-2.29732914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a54" x3="-2.4120152" y3="0.94839384" z3="-4.05382589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a55" x3="-1.02382698" y3="0.17959826" z3="-3.22156711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a56" x3="-5.57035879" y3="-1.56046098" z3="-2.46951521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a57" x3="-5.34257355" y3="-0.3065581" z3="-3.71742797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a58" x3="-5.22894638" y3="0.13245263" z3="-2.00433003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a59" x3="-1.80893681" y3="-2.792265" z3="-3.99703113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a60" x3="-3.02160681" y3="-2.07884231" z3="-5.0993943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a61" x3="-3.52491079" y3="-3.29021168" z3="-3.88813625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a62" x3="-4.01094064" y3="0.31066539" z3="0.02882341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a63" x3="-2.21191346" y3="0.56472143" z3="-0.09173405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a64" x3="-3.0325774" y3="0.70239483" z3="1.49080966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a65" x3="4.19025123" y3="-0.92203306" z3="-0.4330384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a66" x3="4.27035193" y3="-1.75259779" z3="-1.55650873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a67" x3="3.90440226" y3="-3.09408043" z3="-1.4771753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a68" x3="3.43827606" y3="-3.58713303" z3="-0.26337954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a69" x3="3.3448954" y3="-2.78562195" z3="0.87062155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a70" x3="3.72598804" y3="-1.45647606" z3="0.77878108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a71" x3="4.58952558" y3="-1.33245096" z3="-2.51331092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a72" x3="3.94871112" y3="-3.75032694" z3="-2.34708403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N" id="a73" x3="3.0114613" y3="-4.98440749" z3="-0.17127906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H" id="a74" x3="2.97987904" y3="-3.20011035" z3="1.81014441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a75" x3="3.64916618" y3="-0.81693173" z3="1.66073832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a76" x3="-2.04646002" y3="3.70597426" z3="0.77900921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a77" x3="-3.29174609" y3="3.3449523" z3="0.2766083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a78" x3="-3.48493929" y3="3.36005051" z3="-1.10046601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a79" x3="-2.49320253" y3="3.79175068" z3="-1.97796831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a80" x3="-1.25759828" y3="4.15363766" z3="-1.46123848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a81" x3="-1.85474527" y3="3.63158402" z3="1.85251159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a82" x3="-4.09615724" y3="3.01145228" z3="0.93296098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N" id="a83" x3="-4.73602373" y3="2.82895" z3="-1.65103524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H" id="a84" x3="-2.68621607" y3="3.80441749" z3="-3.05085682">
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                        </atom>
                        <atom elementType="H" id="a85" x3="-0.45992497" y3="4.45855329" z3="-2.140465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a86" x3="3.35538168" y3="-5.74540313" z3="-1.04724452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
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                        <atom elementType="O" id="a87" x3="2.31849108" y3="-5.30089002" z3="0.77899871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="O" id="a88" x3="-5.53592034" y3="2.34646665" z3="-0.87193337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">2</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="4.55042751" y3="0.52011403" z3="-0.50105901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="6.54528051" y3="0.27748906" z3="-1.23496491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a3" x3="5.7710076" y3="0.98507674" z3="-0.92273484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a4" x3="3.80966875" y3="2.83062334" z3="-0.04721005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="3.57505366" y3="1.47116438" z3="-0.09108599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a6" x3="1.45599823" y3="3.61357262" z3="-0.05015722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a7" x3="2.72727706" y3="3.70623991" z3="0.48890585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="0.55844249" y3="5.19371618" z3="1.52755025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a9" x3="0.3462812" y3="4.34096759" z3="0.471472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.27769704" y3="5.77039439" z3="1.93504622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a11" x3="1.22278026" y3="2.79272359" z3="-1.11176905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="O" id="a12" x3="2.33646137" y3="0.99786006" z3="0.2270249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="P" id="a13" x3="1.19148745" y3="1.15174876" z3="-0.95964027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">15</scalar>
                        </atom>
                        <atom elementType="O" id="a14" x3="-0.07150764" y3="0.68877093" z3="-0.24823264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="O" id="a15" x3="1.58980325" y3="0.56799685" z3="-2.26053956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.074269" y3="-1.0517686" z3="0.37267077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.47519867" y3="-1.39097677" z3="6.20222918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.38694764" y3="-1.50291625" z3="5.11802604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a19" x3="0.14394958" y3="-1.75983886" z3="2.33839195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a20" x3="-0.0123824" y3="-0.4218407" z3="4.34419627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.69202364" y3="-2.72029445" z3="4.50654229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a22" x3="0.57822184" y3="-2.83441361" z3="3.12664101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a23" x3="-0.13960522" y3="-0.51628448" z3="2.9499315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a24" x3="-0.24332815" y3="0.54568236" z3="4.79640387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.03059998" y3="-3.57564431" z3="5.09646699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.84520059" y3="-3.78046504" z3="2.6479534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N" id="a27" x3="0.00747722" y3="-1.91302116" z3="0.93536057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C" id="a28" x3="-0.26372383" y3="-3.06057951" z3="0.31173862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.25154761" y3="-3.95318599" z3="0.93926114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a30" x3="0.1013584" y3="-3.27430496" z3="-1.09522229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a31" x3="1.02291139" y3="-3.74741107" z3="-3.69810563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.30707082" y3="-4.58681462" z3="-1.54965977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="0.3427047" y3="-2.20938973" z3="-1.96860221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="0.81459175" y3="-2.44127386" z3="-3.25593577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="0.76358009" y3="-4.82101578" z3="-2.84280148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="0.15938477" y3="-5.42942619" z3="-0.86931991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.19443615" y3="-1.17864709" z3="-1.65591571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="1.03813091" y3="-1.58008445" z3="-3.89043803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="0.94634805" y3="-5.84660129" z3="-3.17307593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.40396624" y3="-3.93271894" z3="-4.70672777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a41" x3="-0.56096516" y3="0.57984977" z3="2.30888831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-0.3385554" y3="0.63395417" z3="1.33831503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a43" x3="-1.00776105" y3="4.08528851" z3="-0.08111026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-2.53367824" y3="-3.42783571" z3="0.29457168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-2.72394596" y3="-2.10603423" z3="-0.09061983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-2.6823161" y3="-1.71714553" z3="-1.32333868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="Si" id="a47" x3="-3.16367824" y3="-1.06540135" z3="-2.83563714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">14</scalar>
                        </atom>
                        <atom elementType="C" id="a48" x3="-2.09770715" y3="0.43288839" z3="-3.13163548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a49" x3="-4.9860176" y3="-0.66441511" z3="-2.72481325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a50" x3="-2.85458134" y3="-2.43498931" z3="-4.06728148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a51" x3="-2.80917032" y3="-1.19291204" z3="0.85512514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a52" x3="-3.03077239" y3="0.17412259" z3="0.52654259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a53" x3="-2.17949212" y3="1.15241378" z3="-2.30090761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a54" x3="-2.42107276" y3="0.94500342" z3="-4.05624888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a55" x3="-1.02803001" y3="0.17936434" z3="-3.2291693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a56" x3="-5.57108823" y3="-1.5638962" z3="-2.46216501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a57" x3="-5.34063369" y3="-0.31048233" z3="-3.71016019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a58" x3="-5.2281754" y3="0.12864465" z3="-1.9969291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a62" x3="-4.00917751" y3="0.29829992" z3="0.03285762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a63" x3="-2.21358299" y3="0.56235277" z3="-0.09817909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a64" x3="-3.02656688" y3="0.69998972" z3="1.48811078">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a66" x3="4.27261755" y3="-1.75126556" z3="-1.5556489">
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                        </atom>
                        <atom elementType="C" id="a67" x3="3.90585277" y3="-3.09261235" z3="-1.47643959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a68" x3="3.44128455" y3="-3.58593834" z3="-0.26218891">
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                        </atom>
                        <atom elementType="C" id="a69" x3="3.35088615" y3="-2.78502347" z3="0.87256104">
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                        </atom>
                        <atom elementType="C" id="a70" x3="3.73252356" y3="-1.45606125" z3="0.78074552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a71" x3="4.59011831" y3="-1.33081944" z3="-2.51286336">
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                        </atom>
                        <atom elementType="H" id="a72" x3="3.9480737" y3="-3.74839331" z3="-2.34685545">
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                        </atom>
                        <atom elementType="N" id="a73" x3="3.01193927" y3="-4.98239024" z3="-0.17019038">
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                        </atom>
                        <atom elementType="H" id="a74" x3="2.98789969" y3="-3.20017782" z3="1.81262389">
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                        </atom>
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                        </atom>
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               <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">0.002322398758 0.000230492411 0.019429158017 0.005337664288</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="345">-0.022392587 -0.000008747 0.000048254 0.000100840 0.000162520 0.000227033 0.000242789 0.000271660 0.000304738 0.000508424 0.000557588 0.000590050 0.000642391 0.000790471 0.000841850 0.000879666 0.001033117 0.001070987 0.001175824 0.001226083 0.001253869 0.001347877 0.001449668 0.001540650 0.001580584 0.001809522 0.001922805 0.002114626 0.002384627 0.002729033 0.002822897 0.003075830 0.003326090 0.003565872 0.003760642 0.003908371 0.004151182 0.004337960 0.004723336 0.005099769 0.005304550 0.005714462 0.006155196 0.006531588 0.006952783 0.007059592 0.007855451 0.008171992 0.008571673 0.009357568 0.009648300 0.010137989 0.011588902 0.012039430 0.012366321 0.013494093 0.013721274 0.014357840 0.014893490 0.015366027 0.015806490 0.015898254 0.016263213 0.016894521 0.017625659 0.017999633 0.018727677 0.019582499 0.020668683 0.021363123 0.022527387 0.022618436 0.023573221 0.023803309 0.025740113 0.026133205 0.026623411 0.027310908 0.027546369 0.028667280 0.029210965 0.029901719 0.030361610 0.031109573 0.033908151 0.035438884 0.037172394 0.038012520 0.038718968 0.039537563 0.040254176 0.041806817 0.044720117 0.046545752 0.046634141 0.047435424 0.048697171 0.049189643 0.049797355 0.050779430 0.051434493 0.051771934 0.052055689 0.052261382 0.052437144 0.053126662 0.054859480 0.055563832 0.056506533 0.056612368 0.056925548 0.057117211 0.057828358 0.058953517 0.059803492 0.060052123 0.060205802 0.061185712 0.064082206 0.064358746 0.064617408 0.065197712 0.065694400 0.067127891 0.071532660 0.073450380 0.075829919 0.076123767 0.077494880 0.081043308 0.082606105 0.086620974 0.088942870 0.089540764 0.091657711 0.092345023 0.093746219 0.093851309 0.094695203 0.095423144 0.096419548 0.098346518 0.098599573 0.098990074 0.099354397 0.100157915 0.100759761 0.101012342 0.101462495 0.101810742 0.104085824 0.104329806 0.105327781 0.105824227 0.106182473 0.107368287 0.108417311 0.109201538 0.111447209 0.111877518 0.116108623 0.116427904 0.116974672 0.121393004 0.123400747 0.126455954 0.126999701 0.127836219 0.131361990 0.132160837 0.133603058 0.136200300 0.140923080 0.143036446 0.144841184 0.145705697 0.146215203 0.146470294 0.151537044 0.155814729 0.160522213 0.170108883 0.170773659 0.175816114 0.179120294 0.182792902 0.183092235 0.187322509 0.190559401 0.191950005 0.198226261 0.201345620 0.202243028 0.204760517 0.205738360 0.206902139 0.208352919 0.208936965 0.213052179 0.215639988 0.217353243 0.224128392 0.225783118 0.227227209 0.231941848 0.232710314 0.235915127 0.242390797 0.254265053 0.254529129 0.256767229 0.262260421 0.270978464 0.279753008 0.286639780 0.287650912 0.290482059 0.295788993 0.299132734 0.303971125 0.309534554 0.311715699 0.318516259 0.319844351 0.320568629 0.328980308 0.343101923 0.346217301 0.346553560 0.350171580 0.353473255 0.354690467 0.355470280 0.361840424 0.363342550 0.380105777 0.404304303 0.417903216 0.425851830 0.444845033 0.462946136 0.466349240 0.473556328 0.473906740 0.478185940 0.478215232 0.501392400 0.505594073 0.539867116 0.560170262 0.566999567 0.569978559 0.583435516 0.596475140 0.608050594 0.637409874 0.644613035 0.669249989 0.670502960 0.670794742 0.677534460 0.679070019 0.681139873 0.696238371 0.705252443 0.705329187 0.715924382 0.737452108 0.749535673 0.772817822 0.778039564 0.804558292 0.805219426 0.808646371 0.810970502 0.820460392 0.821664792 0.824647614 0.825604175 0.829610334 0.831205279 0.835558788 0.837551892 0.839251315 0.847903384 0.856371443 0.861978995 0.867532461 0.868165812 0.873857749 0.874376898 0.894068989 0.894729249 0.904104401 0.923930416 0.925287112 0.931948967 0.939264258 0.964104506 0.966691069 0.977361752 0.987373400 1.002886621 1.017867420 1.037047789 1.045333590 1.052988625 1.054665354 1.071725214 1.085041325 1.090466469 1.110680328 1.114889470 1.122444885 1.122500640 1.123780737 1.137122315 1.164556724 1.172686727 1.176603993 1.178394930 1.181302574 1.200835211 1.203372715 1.233385713 1.240374320 1.246911537 1.302170232 1.305311113 1.319824979 1.328811648 1.330989842 1.332038967 1.335761778 1.336544870 1.343484174 1.348472220 1.373944775 1.377568665 1.379614503 1.380487255 1.381572505 1.553992079 1.670704443 1.671596256</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">3</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="4.55808358" y3="0.52222169" z3="-0.49787202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="6.55212229" y3="0.28147828" z3="-1.23478844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a3" x3="5.77764282" y3="0.98828466" z3="-0.92128556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a4" x3="3.81519905" y3="2.83216043" z3="-0.04458234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="3.58209104" y3="1.47242952" z3="-0.08735853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a6" x3="1.46063361" y3="3.61223496" z3="-0.04876698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a7" x3="2.731595" y3="3.70675715" z3="0.4907811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="0.56055361" y3="5.1915928" z3="1.52819712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a9" x3="0.34967415" y3="4.33802476" z3="0.47246236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-0.27642811" y3="5.76745751" z3="1.93512081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a11" x3="1.22923818" y3="2.79092245" z3="-1.1104931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="O" id="a12" x3="2.34373244" y3="0.9981931" z3="0.23085473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="P" id="a13" x3="1.20048202" y3="1.15006881" z3="-0.95792685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">15</scalar>
                        </atom>
                        <atom elementType="O" id="a14" x3="-0.06383059" y3="0.68668731" z3="-0.24901791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="O" id="a15" x3="1.6021" y3="0.56533826" z3="-2.2573265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="0.0741026" y3="-1.04746134" z3="0.37028753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="0.46115613" y3="-1.38592205" z3="6.20188533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="0.37655535" y3="-1.49741414" z3="5.11732671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a19" x3="0.14038763" y3="-1.75400294" z3="2.3370222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a20" x3="-0.01947511" y3="-0.41590266" z3="4.34256801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.68342322" y3="-2.71470184" z3="4.50641124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a22" x3="0.57304912" y3="-2.82855125" z3="3.12632858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a23" x3="-0.14249254" y3="-0.50969357" z3="2.94775065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a24" x3="-0.2506966" y3="0.5517545" z3="4.79437689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="1.02088922" y3="-3.57002533" z3="5.09696571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="0.84260377" y3="-3.77394192" z3="2.64787767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N" id="a27" x3="0.00751372" y3="-1.90875508" z3="0.9337165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="C" id="a28" x3="-0.25763175" y3="-3.05732918" z3="0.31127255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.25276574" y3="-3.947924" z3="0.9386396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a30" x3="0.10288637" y3="-3.2719938" z3="-1.09545364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a31" x3="1.01237409" y3="-3.7536526" z3="-3.70044633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="0.30418557" y3="-4.58605303" z3="-1.54717637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="0.34341997" y3="-2.20922753" z3="-1.97197462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="0.8091165" y3="-2.44581158" z3="-3.26068337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="0.75483206" y3="-4.8246818" z3="-2.84138269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="0.1568539" y3="-5.42618019" z3="-0.86374849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="0.19923382" y3="-1.17727539" z3="-1.66122583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="1.03165127" y3="-1.58721328" z3="-3.89903983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="0.93370775" y3="-5.8515241" z3="-3.16973028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="1.38782454" y3="-3.94238808" z3="-4.71054561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a41" x3="-0.55868495" y3="0.58778746" z3="2.30616889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-0.33608445" y3="0.63999724" z3="1.33559824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a43" x3="-1.00421356" y3="4.08110119" z3="-0.08013269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-2.54421675" y3="-3.43267376" z3="0.28863982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-2.72205358" y3="-2.10985418" z3="-0.09211843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-2.66886371" y3="-1.7155026" z3="-1.32392466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="Si" id="a47" x3="-3.16530666" y3="-1.06897188" z3="-2.83299956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">14</scalar>
                        </atom>
                        <atom elementType="C" id="a48" x3="-2.10373998" y3="0.43091822" z3="-3.13757417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a49" x3="-4.98757159" y3="-0.67062856" z3="-2.71116226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a50" x3="-2.86265733" y3="-2.4370386" z3="-4.0682501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a51" x3="-2.80301115" y3="-1.19747197" z3="0.856103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a52" x3="-3.02723275" y3="0.16882938" z3="0.52826192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a53" x3="-2.18337115" y3="1.151774" z3="-2.30776456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a54" x3="-2.43228767" y3="0.94070903" z3="-4.06164048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a55" x3="-1.0340256" y3="0.17885557" z3="-3.23914608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a56" x3="-5.57013858" y3="-1.57056145" z3="-2.4444795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a57" x3="-5.34794109" y3="-0.31805692" z3="-3.69487199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a58" x3="-5.22648856" y3="0.12290837" z3="-1.9827376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a59" x3="-1.82067363" y3="-2.79631478" z3="-4.00889496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a60" x3="-3.04134694" y3="-2.07501867" z3="-5.09721186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a61" x3="-3.53578596" y3="-3.29394166" z3="-3.8898765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a62" x3="-4.0085559" y3="0.29253173" z3="0.04021107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a63" x3="-2.21419559" y3="0.55729861" z3="-0.10182833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a64" x3="-3.01746435" y3="0.69561925" z3="1.48924883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a65" x3="4.20304068" y3="-0.9191931" z3="-0.4282755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a66" x3="4.27569084" y3="-1.74818676" z3="-1.5534298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a67" x3="3.90684688" y3="-3.0889903" z3="-1.47444438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a68" x3="3.44510518" y3="-3.58275716" z3="-0.2592712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a69" x3="3.35986793" y3="-2.78301458" z3="0.87678695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a70" x3="3.74392228" y3="-1.45467839" z3="0.78515087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a71" x3="4.5903449" y3="-1.32710461" z3="-2.51130016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a72" x3="3.94488136" y3="-3.74386362" z3="-2.34578384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="N" id="a73" x3="3.01274502" y3="-4.97833109" z3="-0.16781301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                        </atom>
                        <atom elementType="H" id="a74" x3="2.99888625" y3="-3.19862912" z3="1.81748706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a75" x3="3.67313781" y3="-0.81606508" z3="1.66831403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a76" x3="-2.0417258" y3="3.69893003" z3="0.78048374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a77" x3="-3.28777118" y3="3.33997496" z3="0.27816595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a78" x3="-3.48203366" y3="3.35816158" z3="-1.09862175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                     </bondArray>
                     <formula concise="C53H48N3O11PSi">
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                        <bond atomRefs2="a110 a112" order="S"/>
                        <bond atomRefs2="a110 a113" order="S"/>
                        <bond atomRefs2="a114 a117" order="S"/>
                        <bond atomRefs2="a114 a115" order="S"/>
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                     </bondArray>
                     <formula concise="C53H48N3O11PSi">
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                     </formula>
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               </module>
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                        <bond atomRefs2="a103 a105" order="S"/>
                        <bond atomRefs2="a103 a107" order="S"/>
                        <bond atomRefs2="a106 a108" order="S"/>
                        <bond atomRefs2="a106 a107" order="S"/>
                        <bond atomRefs2="a107 a109" order="S"/>
                        <bond atomRefs2="a110 a111" order="S"/>
                        <bond atomRefs2="a110 a112" order="S"/>
                        <bond atomRefs2="a110 a113" order="S"/>
                        <bond atomRefs2="a114 a117" order="S"/>
                        <bond atomRefs2="a114 a115" order="S"/>
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                     </bondArray>
                     <formula concise="C53H48N3O11PSi">
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                     </formula>
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               </module>
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                        <bond atomRefs2="a100 a101" order="S"/>
                        <bond atomRefs2="a101 a106" order="S"/>
                        <bond atomRefs2="a102 a103" order="S"/>
                        <bond atomRefs2="a102 a104" order="S"/>
                        <bond atomRefs2="a103 a105" order="S"/>
                        <bond atomRefs2="a103 a107" order="S"/>
                        <bond atomRefs2="a106 a108" order="S"/>
                        <bond atomRefs2="a106 a107" order="S"/>
                        <bond atomRefs2="a107 a109" order="S"/>
                        <bond atomRefs2="a110 a111" order="S"/>
                        <bond atomRefs2="a110 a112" order="S"/>
                        <bond atomRefs2="a110 a113" order="S"/>
                        <bond atomRefs2="a114 a117" order="S"/>
                        <bond atomRefs2="a114 a115" order="S"/>
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                     </bondArray>
                     <formula concise="C53H48N3O11PSi">
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                     </formula>
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</molecule>
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                        <bond atomRefs2="a96 a97" order="S"/>
                        <bond atomRefs2="a96 a98" order="S"/>
                        <bond atomRefs2="a98 a99" order="S"/>
                        <bond atomRefs2="a100 a102" order="S"/>
                        <bond atomRefs2="a100 a101" order="S"/>
                        <bond atomRefs2="a101 a106" order="S"/>
                        <bond atomRefs2="a102 a103" order="S"/>
                        <bond atomRefs2="a102 a104" order="S"/>
                        <bond atomRefs2="a103 a105" order="S"/>
                        <bond atomRefs2="a103 a107" order="S"/>
                        <bond atomRefs2="a106 a108" order="S"/>
                        <bond atomRefs2="a106 a107" order="S"/>
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                        <bond atomRefs2="a110 a111" order="S"/>
                        <bond atomRefs2="a110 a112" order="S"/>
                        <bond atomRefs2="a110 a113" order="S"/>
                        <bond atomRefs2="a114 a117" order="S"/>
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                     </bondArray>
                     <formula concise="C53H48N3O11PSi">
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                     </formula>
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                        <bond atomRefs2="a92 a93" order="S"/>
                        <bond atomRefs2="a92 a94" order="S"/>
                        <bond atomRefs2="a93 a95" order="S"/>
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                        <bond atomRefs2="a96 a97" order="S"/>
                        <bond atomRefs2="a96 a98" order="S"/>
                        <bond atomRefs2="a98 a99" order="S"/>
                        <bond atomRefs2="a100 a102" order="S"/>
                        <bond atomRefs2="a100 a101" order="S"/>
                        <bond atomRefs2="a101 a106" order="S"/>
                        <bond atomRefs2="a102 a103" order="S"/>
                        <bond atomRefs2="a102 a104" order="S"/>
                        <bond atomRefs2="a103 a105" order="S"/>
                        <bond atomRefs2="a103 a107" order="S"/>
                        <bond atomRefs2="a106 a108" order="S"/>
                        <bond atomRefs2="a106 a107" order="S"/>
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                     </bondArray>
                     <formula concise="C53H48N3O11PSi">
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                     </formula>
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                        <bond atomRefs2="a83 a88" order="S"/>
                        <bond atomRefs2="a90 a92" order="S"/>
                        <bond atomRefs2="a90 a91" order="S"/>
                        <bond atomRefs2="a91 a96" order="S"/>
                        <bond atomRefs2="a92 a93" order="S"/>
                        <bond atomRefs2="a92 a94" order="S"/>
                        <bond atomRefs2="a93 a95" order="S"/>
                        <bond atomRefs2="a93 a98" order="S"/>
                        <bond atomRefs2="a96 a97" order="S"/>
                        <bond atomRefs2="a96 a98" order="S"/>
                        <bond atomRefs2="a98 a99" order="S"/>
                        <bond atomRefs2="a100 a102" order="S"/>
                        <bond atomRefs2="a100 a101" order="S"/>
                        <bond atomRefs2="a101 a106" order="S"/>
                        <bond atomRefs2="a102 a103" order="S"/>
                        <bond atomRefs2="a102 a104" order="S"/>
                        <bond atomRefs2="a103 a105" order="S"/>
                        <bond atomRefs2="a103 a107" order="S"/>
                        <bond atomRefs2="a106 a108" order="S"/>
                        <bond atomRefs2="a106 a107" order="S"/>
                        <bond atomRefs2="a107 a109" order="S"/>
                        <bond atomRefs2="a110 a112" order="S"/>
                        <bond atomRefs2="a110 a111" order="S"/>
                        <bond atomRefs2="a110 a113" order="S"/>
                        <bond atomRefs2="a114 a117" order="S"/>
                        <bond atomRefs2="a114 a115" order="S"/>
                        <bond atomRefs2="a114 a116" order="S"/>
                     </bondArray>
                     <formula concise="C53H48N3O11PSi">
                        <atomArray count="53 48 3 11 1 1" elementType="C H N O P Si"/>
                     </formula>
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                        <scalar units="unit:dalton">913.639861000001</scalar>
                     </property>
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</formula>
</molecule>
               </module>
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                        <bond atomRefs2="a79 a80" order="S"/>
                        <bond atomRefs2="a79 a84" order="S"/>
                        <bond atomRefs2="a80 a85" order="S"/>
                        <bond atomRefs2="a83 a89" order="S"/>
                        <bond atomRefs2="a83 a88" order="S"/>
                        <bond atomRefs2="a90 a92" order="S"/>
                        <bond atomRefs2="a90 a91" order="S"/>
                        <bond atomRefs2="a91 a96" order="S"/>
                        <bond atomRefs2="a92 a93" order="S"/>
                        <bond atomRefs2="a92 a94" order="S"/>
                        <bond atomRefs2="a93 a95" order="S"/>
                        <bond atomRefs2="a93 a98" order="S"/>
                        <bond atomRefs2="a96 a97" order="S"/>
                        <bond atomRefs2="a96 a98" order="S"/>
                        <bond atomRefs2="a98 a99" order="S"/>
                        <bond atomRefs2="a100 a102" order="S"/>
                        <bond atomRefs2="a100 a101" order="S"/>
                        <bond atomRefs2="a101 a106" order="S"/>
                        <bond atomRefs2="a102 a103" order="S"/>
                        <bond atomRefs2="a102 a104" order="S"/>
                        <bond atomRefs2="a103 a105" order="S"/>
                        <bond atomRefs2="a103 a107" order="S"/>
                        <bond atomRefs2="a106 a108" order="S"/>
                        <bond atomRefs2="a106 a107" order="S"/>
                        <bond atomRefs2="a107 a109" order="S"/>
                        <bond atomRefs2="a110 a112" order="S"/>
                        <bond atomRefs2="a110 a111" order="S"/>
                        <bond atomRefs2="a110 a113" order="S"/>
                        <bond atomRefs2="a114 a117" order="S"/>
                        <bond atomRefs2="a114 a115" order="S"/>
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                     </bondArray>
                     <formula concise="C53H48N3O11PSi">
                        <atomArray count="53 48 3 11 1 1" elementType="C H N O P Si"/>
                     </formula>
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                        <scalar units="unit:dalton">913.639861000001</scalar>
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</formula>
</molecule>
               </module>
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                        <bond atomRefs2="a73 a86" order="S"/>
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                        <bond atomRefs2="a79 a80" order="S"/>
                        <bond atomRefs2="a79 a84" order="S"/>
                        <bond atomRefs2="a80 a85" order="S"/>
                        <bond atomRefs2="a83 a89" order="S"/>
                        <bond atomRefs2="a83 a88" order="S"/>
                        <bond atomRefs2="a90 a92" order="S"/>
                        <bond atomRefs2="a90 a91" order="S"/>
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                        <bond atomRefs2="a92 a93" order="S"/>
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                        <bond atomRefs2="a96 a98" order="S"/>
                        <bond atomRefs2="a98 a99" order="S"/>
                        <bond atomRefs2="a100 a102" order="S"/>
                        <bond atomRefs2="a100 a101" order="S"/>
                        <bond atomRefs2="a101 a106" order="S"/>
                        <bond atomRefs2="a102 a103" order="S"/>
                        <bond atomRefs2="a102 a104" order="S"/>
                        <bond atomRefs2="a103 a105" order="S"/>
                        <bond atomRefs2="a103 a107" order="S"/>
                        <bond atomRefs2="a106 a108" order="S"/>
                        <bond atomRefs2="a106 a107" order="S"/>
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                     </bondArray>
                     <formula concise="C53H48N3O11PSi">
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                     </formula>
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                        <bond atomRefs2="a80 a85" order="S"/>
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                        <bond atomRefs2="a83 a88" order="S"/>
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                        <bond atomRefs2="a90 a91" order="S"/>
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                        <bond atomRefs2="a92 a93" order="S"/>
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                        <bond atomRefs2="a96 a98" order="S"/>
                        <bond atomRefs2="a98 a99" order="S"/>
                        <bond atomRefs2="a100 a102" order="S"/>
                        <bond atomRefs2="a100 a101" order="S"/>
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                        <bond atomRefs2="a102 a103" order="S"/>
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                        <bond atomRefs2="a103 a105" order="S"/>
                        <bond atomRefs2="a103 a107" order="S"/>
                        <bond atomRefs2="a106 a108" order="S"/>
                        <bond atomRefs2="a106 a107" order="S"/>
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                     </bondArray>
                     <formula concise="C53H48N3O11PSi">
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                     </formula>
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                        <bond atomRefs2="a100 a102" order="S"/>
                        <bond atomRefs2="a100 a101" order="S"/>
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                        <bond atomRefs2="a102 a103" order="S"/>
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                     <formula concise="C53H48N3O11PSi">
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                     <formula concise="C53H48N3O11PSi">
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                     <formula concise="C53H48N3O11PSi">
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               <property dictRef="cc:thermochemistry">
                  <module cmlx:templateRef="thermo">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                     <list cmlx:templateRef="state"/>
                     <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-3667.663277184225</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.923265232922</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-3666.740011951303</scalar>
                     <scalar cmlx:templateRef="thermal-tr" dataType="xsd:double" dictRef="cc:ethermo.trans" units="nonsi:hartree">0.001416276854</scalar>
                     <scalar cmlx:templateRef="thermal-rot" dataType="xsd:double" dictRef="cc:ethermo.rot" units="nonsi:hartree">0.001416276854</scalar>
                     <scalar cmlx:templateRef="thermal-vib" dataType="xsd:double" dictRef="cc:ethermo.vib" units="nonsi:hartree">0.981674402151</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.985451140428</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-3666.677826043797</scalar>
                     <scalar cmlx:templateRef="entropy-el" dataType="xsd:double" dictRef="cc:s.elect" units="nonsi2:hartree.K-1">0.000000000000</scalar>
                     <scalar cmlx:templateRef="entropy-tr" dataType="xsd:double" dictRef="cc:s.trans" units="nonsi2:hartree.K-1">0.000074044432</scalar>
                     <scalar cmlx:templateRef="entropy-rot" dataType="xsd:double" dictRef="cc:s.rot" units="nonsi2:hartree.K-1">0.000064333937</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber" units="nonsi2:hartree.K-1">1</scalar>
                     <list cmlx:templateRef="entropy-rot"/>
                     <scalar cmlx:templateRef="entropy-vib" dataType="xsd:double" dictRef="cc:s.vib" units="nonsi2:hartree.K-1">0.000381944279</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.830316942958</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-3666.832960241267</scalar>
                  </module>
                  <module cmlx:templateRef="thermo">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                     <list cmlx:templateRef="state"/>
                     <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-3667.663277184225</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.923265232922</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-3666.740011951303</scalar>
                     <scalar cmlx:templateRef="thermal-tr" dataType="xsd:double" dictRef="cc:ethermo.trans" units="nonsi:hartree">0.001416276854</scalar>
                     <scalar cmlx:templateRef="thermal-rot" dataType="xsd:double" dictRef="cc:ethermo.rot" units="nonsi:hartree">0.001416276854</scalar>
                     <scalar cmlx:templateRef="thermal-vib" dataType="xsd:double" dictRef="cc:ethermo.vib" units="nonsi:hartree">0.981674402151</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.985451140428</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-3666.677826043797</scalar>
                     <scalar cmlx:templateRef="entropy-el" dataType="xsd:double" dictRef="cc:s.elect" units="nonsi2:hartree.K-1">0.000000000000</scalar>
                     <scalar cmlx:templateRef="entropy-tr" dataType="xsd:double" dictRef="cc:s.trans" units="nonsi2:hartree.K-1">0.000074044432</scalar>
                     <scalar cmlx:templateRef="entropy-rot" dataType="xsd:double" dictRef="cc:s.rot" units="nonsi2:hartree.K-1">0.000064333937</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber" units="nonsi2:hartree.K-1">1</scalar>
                     <list cmlx:templateRef="entropy-rot"/>
                     <scalar cmlx:templateRef="entropy-vib" dataType="xsd:double" dictRef="cc:s.vib" units="nonsi2:hartree.K-1">0.000381944279</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.830316942958</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-3666.832960241267</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule cmlx:templateRef="atom" id="molecule">
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                  </atom>
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                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
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                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
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                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C" id="a5" x3="3.61144803" y3="1.48223141" z3="-0.06602753">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
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                  </atom>
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                  </atom>
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                  </atom>
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                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
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                  </atom>
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                  </atom>
                  <atom elementType="P" id="a13" x3="1.23924032" y3="1.15261286" z3="-0.95935745">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">15</scalar>
                  </atom>
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                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
                  <atom elementType="O" id="a15" x3="1.65537257" y3="0.56222632" z3="-2.25108832">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
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                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a17" x3="0.41394804" y3="-1.39773404" z3="6.18653165">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
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